Process Simulation For Sustainable

Opinions expressed in the present publication do not necessarily reflect the views of the United
Nations Industrial Development Organization (UNIDO) or the International Centre for Science and
High Technology (ICS). Mention of the names of firms and commercial products does not imply
endorsement by UNIDO or ICS.
No use of this publication may be made for resale or for any other commercial purpose
whatsoever without prior permission in writing from ICS.
This is not a formal document and has been produced without formal editing.
ICS-UNIDO is supported by the Italian Ministry of Foreign Affairs

© United Nations Industrial Development Organization and the International Centre for Science and
High Technology, 2002
Earth, Environmental and Marine Sciences and Technologies

International Centre for Science and High Technology
ICS-UNIDO, AREA Science Park
Padriciano 99, 34012 Trieste, Italy
Tel.: +39-040-9228108 Fax: +39-040-9228136
E-mail: elisa.roa@ics.trieste.it
INTERNATIONAL CENTRE FOR
SCIENCE AND HIGH TECHNOLOGY
The Role of Process Simulation

in Sustainable Industrial Development
EGM Proceedings
Trieste, Italy, 1-3 October 2001
Scientific Editor
Maurizio Fermeglia
UNITED NATIONS
INDUSTRIAL DEVELOPMENT ORGANIZATION
Preface
In the Third Millennium, “sustainability” is increasingly becoming a key social,

political, scientific and engineering issue. Indeed, there are increasing signs that it will
become a major new paradigm, influencing the future society and the forthcoming
engineering. With their knowledge of chemistry, physics, mass and energy flows, and process
technology, chemical engineers are in a pre-eminent position to play a major role in
implementing sustainable development. This role is wide. Traditionally it concerns the design
and the operation of chemical process plants. Nowadays, it also concerns ethical and rational
public policy, involving science and technology.
The sustainable development, which can be very simply defined as a process in which
one tries not to take more from nature than nature can replenish, can be obtained without
sacrificing the many benefits that modern technology has brought. The only problem is that
technology respects the imposed constraints. Engineers are asked to do this by designing new
processes and/or by modifying existing processes aiming at using renewable resources and
producing by-products that can be returned to the earth.
A decision-support system is a set of decision-making tools that are designed to help
decision-makers to take appropriate steps in the development of new ideas and new concepts.
A complete decision-support system is made up by different components, being experience
and knowledge the most important ones. Informatic tools, such as geographic information
systems, optimization techniques and modeling tools, are of great help in the process of
establishing a knowledge base for decision-makers.
Process simulation, analysis, optimization and control can play a dramatically
important role in the decision-support system within the framework of sustainable
development by allowing engineers to perform process screening and a-priori analysis on the
feasibility of a given industrial plant, as well as performing simulation of performances of
waste water treatment and air pollution control. Integration of three fundamental topics: 1)
process simulation; 2) environmental simulation; and 3) process control, can give, within the
framework of the sustainable development theory, a solution for a decision-making system in
developed and developing countries.
For these reasons, there is the urgent need to transfer consciousness and familiarity
with informatic tools and techniques, implementing the three general topics mentioned above.
In this respect, ICS-UNIDO organized an Expert Group Meeting in which experts discussed
the different aspects of process simulation, with particular attention to the state-of-the-art
and the future trends of process simulation and to its applicability in developing countries,
within the framework of sustainable development.
Gennaro Longo
Area Director
Earth, Environmental and Marine
Sciences and Technologies
i
Acknowledgements
The Area of Earth, Environmental and Marine Sciences and Technologies of ICS-
UNIDO is grateful to the participants in the Expert Group Meeting who gave wholehearted
support to the ICS-UNIDO initiative.
Without their collaboration, the final product would not have materialized. We do
hope they sincerely feel that the ultimate outcome does justice to their efforts.
Special thanks go to Mr. Francesco Pizzio, Managing Director of ICS-UNIDO, for
his constant support and encouragement throughout the activities on decision-support
systems for sustainable industrial development and to the scientific and secretarial staff of
the Area for guidance, compilation, preparation and editorial work.
ii
Contents
Page
1. The Expert Group Meeting 1

1.1 Structure of the Expert Group Meeting 1
1.2 Objectives of the Expert Group Meeting 2
1.3 Description of the Expert Group Meeting 2
2. Conclusions and Recommendations 5
2.1 Fundamentals 5
2.2 Environment and Cleaner Production 7
2.3 Integration and Inter-operability 8
2.4 Process Simulation and Internet 9
2.5 Special Topics 9
2.6 Process Simulation in Developing Countries 10
2.7 Some Recommendations from the Software Vendors 10
3. Presentations 13
Objectives and Goals
3.1 ICS-UNIDO: Presentation 15
3.2 The ICS Past Activity in Process Simulation 35
3.3 Sustainable Industrial Development in Chemical Productions 61
3.4 The Role of Process Simulation in Sustainable Industrial Development 93
Process Simulation: the User’s Perspective
Developing Countries:
3.5 Process Simulation: a Perspective from Nigeria 131
3.6 Ecuador: an Overview on Process Simulation 155
3.7 The Role of Process Simulation in Sustainable Industrial Development 177
Industrial Users:
3.8 Development and Integration of Reactor Models in Process Simulation 205
3.9 Process Simulation: a Historical Excursus from a Chemical User’s Point
of View 221
Good Practice Guidelines:
3.10 The Use of Computers in Chemical Engineering 235
Process Simulation: the Developer’s Perspective

Software Vendors:
3.11 Recent Advances in Life-cycle Process Simulation 249
3.12 Introduction to Process Systems Enterprise Ltd. (PSE) and General
Process Modeling System (gPROMS) 269
3.13 Hyprotech: Life-cycle Innovation 305
iii
Page
3.14 Removing the Barriers between Process Simulation and Process Integration 331
3.15 SIMSCI-Invensys: Simulation and Modeling - Today and the Future 357
Process Simulation: Component Software and Life-cycle Process Model
3.16 CAPE-OPEN and Global CAPE-OPEN Projects 385
3.17 CAPE 21 Project 409
Process Simulation: Special Topics
3.18 Simulation Systems for Water and Environment 431
3.19 Process Synthesis: State-of-the-art and Future Trends 469
3.20 Interaction between Process Simulation and Process Integration:
Process Optimization 495
Annex: List of Participants 525
iv
1 The Expert Group Meeting
1.1 Structure of the Expert Group Meeting
The programme of the EGM has been organized in five different sessions:
In the first session, the objectives and goals of the meeting have been set and
defined. Several questions were posed to the experts on some well-defined and
strategic topics: ICS expectation at this stage was to find reasonable answers to these
questions either during the presentations of the experts or during the discussions. A
preliminary list of questions was distributed to the experts in advance so that each
expert was able to prepare the answer and to fine-tune his presentation before the
meeting.
The second session was devoted to the user’s perspective, with particular
attention to the developing countries’ users and the potential users, and within the
framework of sustainable industrial development. The industrial view of process
simulation has been addressed in this session, as well as an illustration of the good
practice guidelines for using a process simulator.
The third session was devoted to the software developers and to those
institutions that are working in the field of standardization and software inter-
operability.
The fourth session was devoted to specific topics, which are of particular
interest in these days, specifically for the Environment Area strategies in process
simulation.
The last session was devoted to discussions, aiming at answering to all the
questions raised during the meeting.
Accordingly, the following topics have been considered during the different
sessions:
The ICS model and activity:

- Sustainability;
- State-of-the-art of process simulation.
Process Simulation: the user’s perspective:
- Developing countries’ perspective;
1
- Cleaner production centers’ perspective;
- Industrial user’s perspective;
- Good practice guidelines.
Process simulation: the developer’s perspective:
- Different vendors … different products;
- The power of the software component.
Process simulation: special topics.
Conclusions.
1.2 Objectives of the Expert Group Meeting
The EGM has been set up to reach the following objectives:
To evaluate the state-of-the-art in process simulation approaches and

techniques, as well as in optimization and modeling for the process industry;
To evaluate the state-of-the-art in process simulation approaches, dynamics
and process control, with particular attention to the concept of controllability
of a process;
To discuss the content of the training courses given so far and improve them
with new topics and/or update the existing topics, with particular attention to
the developing countries’ situation;
To understand the trend of the process industry in developing countries, in
order to focalize the most urgent needs in simulation and modeling;
To evaluate trends in the production of process simulation software for
chemical industries, environmental impact, atmospheric dispersion and
modeling;
To present and discuss the ICS activities in the field and to evaluate the
possible project proposals and the cooperative programmes.
1.3 Description of the Expert Group Meeting
In the different sessions, the following topics have been presented and
discussed by the experts:
1.3.1 The ICS Past Activity in Process Simulation: Two Years of Knowledge
Dissemination on Process Simulation and Sustainable Development, by
Gennaro Longo
Goal: to describe the past activity and the actual strategies of ICS-UNIDO in
this field by illustrating the past training activities: the structure and the content, the
preparation of the training courses, the selection of the participants and the selection
of the regions. At the end, a list of “questions to experts” were posed.
2
1.3.2 Sustainable Industrial Development in Chemical Productions, by Alberto
Bertucco
Goal: in this presentation facts and opinions on sustainability were presented

and different operating definitions of sustainability and sustainable industrial
development were given. Attention was paid to scenarios, goals and indicators before
focusing on the role of chemical engineers in sustainable industrial development.
More specifically, the role of process simulation was discussed and a few examples
were reported.
1.3.3 The Role of Process Simulation in Sustainable Industrial Development, by

Boris Kalitventzeff
Goals: to define the state-of-the-art of process simulation, showing what may

be considered well established, and explaining which are to be considered new fields
of interest or areas of development. The presentation “set the scene” of process
simulation showing the different kinds and philosophy, as well as the fields of
applications.
1.3.4 Process Simulation: the User’s Perspective from Developing Countries, by

Daniel Ayo, José Manuel Jalil and Rosele de Felippe Wittèe Neetzow
Goal: to listen to people that have been trained by ICS-UNIDO in process

simulation in the last years, to hear about their familiarity with the topic, the
applications (real and potential) and, in the case that they could not apply the
software tools, which have been the steps limiting such applicability (cost, knowledge,
availability of data, etc.).
1.3.5 Process Simulation: the User’s Perspective from the Industrial Point of View,
by Marco Bistolfi and Pietro Delogu
Goal: examples and case studies, applicability and limitations on the use of
process simulators in the process industry, and future trends in process simulation.
1.3.6 Good Practice Guidelines: the Use of Computers in Chemical Engineering, by

Tony Perris
Goal: the benefit that process simulation software is bringing to the process
engineering community is extraordinary; nevertheless it is important that program
users are aware of the possible errors and limitations of the software. This
presentation focused on the user’s points of attention in using process simulation
software.
3
1.3.7 Process Simulation: the Developer’s Perspective (Software Vendors), by
Aspentech: Filippo Zerbini; gPROMS: Costas Pantelides; Hyprotec: Joseph
Feliu; Linnhoff: Tina Akinradewo; SIMSCI-Invensys: Vidal Arista
Goals: each developer briefly reported the status of their products and the
future plans, with particular attention to the applicability of the software to
sustainable development.
1.3.8 Component Software and Life-cycle Process Model: Global CAPE-OPEN and
CAPE 21 Projects, by Tony Perris and Costas Pantelides
Goal: to illustrate the state-of-the-art in terms of software component and

open standard interface in computer-aided process engineering, and within the
framework of a vision of "Life-cycle Process Model". Global CAPE-OPEN and CAPE
21 projects were presented and both lecturers addressed this problem.
1.3.9 Simulation Systems for Water and Environment, by Arthur E. Mynett
Goal: to illustrate the fundamentals of environmental simulation and to

indicate the possibility of interfacing environmental simulation with process
simulation and geographic information systems.
1.3.10 Process Synthesis: State-of-the-art and Future Trends, by Rafiqul Gani
Goal: to illustrate the key-role played by process synthesis (as a complement

to process simulation) in the design of chemical processes, with special focus on the
available computer packages that enable to carry out a conceptual design of chemical
processes.
1.3.11 Interaction between Process Simulation and Process Integration: Process

Optimization, by Zdravko Kravanja
Goal: process integration is not only a pinch technology and a heat exchanger
network optimization; it has much more to offer. The presentation focused on process
integration technology and their significant use of mathematical programming and
optimization methods thus resulting in greater breadth of applications, in areas such
as minimization of flue gas emissions, water consumption minimization and
operability of processes and site utility systems.
4
2 Conclusions and Recommendations
The main objective of the EGM was to define the state-of-the-art and to
understand the possible trends in different fields relevant to process simulation, with
particular attention to its applicability to developing countries and in the framework
of sustainable industrial development. To this purpose, a set of questions and subjects
for discussions have been mailed to the experts in advance and most of the lectures
presented during the EGM were focused towards giving answers to these questions.
In this chapter, an attempt is made to group the topics’ questions and

discussions, in order to summarize the most important conclusions and the future
trends for process simulation in the fields of interest. To this aim, the main questions
are browsed and for each of them the relevant answers are reported in the next
paragraphs.
2.1 Fundamentals
2.1.1 Future Trends in the Development of Process Simulation Software: Where

are we Heading?
Industries and users of process simulators must focus on the process

knowledge (see Mr. Kalitvenzeff’s presentation). The knowledge of the process
and the reactive capacity of the business are not sufficient for the future years.
Process simulation will help very much in capturing the process knowledge.
Other important topics, related to process knowledge, are the definition of key
performance indicators and the use of data-reconciliation concept for the
improvement of simulation models. In the next years, technology (and SW)
insertion will be of great interest.
It is a common notion that process simulation should address some of the
“harder problems” (solids, batch, material design, etc.), which are also of
particular interest for developing countries and for sustainable development.
One of the most important new features of process simulation software is the
concept of “component models” introduced by the CAPE-OPEN project. It is
a common notion that this could possibility result in an improvement of the
market, for the benefit of the users and it could open new opportunities for
developing countries.
Process simulators numerical strategy for solutions: sequential modular or
equation solver approach? The more we go on, the more the second approach
5
is applicable: a thermodynamic package can be called from a main solver, or
a subset of equations (distillation unit in a process).
There is a need for easy access to the calculation results (e.g. Internet
browsers).
Mathematical methods remain a key to apply to complex models in real
industrial life, but the new methods should focus on robustness and
transparency (e.g. SQP-IP for NLP): a robust approach (MINLP) is still to
become an industrial practice.
2.1.2 Thermodynamic Modeling: State-of-the-art, Points of Attention, Problems to

be Solved
Thermodynamic modeling importance is often underestimated in the

developing process models. Some recommendations have been discussed (see
Good Practice Guidelines): the most important one is to check the pure
component properties versus the experimental data in the same range of
pressure and temperature of the process of interest.
CAPE-OPEN standard will help “non experts” to use the best thermodynamic
model for a given application: in this respect, the CAPE-OPEN project is very
important for the future and it is strategic for developing countries.
2.1.3 Expert Systems and Process Simulators: Thermodynamic Model Selection and
Conceptual Design
No expert system for thermodynamic modeling is available because of the

difficulty of capturing the knowledge on thermodynamics.
Suggestions and advises for conceptual design are available on the market.
However, more development is needed in order to have a reliable general
product.
2.1.4 Physical Properties Estimation System: State-of-the-art and Future

Perspectives
Again, the possibility offered by CAPE-OPEN in this area is very interesting:

the expert developers of the physical properties’ estimation method can supply
SW including code and metadata.
One of the most challenging opportunities is offered by molecular modeling,
which can be used as an off-line method for determining the missing physical
properties and/or the non-measurable properties.
The property model vision (see Mr. Gani’s presentation) is maybe the most
reachable in the next future.
6
2.2 Environment and Cleaner Production
2.2.1 Process Simulation for a Cleaner Industrial Production Policy: a Valuable

Tool or a Theoretical Possibility?
All the experts and the representatives of developing countries agreed on

defining process simulation as a valuable tool for a cleaner production policy.
This conclusion has been taken since process simulation may be used in the
entire plant’s life-cycle and not only in the design and development steps.
Developing countries need the tools for conducting plants and for solving real
daily problems such as the de-bottlenecking and the retrofit.
Process knowledge, too, is important in this area. People in the plant
(workers, chemists, engineers, etc.) need to improve their knowledge on
process, in order to avoid malfunctions and accidents.
Suggestions were made to concentrate mostly on process integration and
process optimization, in order to provide the data and the tools for the
environmental assessment analysis.
2.2.2 Process Simulation, Environmental Simulation and Geographical

Information System: Which are the Possibilities of Integration?
The availability of modern software products in all the three categories

indicates that the integration is not difficult. The integration should use a
middleware based on XML for transferring data to and from different
software.
2.2.3 Process Simulation and Industrial Sustainable Development: Which is the

Real Practical Possibility of Application?
In sustainable development practice, the traditional use of optimization

techniques and tools is not sufficient unless its efficiency is consistently
upgraded with egocentric and social-justice principles.
The possibility of applying process simulation to sustainable development is
real and it is probably one of the most efficient ways to quantify an area that
can appear to be rather qualitative than quantitative. Technically speaking,
the problem is solved. The real need is in the process knowledge, in order to be
able to transfer the reality in the models.
The application of process integration concepts in all the possible areas of
interest (from heat integration to water consumption) becomes of key
importance.
In the future, significance should be given not only to the technology state-of-
the-art (Best Available Technologies) but also to the integration conditions
(Most Suitable Technologies). In this respect, process integration, energy
technologies, combined heat, power and utilities (water, fridge, H2, O2, etc.),
waste treatment and recycle, water and other resources, process
intensification and integration between processes, are strongly requested.
7
2.2.4 Cost Estimation Methods: State-of-the-art in Process Simulators and
Possibility to Directly Associate Cost to Environmental Assessment
Vendors have presented software tools, showing that this is not a technical
problem. It might be a political question.
2.3 Integration and Inter-operability
2.3.1 How will Open Process Simulation Technology be Integrated into the Process
Engineering Work Process and How can the Industries in Developing
Countries Take Better Advantage of Open Architectures and Standards?
The real advantage will come from the integration of the business and the
engineering processes, aiming to give to the decision-makers a clear picture of
the operations. In this respect, the internal (finance, production, etc.) and the
external processes (CRM and supply chain management) should be integrated.
The reactor modeling will take a great advantage of the open process
simulation technology. Particularly for fine chemical production, the reaction
step is where the value is: the integration with the off-line reliable reaction
models, including CFD and kinetics, is very important.
In the future, the open architecture will facilitate the use of consistent models
throughout process life-cycle, thus reducing errors and inconsistencies.
The possibility of making standard software available could also be seen as an
opportunity for developing countries as SW producers.
The CFD and process simulation, not only for reactors modeling, could be also
a point of consideration.
In summary, the open architecture standardization is a challenge that is
addressed by vendors and users and that is recognized as “urgent” in many
areas of application.
2.3.2 Interaction between Process Simulation and Process Integration: a Mean for
an Effective Process Optimization?
Examples have been reported during the EGM showing that the integration is
possible (like Linnhoff and other vendors).
The application of optimization tools in sustainable development is very
promising. On top of many directives that can straightforwardly be
implemented to decrease environmental impacts of processes, the optimization
tool may provide substantial additional improvements.
The short-term challenge is the integration of environmental and optimization
software tools (see below).
2.3.3 Interaction between Process Simulation and Environmental Simulation
The output of process simulation software can be used as the input for
environmental simulation software for describing quantitatively the
8
distribution of sources of emission. In this respect, the XML standard and the
component software can be the key to this integration.
2.4 Process Simulation and Internet
2.4.1 Interaction between Process Simulation and the Supply Chain Management:
a Fast and Efficient Communication Highway between Developed and
Developing Countries?
This topic has not been completely addressed during the EGM. Nevertheless,
from the software vendors’ presentations it is evident that the integration is
certainly important for the business decision-makers.
Recent data show that there is a strong tendency in developed countries to
invest in this problem. These investments will attain benefits also in
developing countries since they are important producers of raw materials.
The interaction of the supply chain can also be translated in a way to improve
sustainability, reducing transportation costs and needs.
2.4.2 Process Simulation and Internet: Collaboration in Electronic Workplace can

be a Benefit for Process Engineers?
Integrating developing countries in the supply chain could be an advantage

since this integration would provide benefits to both developing and developed
countries.
The electronic workplace is interesting also for the new and more effective
software-licencing scheme and it is potentially very important and interesting
for the e-learning, since the lack of well-trained people in process simulation
is one of the most limiting steps in its application.
With the adoption of the open standard for the software inter-operability,
developing countries may be considered as software producers.
In summary, also in this area the developing countries’ availability of large
bandwidth and telecommunications reliability seems to be strategic.
2.5 Special Topics
2.5.1 Modeling of Processes Containing Solids: Soil Contamination, Extraction

from Medicinal and Aromatic Plants, Supercritical Fluid Extraction, etc.
It is still a difficult task, but it is very important for developing countries. The
thermodynamic modeling and the availability of special blocks, which may not
be included in the commercial software are the important topics in this area.
The open standard is going to help a lot.
9
2.5.2 Modeling of Processes with Non-defined Components such as Natural
Products and Complex Matrices
The same considerations that have been done for the previous point apply to
this topic too. Some examples of applications are available at
www.ics.trieste.it.
2.5.3 Process Simulation for Reducing Maintenance Costs in Existing Plants
This topic is connected to the use of process simulation in the entire life-cycle
of the plan: if this is done, a substantial reduction of operating cost can be
achieved by the de-bottlenecking and by the process optimization. And this is
achievable in developed countries and moreover, it is a challenge for the
developing countries too.
2.6 Process Simulation in Developing Countries
Training is essential for the application of process simulation: there is a

general lack of process engineers in developing countries due to the fact that
most of the plants are bought from abroad. Therefore, a tradition of process
engineering is missing.
In this field, the university role in developing countries is very important and
efforts should be made to introduce process simulation in the early stages of
the process engineering education.
E-learning may be useful, but cannot be the only training activity: an
integration of e-learning with seminars and lectures is essential.
Developing countries need in particular the dissemination of knowledge: short
meetings for dissemination of the concept are needed, since in most of the
industries and political organizations the concept of process simulation and
the achievable results are still unknown.
2.7 Some Recommendations from the Software Vendors
From the presentations and the discussions with the developing countries’
representatives, some conclusions can be summarized:
There are three misconceptions to be mentioned: 1) software costs are low to

the supplier “unlike hardware”; 2) software costs are equal to the costs of
software licences; and 3) there are big qualitative differences between the
industry in developing and developed countries.
Really, the cost of software usage is much higher than the cost of software
licences, a wide spectrum of size and skills exists in the companies in both
developing and developed countries. Many companies would not be able to use
the software even if it was free and even if they were able to use it, this would
not necessarily be the most cost-effective option.
10
In the effort to solve this problem, new paradigms can be put forward such as
flexible licencing schemes, much finer granularity than “company-wide 5-year
licence”, arrangements like “pay-per-use” and relate to benefit.
Furthermore, flexible access by downloading via WWW and/or remote
access/execution should be encouraged.
Different prominent “actors” should be present, giving more importance to
central R&D departments, consultants and Value-Added Resellers (VARs):
this would spread the cost of the software licences and would assign to the
developing expertise the “a- priori” assessment of benefits and actual use.
The different prominent “actors” could also make it easier for the “end-
users” by tailoring the user interfaces to the generic software, which would
maintain the model integrity and the models would be developed and
maintained centrally, while the SW could be accessed from anywhere.
11
3 Presentations
13
ICS-UNIDO: Presentation
_____________________________________________________
Prepared by:
Gennaro Longo
(ICS-UNIDO, Italy)
3.1 ICS-UNIDO: Presentation
by Gennaro Longo
Abstract
The strategic goal of ICS, as stated in its institutional mandate, is to advance

the industrial competitiveness and the investment climate in developing and emerging
countries. This programme is pursued under the aegis of UNIDO and it is following
the guidelines of the Italian Ministry of Foreign Affairs, through the promotion of
technological innovation, strengthening of technological capacity, and fostering of
international cooperation.
The presentation focused on the core activities: the implementation of the

programme in the technical areas, the information technologies-based services and
the decision-support systems, the regional and international cooperation, the projects
and the training activities, and the future trends of the Area of Earth, Environmental
and Marine Sciences and Technologies.
Gennaro Longo
Area Director
Earth, Environmental and Marine Sciences and Technologies

ICS-UNIDO
Area Science Park, Padriciano 99, Building L2, 34012 Trieste, Italy
Tel: +39-040-9228104, Fax: +39-040-9228136,
E-mail: gennaro.longo@ics.trieste.it
ICS
Autonomous Institution operating
within UNIDO legal framework
1
¾ Founded by Nobel prize-winner Prof. Abdus Salam in
1988
¾ Supported by Italian Government
¾ Headquarters: Trieste, Italy (within the Area Science Park)
Institutional Structure
ICS
------- Steering Committee
International
Centre for Science
and High ------- Scientific Committee
Technology
Project formulation
General services
Technology management
Information systems
Pure Earth, Environmental High Technology

and Applied and Marine Sciences and and
Chemistry Technologies New Materials
2
Steering Committee
¾ Italian Government representatives
¾ Representative of Developing Countries
¾ UNIDO representative
Objectives of ICS
¾ To foster and facilitate the transfer of technology
in specific high-tech areas to developing
countries
¾ To provide high-tech SMEs in developing and

transition-economy countries with advanced
tools and services for the enhancement of their
sustainability and competitiveness
¾ To assist in the formulation of eligible projects to

be financed by international donors
3
Implementation Instruments…
Training activities
¾ Training courses
¾ Scientific workshops
¾ High-level seminars
¾ Fellowships
¾ Publications and training packages
…Implementation Instruments
Project proposals
¾ Traditional training activities at ICS support the

identification and formulation of projects, which
are submitted to donors for funding
¾ Project proposals are identified and implemented

with the support of experts and fellows from
industries or institutions
4
Networking
¾ Support to the establishment of networks to

improve the exchange of experience
¾ Identification in various regions of the world,

selection and evaluation of partner institutions
willing to offer
Cooperation and support
Cooperation with different International and

high-level Organizations:
¾ UNIDO (United Nations Industrial Development
Organization)
¾ MCSD (Mediterranean Commission for

Sustainable Development)
¾ CEI (Central European Initiative)

¾ CP/RAC (Cleaner Production - Regional Activity
Centers)
¾ PAP/RAC (Priority Actions Programme -

Regional Activity Centers)
¾ UNEP/MAP (Mediterranean Action Plan)
5
Training Activities
1988-2000
315 Workshops, courses, conferences
10655 Participants (including individual training

& expert group meetings)
Training for
Developing Countries
Asia & Pacific

40%
Africa
Central & South
15%
America
Middle East 19%
3% Europe
Eastern Europe
2%
21%
6
Technical Areas
Pure and Applied Chemistry
Area Director: Mr. Stanislav Miertus

Area Director: Mr. Gennaro Longo
High Technology and New Materials

Area Director: Mr. Kenichi Ushiki
Pure and Applied Chemistry

¾ Catalysis and sustainable chemistry
• Ways of transforming polluting obsolete chemical technologies into cleaner
alternatives using catalysis (applicable in fine chemicals production).
¾ Environmentally Degradable Plastics

• Renewable resources.
• Problems with the plastic waste disposal: recycling, reuse, incineration,
development of environmentally degradable plastics coupled with composting.
¾ Remediation
• Environmental pollution assessment.
• Evaluation and promotion of new technologies for the decontamination of
polluted sites, soils, waters and analysis of applicability.
¾ Combinatorial Chemistry and Technologies

• Enhancement of productivity and efficiency of the pharmaceutical and
agrochemical industry.
• Development of new chemical compounds, fine chemicals and new materials.
7
High technology and New Materials
¾ High technology
• laser applications and optical technologies for industry and medicine
¾ New materials
• composite materials for low-cost housing
¾ Photovoltaic solar energy

• diffusion of pv systems and applications
¾ Telecommunication technologies
• radio communications, fixed, mobile, satellite and rural networks

Main Focus…
¾ Pollution prevention
¾ Waste reduction at source
¾ Medicinal and aromatic plants
industrial exploitation
8
…Objectives
¾ Balanced environmental planning
¾ Sustainable industrial exploitation of natural

resources
¾ Clean technologies
¾ Sustainable industrial development of coastal

activities
Technical support
¾ Process Simulation
¾ Remote Sensing
¾ Image Processing
¾ Geographic Information Systems
9
Software…
¾ Geographic Information Systems
• ARCINFO
• GRASS
• IDRISI
• ARCVIEW
¾ Image Engineering
• IMAGINE
¾ Mathematical Modeling
• MATLAB
…Software
¾ Process Simulation
• PRO II
• Delft3D
¾ Statistical Analysis
• STATISTICA
• SPSS
10
Environment subprogrammes
¾ Technologies for sustainable industrial

development
¾ Coastal Zone Management
¾ Industrial Utilization of Medicinal and Aromatic

Plants
Technologies for sustainable

industrial development
¾ Reinforcement of decision-making process for
sustainable industrial development
¾ Exploitation of modern technical tools:

• Process simulation
• Remote sensing
• GIS
• Image processing
11
Coastal Zone Management
¾ Sustainable development of coastal economics
¾ Integration of scientific, economic, legislative

aspects
¾ Application of decision-support systems for:

• industrial siting
• resource management and control
• control and monitoring of pollution
• marine navigation control
Industrial Utilization of
Medicinal and Aromatic Plants
¾ Consolidation of existing
technology for developing
countries
¾ Technical assistance in
product R&D
¾ Raising government
awareness
12
Future trends…
KEY ELEMENTS:
¾ Commitments and priorities indicated by the

Italian Government
¾ Follow-up of ongoing activities - draft plan for
next years - (events, projects, “products”, in-
house expertise)
¾ Complementarity and synergy between ICS
specialized services and UNIDO programmes of
intervention
…Future trends
KEY ELEMENTS:
¾ Periodic survey of urgent problems and priority

needs of developing and in transition countries
through Expert Group Meetings, Workshops and
Scientific Committee Meetings
¾ Trends in sustainable industrial development
13
Training Activities…
¾ Training Course on Process Simulation and
Optimization Techniques for Sustainable
Industrial Development, Trieste, Italy (July 1999)
Optimization Techniques for Essential Oil
Extraction, Trieste, Italy (October 1999)
Optimization Techniques for Sustainable
Industrial Development, Montevideo, Uruguay
(March 2000)
…Training Activities
¾ Training Course on Process Simulation and Optimization
Techniques for Sustainable Industrial Development, Rabat,
Morocco (September 2000)
¾ Training Course on Sustainable Industrial Development:
Process Simulation, Analysis, Optimization and Control,
Caracas, Venezuela (April 2001)
¾ Training Course on Sustainable Industrial Development:
Process Simulation, Analysis, Optimization and Control,
Nairobi, Kenya (September 2001)
14
Other Activities…
¾ Expert Group Meeting on Modeling in Chemistry

and Chemical Industries, Trieste, Italy (October
1998)
¾ Workshop on Industry and Environmental
Management, Hanoi, Vietnam (October 1998)
¾ Workshop on Industrial Pollution Assessment and
Prevention in Mediterranean Coastal Areas, Izmir,
Turkey (November 1998)
…Other Activities
¾ Consultation Workshop for the Preparation of Didactic
Material for Integrated Coastal Areas Management, Trieste,
Italy (March 1999)
¾ Workshop on Industrial Development in Coastal Areas of
South-East Asia, Hanoi, Vietnam (June 2001)
¾ Process Simulation lectures in several training courses on
molecular modeling
¾ Sustainable Industrial Development and Process Simulation
lectures
15
EGM Objectives…
¾ To evaluate the state-of-the-art in process simulation
approaches and techniques as well as in optimization and
modeling for processing industry
¾ To evaluate the state-of-the-art in process simulation
approaches and dynamics and process control with
particular attention to the concept of controllability of a
process
¾ To discuss the content of the training courses organized so
far and improve them with new topics and/or update existing
topics, with particular attention to the situation of
developing countries
…EGM Objectives
¾ To understand the trend of the process industry in
developing countries in order to focus on the
most urgent needs in simulation and modeling
¾ To evaluate trends in the development of process
simulation software for chemical industries,
environmental impact, atmospheric dispersion
and modeling
¾ To present and discuss ICS activities in the field
and evaluate the possible project proposals and
cooperative programmes
16
The ICS Past Activity in Process Simulation

_____________________________________________________
Prepared by:
Gennaro Longo and Maurizio Fermeglia
(ICS-UNIDO, Italy)
3.2 The ICS Past Activity in Process Simulation
by Gennaro Longo and Maurizio Fermeglia
Abstract
One of the premier goals of Subprogramme 2.1 of ICS-UNIDO, which

specifically deals with decision-support systems issues, is the distribution of
knowledge on decision-support systems towards developing countries. In this area the
Subprogramme acts as a “knowledge collection centre” to gain expertise on general
issues typical of the area such as process simulators, decision-support systems and
geographical information systems and to acquire skills in using the relevant
informatic tools which implement the general ideas. The Subprogramme also acts as
a prime mover to facilitate the development of participatory initiatives as well as
direct action in the field of monitoring systems, risk analysis and assessment, and the
effective transfer of technology in response to environmental problems caused by
industrial activities.
In the specific area of process simulation and optimization techniques, the

topic has been presented and illustrated by specialists in a series of meetings and
specialized workshops in 1998 and 1999. These included an Expert Group Meeting
on Modeling in Chemistry and Chemical Industry, held in Trieste, Italy, from 14 to
16 October 1998; a Workshop on Industry and Environmental Management, held in
Hanoi, Vietnam, from 19 to 24 October 1998; a Workshop on Industrial Pollution
Assessment and Prevention in Mediterranean Coastal Areas, held in Izmir, Turkey,
from 18 to 20 November 1998; and a Consultation Workshop on the Preparation of
Didactic Material for Integrated Coastal Area Management, held in Trieste, Italy,
from 10 to 12 March 1999. On top of these activities, two specific training courses
on process simulation and optimization techniques have been given in Trieste, Italy,
focusing on Sustainable Industrial Development (20 to 24 July, 1999) and on
Essential Oil Extraction (18 to 22 October, 1999). Both training courses presented
the state-of-the-art in process simulation and optimization techniques as well as in
control system, dynamic simulation and included case studies, exercises and hands-on
sessions. The experience gained during these activities, together with the suggestions
received from the participants from developing countries, suggested the Area of
Environment to organize the training courses directly in the developing countries,
thus providing lectures and process simulation laboratory directly in the developing
countries. The first experiment has been done in Montevideo, Uruguay, from 14 to 18
March 2000 and it has been very successful. A second edition of the course has been
organized in Rabat, Morocco, from 18 to 22 September 2000 and other similar
activities have been organized in Caracas, Venezuela, from 2 to 6 April 2001 and in
Nairobi, Kenya from 3 to 7 September 2001.
During this knowledge dissemination, an issue which was highlighted as the

major problem in this area, was the lack of adequately trained personnel in the
technical communities and the lack of knowledge about the possibilities of process
simulation and optimization techniques in the decision-making environments. In the
developing countries, it is often the case that professional personnel, notwithstanding
they are already thinly spread, are occasionally expected to perform functions beyond
their technical remit. In recognizing the urgent need for developing human resource
capabilities, ICS-UNIDO is attaching much importance to the training-of-trainers in
the field of process simulation and optimization techniques, with particular attention
to the role of such topics within the framework of sustainable industrial development.
Well-trained personnel would be an invaluable asset to environmental and

planning agencies, which deal with complex environmental issues and problems as
well as the protection and conservation of the environment on a daily basis. Such
interdisciplinary knowledge would also bring about a better appreciation and
understanding of the magnitude of the potential risks involved.
Decision-support systems are a set of decision-making tools that are designed

to help decision-makers to take appropriate steps in the development of new ideas
and new concepts. A complete decision-support system is made up by different
components, the most important being the experience and the knowledge. Informatic
tools, such as geographical information systems, optimization techniques and
modeling tools are of great help in the process of establishing a knowledge base for
the decision-makers.
Process simulation and optimization techniques can play a dramatically

important role in the decision-support system in the framework of sustainable
development, by allowing engineers to perform process screening and a-priori
analysis on the feasibility of a given industrial plan, as well as performing simulation
of performances of waste water treatment and air pollution control. The integration
of three fundamental topics: 1) steady state process simulation 2) environmental
simulation and 3) process control, can give, in the framework of the sustainable
development theory, a solution for a decision-making system in developed and
developing countries.
Expert Group Meeting on
The Role of Process Simulation

in Sustainable Industrial
Development
The ICS past activity in process

simulation
Gennaro Longo and Maurizio Fermeglia

ICS UNIDO Area Science Park Trieste
The motivation
Sustainability and Chemical Engineering
Knowledge on chemistry, physics, mass and energy flows, process technology, computer science
Traditional Role: design and operation of chemical process
New Roles: ethical and rational public policy involving science and technology
The sustainable development is a process in which one tries not to
take more from nature than nature can replenish
Technology respects the imposed constraints
Engineers are asked to design new processes and/or modifying existing processes aiming at
Using renewable resources
Producing by products that can be returned to the earth
Focus on Process Simulation and Optimization Techniques
Lack of adequately trained personnel in the area
Lack of knowledge on the possibilities in the decision making environments
Process simulation as a Decision Support System for describing and for optimizing the process
Training people and introducing Process Simulation in developing countries
Interesting new perspectives
Pinch technology and energy optimization
Water pinch for saving waste water treatment
Dividing – wall distillation column
Process integration for minimization of flue gas emission

The Role of Process Simulation in Sustainable Industrial Development slide 3
The Global vision
Process simulation
Sustainable Environment
Development Simulation
Process Control

Macro scale analysis: Industrial ecology
Environment
Metallurgical Chemical
Plants Plants
Raw Raw
Materials Materials
PetroChemical Extraction
Plants Industries
Environment
Petroleum Refinery Industrial Metabolism Scale
Mesoscale analysis: Refinery
FCC Reactor Process Engineering Scale

Micro scale analysis: Reactor
Process Engineering Scale

The objectives of the course

To teach process simulation within the framework of sustainable
industrial development;
To present the necessary background and basic principles necessary
to understand and use the informatics tools implementing process
simulations, process control and optimization techniques;
To describe and teach how to use specific programs by means of
demo and 'hands-on' sessions;
To explain how to tackle a simulation problem by showing the
sequential steps to be considered in the development of a simulation
and optimization strategy;
To allow the participants to select and work on a process simulation
project they will select;
First stage of a process (last developments):
General Training
Project selection
Software acquisition
Process simulation project (with interaction)
Final workshop and presentation of the results

Benefits for the Participants
Participants will learn the basic principles of the
sustainable chemical technology
Participants will gain perspective and insight into the
potential applications of simulation and optimization
techniques
Participants will gain experience in the use of specific
computer tools that are currently available.
Participants will gain experience by the presentation of
case studies of interest.
Participants will be able to use the simulators for their
own case studies.

The structure of the course

Traditional sessions in the morning
Basic principles and fundamentals
Sustainable industrial development
Process Simulation
Mathematical modeling
Dynamic simulation and control
Chemical reaction
Inside …
Thermodynamic modeling and data banks
User interface
Complex unit operations
Case studies
Specific topics
Batch distillation
Environmental applications
Hands-on sessions in the afternoon

User interface and physical properties
Single stage unit operations
Complex unit operations
Dynamic simulation

Agenda...
Sustainable industrial development
Sustainability: why? what? how?
Scenarios and goals
Master equations, indicators and tools
Implications for education
Sustainable chemical technologies
The role of chemical engineers
The role of chemical engineering education
A few examples

…Agenda …
Process simulation fundamentals
Process simulation goals and definitions
Material and energy balances
Benefits and applications of process simulation
Numerical strategies
Process simulation: the procedure
The results obtainable with process simulation
Dynamic simulation
Process simulation as a decision support system
User interface
User interface description and general concepts
Engineering workflow integration
Hardware and operating system
A survey of the existing software
A demo with different software

… Agenda ….
Data banks, physical properties and phase equilibrium
Data banks
Physical Properties: transport properties
Physical Properties: thermodynamic properties
Phase equilibrium: pure components
Phase equilibrium: mixtures
Phase equilibrium: modeling
Fugacity, Fugacity coefficient, activity, Henry’s constant
Activity coefficient models
Equations of state
Recommendations for model selection and decision-making chart
Single stage unit operations
Environmental applications
General statements and strategy
Main features of an environmental policy
Pollution prevention techniques and Process Simulation
Applications and examples

…Agenda…
Industrial applications
Capacity and selectivity
Stage processes
Continuous contact processes
Distillation columns
Absorption and stripping columns
Degrees-of-freedom analysis
Example: simulation of tray distillation columns
Simple example with a Process Simulator
Complex Separation units

Ternary Liquid-Liquid Equilibrium (LLE) diagrams
Single- and multi-stage extraction devices
Fluids at supercritical conditions
Extraction with supercritical fluids
Potentials of dense gases in the chemical and process industry
Precipitation & crystallization with dense gases as antisolvents

… Agenda ….
Chemical reaction simulation and modeling
Fundamentals
Ideal reactors
Conversion, yield, stoichiometric reactors
CSTR, PF, Batch
Industrial case studies
Batch distillation
Batch processes & batch distillation
Differential (“simple”) distillation
Modeling of batch rectifiers
Operation of batch rectifiers
Slop cut handling
Alternative configurations

… Agenda
Process Dynamics and Control
Objectives and jargon of process control
Process modeling
Dynamics of linear systems
Conventional feedback control
Improved control schemes (cascade and feed forward)
Multivariable systems

The Program: case studies
A selection of case studies presented
Environmental simulation: different applications;
LPG plant;
Chemical reactions;
Ethylene production;
Petrochemical plant: Demethanizer;
Phosphoric acid concentration process;
Propylene oxide production in reactive distillation
column;
Feed change analysis in oil refinery plants;
Off-gas packed column reactive absorber.

Messages to carry home

Informatic tools may be useful in the chemical process
simulation environment
Sustainable industrial development can be obtained by
combining
Process simulation
Environmental simulation
Process control
Process simulation is a simple tool to be used by trained
people with engineering knowledge
Process simulation is a tool that does not interpret results:
the presence of a trained engineer is essential
Apply process simulation in the entire life-cycle of the
plant

Activity: training courses 1998-2001
Training Course on Process Simulation and Optimization Techniques
for Sustainable Industrial Development, Trieste, Italy (21-23 July,
1999)
for Essential Oil Extraction, Trieste, Italy (12-19 October, 1999)
for Sustainable Industrial Development, Montevideo, Uruguay (14-18
March 2000)
for Sustainable Industrial Development, Rabat, Morocco, (18-22
September 2000)
for Sustainable Industrial Development, Caracas, Venezuela (2-6 April
2001)
for Sustainable Industrial Development, Nairobi, Kenya (1-5
September 2001)

Other Activities 1998-2001

Expert Group Meeting on Modeling in Chemistry and Chemical Industry,
Trieste, Italy (14-16 October 1998)
Workshop on Industry and Environmental Management, Hanoi, Vietnam
(19-24 October 1998)
Workshop on Industrial Pollution Assessment and Prevention in
Mediterranean Coastal Areas, Izmir, Turkey (18-20 November 1998)
Consultation Workshop on the Preparation of Didactic Material for
Integrated Coastal Area Management, Trieste, Italy (10-12 March 1999)
Workshop on Industrial Development in Costal Areas of South East Asia,
Hanoi, Vietnam (25-27 June 2001)
Process Simulation lectures in several training courses for molecular
modeling
Sustainable Industrial Development and Process Simulation lectures

Activity feedback: geography
Target Countries
Latin America Middle East

and Caribbean Region
43% 26%
Africa
Europe 20%
9% Asia & Pacific
2%

Activity feedback: Scientific Programme

SCIENTIFIC PROGRAMME
68
64
No . OF 60
RESPONDENTS 56
52
48
44
40 35 35
36
EXC ELLENT
32 28 29 28 26
28 24 22 24 23
VER Y GOOD 24
18
20 14
GOOD 16
12 7 9 9
F AIR 8
4 0 2 0 2 1 1 1 1 1 0
NO R EP LY 0
SCIENTIFIC APPLIED LECTURE USE OF WORKING CASE STUDIES TIM E SPENT BY
PROGRAM M E GROUPS LECTURERS IN
CLASS

Activity Feedback: duration
DURATION OF PROGRAMME
68
64
60
56
No . OF 52
RESP ONDENTS 48
44 38 39
40
36
32
29
28 23
24
J US T R IGHT 20
16
TOO LONG 12
TOO S HOR T 8 4 2
4 1 0
NO R EP LY
0
NUM B ER OF DAYS LENGTH OF DAYS

Activity feedback: general satisfaction

WOULD YOU RECOMMEND TO OTHERS FROM
YOUR INSTITUTE/COUNTRY TO ATTEND A SIMILAR
ACTIVITY IN THE FUTURE?
68 64
64
60
56
52
48
44
40
No . OF 36
RESP ONDENTS 32
28
24
20
16
12
8 3
4 1
0
YES MAYBE NO

Activity feedback: students’ knowledge
STUDENTS' SCIENTIFIC KNOWLEDGE

2
15
51
B ALANC ED
UNB ALANC ED
NO R EP LY

Activity feedback: technical evaluation (1)

At the end of the training course, I have achieved a good familiarity with:
18
No. of respondents
16
14 13
12
Not applicable 10 9
Completely disagree 8
8 7 7
Disagree
Partly agree 6
Agree 4 3 3
Completely agree
2 1 1 1 1
No reply 0 0 0 0 0 0 0 0 0 0
0
General concept of PS General procedure for User interface of PS
conducting a PS

18
No. of respondents
16
14
12
12
10
10
Not applicable 9
Disagree
6
Partly agree
4
4 4 4 4 4
Agree
Completely agree 2
2
No reply
1
0
0 0 0 0 0 0 0 0 0 0 0
Selection of thermodynamic Counter-current separation Conventional and non-
models units conventional extraction
processes


18
No. of respondents
16
14
12
10
10
Not applicable
8
Disagree
7 7
6
6
Partly agree 5
Agree 4
4 3
Completely agree 2 2
2
No reply
0 0 0 0 0 0 0 0 0 0 0
0
Optimization of industrial Batch distillation Process dynamics and
processes control

Expert Group Meeting
Objective of the Expert Group Meeting

To evaluate the state-of-the art in process simulation approaches and
techniques as well as in optimization and modeling for the process industry;
To evaluate the state of the art in process simulation approaches and
dynamics and process control with particular attention to the concept of
controllability of a process;
To discuss the content of the training courses given so far and improve them
with new topics and/or update the existing topics, with particular attention to
the situation of the developing countries;
To understand the trend of the process industry in developing countries in
order to focalize the most urgent needs in simulation and modeling;
To evaluate trends in the production of process simulation software for
chemical industries, environmental impact, atmospheric dispersion and
modeling;
To present and discuss the ICS activities in the field and evaluate the
possible project proposals and cooperative programmes.

Organization of the EGM
Objectives and goals of the meeting
The ICS model and activity
Sustainability
State of art of process simulation
Process Simulation: the user perspective
Developing countries perspective
Cleaner production center perspective
Industrial users perspective
Good practice guidelines
Process simulation: the developers perspective
Different vendors… different products
The power of component software
Process simulation: special topics
Conclusions and “scenario game”

Questions to be addressed
Fundamentals
Future trends in the development of process simulation software:
where are we heading to?
Process knowledge (gap); Key performance indicators; data reconciliation;
technology (and SW) insertion
Address some of the “harder problems” (solids, batch, material design,…)
Component models ….
Thermodynamic modeling: state of art, points of attention,
problems to be solved.
Cape-Open and iteroperability
Expert systems and process simulators: thermodynamic model
selection and conceptual design.
No expert system for thermo, suggestions and advise for conceptual design
Physical properties estimation system: state-of-the-art and future
perspectives.
The most interesting is the possibility offered by CAPE-Open
Molecular modeling
The property model vision

Environmental and cleaner production

Process simulation for a cleaner industrial production policy: a
valuable tool or a theoretical possibility?
A valuable tool
Talk to the people in the plant ….. Process knowledge
Integration of optimization and environmental assessment tools
Process simulation, environmental simulation and geographical
information system: which are the possibilities of integration
Integration is not difficult since we are using the same tools (middleware,
XML)
Process simulation and industrial sustainable development: which
is the real practical possibility of application?
There is a practical applicability: technically the problem is solved, the real
need is in the process knowledge
We need to apply the process integration concepts
Cost estimation methods: state-of-the-art in process simulators
and possibility to directly associate cost to environmental
assessment.
Not a technical problem, a political problem
Integration and interoperability
How will open process simulation technology be integrated into the process
engineering work process and how industries in developing countries can
take better advantage of open architectures and standards?
Internal process, external process, supply chain
Reactor modeling (..where the value is)
Use of consistent models throughout process life-cycle
An opportunity for developing countries as SW producers.
Integration between CFD and process simulation
A challenge that is addressed by vendors and recognized as urgent in some cases
Integration of process simulation and operability and controllability analysis
tools by means of estimation of controllability indexes
Interaction between process simulation and process integration: a mean for
an effective process optimization?
Examples by Linnhoff and other vendors
Interaction between PS and Environmental simulation
XML and component software can help a lot
It seems they can marry…..

Process simulation and Internet

Interaction between process simulation and the supply chain management:
a fast and efficient communication highway between developed and
developing countries?
Not completely addressed ….
Certainly important for decision-making (ERP, management)
Strong tendency in the developed countries to invest in this problem
A way to improve sustainability …??!!
Process simulation and Internet: collaboration in the electronic workplace
can be a benefit for process engineers (3C)?
It will be of interest to integrate developing countries in the supply chain …
Interesting for new and more effective licensing scheme
Potentially interesting for e-learning
Developing countries as SW producers…. (CAPE OPEN)
Process simulators: interoperability, middleware, ASP model, standards and
development framework.
Facilitate the use for ‘non experts’
The future of the software developer
E-learning and process simulation?
Special topics
Modeling of processes containing solids: soil
contamination, extraction form medicinal and aromatic
plants, supercritical fluid extraction…
Still a difficult task
… but very important for developing countries
Modeling of processes with non-defined components such
as natural products and complex matrices
See above, some examples available at www.ics.trieste.it
Process simulation for reducing maintenance costs in
existing plants
Connected to the use of PS in the entire life-cycle of the plan
A substantial reduction of operating cost can be achieved by
debottlenecking and process optimization

PS in developing countries…..
Training is essential
University role is important
E-learning may be useful
Short meetings for dissemination of the concept
Process simulators
Cost, availablity,…
USERS DEVELOPERS
Process knowledge
Training, education….

Analysts say……
Chemical Industry Segment Industry Trend/
Business Challenge IT Trends
Industrial inorganic chemicals, alkalines and chlorine, New growth strategies Inventory management systems
industrial gases
Product diversification Route optimization tools
Environmental regulatory Monitoring systems

compliance
More complex databases
Linked/integrated communications
systems
Plastic materials and resins/synthetic rubber Consolidation Integrated networks
Alliances/mergers EDI
Linked databases
Drugs and pharmaceutical preparations Integration and restructuring Integrated data networks
Outsourcing to custom Decision-support software

manufacturers
EDI linkages
Networked databases

Analysts say……
Soaps, detergents, and cosmetics Globalization EDI linkages
Global sourcing Real-time warehouse

management
Route optimization tools
Paints and varnishes VOC reduction/environmental regulatory Integrated cleaning and

compliance recovery systems
Monitoring systems
More complex databases
Integrated communications
systems
Industrial organic chemicals, gum and Intellectual asset management EDI linkages
wood chemicals
Process management Networked databases
Agricultural chemicals Environmental control More complex databases
Monitoring systems Risk management Integrated communications

systems

Analysts say……
Adhesives and sealants, explosives, printing ink and miscellaneous chemical Global sourcing EDI
products
More centralized Real-time warehouse

purchasing management
Route optimization
tools
Petroleum refining and related industries (asphalt felts and coatings; Re-engineering Integrated
lubricating oils and greases, petroleum and coal products) communication
networks
Closer alliances EDI

with
customers
Integrated databases

… and now what the experts say??

Sustainable Industrial Development in Chemical

Productions
_____________________________________________________
Prepared by:
Alberto Bertucco
(Dipartimento di Principi ed Impianti di Ingegneria Chimica “I.
Sorgato”, Italy)
Sustainable Industrial Development
in Chemical Productions
Alberto Bertucco
DIPIC, Dept. of Chemical Engineering, University of Padua, Italy
ICS-UNIDO, Area Science Park, Trieste
alberto.bertucco@unipd.it
http://mercurio.cheg.unipd.it/impianti/
slide 1
Agenda
Sustainability: facts and opinions
Fundamentals and definitions
Scenarios, goals and indicators
Sustainable chemical technologies:
the role of chemists and chemical engineers
Process simulators as tools to assess the sustainability of
chemical productions
A few examples
Conclusions
slide 2
Are chemical plants sustainable?
Chemicals are produced in well-defined locations
Chemical products are being used everywhere
Producing and using chemicals may cause risks extending
beyond the plant: effects can be both long-term and long-range
Example: a hazardous production….
Are chemical productions sustainable?
slide 3
Layers of Protection of a Plant

Community emergency response
Plant emergency response

Physical protection (dikes)
Physical protection (relief devices)
Automatic actions
Critical alarms, operator supervision
and manual intervention
Basic controls, process

alarms and operator
MCH supervision
P HENOL
Process design
FEED COLUMN
BOTTOMS
From the center of Chemical Process Safety of AIChE
slide 4
Hazard and Risks
Via exposure a target is subjected to risk.
Risk is a quantitative term consisting of two parts:
1. The seriousness of an undesired effect (intensity factor)
2. The probability of that undesired effect to occur (time factor)
Risk analysis: identification of all possible sources of exposure
Risk assessment: quantitative determination of the risk magnitude
(QRA)
Risk evaluation: the process by which it is decided whether a risk is
acceptable
Risk reduction: hierarchical approach to process design and
development
slide 5
Hierarchical Approach to Safety and

Environmental Risk Reduction
from S.M. Lemkowitz and H.J. Pasman, Delft Univ., 1999
Ha zards and risks Minimize

PREVENT - Chem istry Inherent
- Engineering hazards
PROT ECT
- La yers of protection
Minimize
- Ac tiv e protec tion Process
- Passiv e protectio n risks
Minimize
MITIGATE Product and
- R isk s to W orkers Process risks
- R isk s to P ublic
- Env ironm ental R isks to receptors
slide 6
Are chemical products sustainable?
In principle, if the previous scheme is followed, the risk of chemical
production plants can be reduced down to zero, and consequences
due to accidents can be confined and neutralized before they reach
the target
Is that enough? Can our concerns about risks be limited to this point?
What about the produced chemicals? We should be worried also for
them. Where have they gone? How are they put to disposal?
Hazard and Risks: they extend beyond the plant:

the whole community is involved
slide 7
Fundamental Requirements
of Production Activities
achieving Safety S
ensuring human Health H
protecting the Environment E
with respect to both processes and products
is this enough for sustainable development?
slide 8
Inter-relation with Time and Space Scale
Distance
[m]
109
World 108
circum-->
ference 10
7
106
105 Environment
104
1 km 103
102
Safety
101
Health
100
100 101 102 103 104 105 106 107 108 109 1010 Time
1 hour 1 year 1000 yrs [seconds]
slide 9
A further Relevant Factor: Human Fertility

Total world population expected to be around 10 billion by year 2050
The larger growth expected in the less developed countries
Definition of equity: fair distribution of wealth, knowledge and power
slide 10
Rich and Poor
Widening gap between peoples
since the early 19th century
Key questions:
Prosperity for western countries

or for everybody?
At what time, in last century
and today?
What about the XXI century?
slide 11
Why: some Fundamental Points

All people want to share prosperity
All people have the right to do it
The ‘developed’ countries are a minority (12%), but give a
major contribution to the depletion of natural resources
World population is growing, average lifetime is increasing
slide 12
Pollution has become a daily issue also for human health (not
only for the environment) in many parts of the world
Energy and materials are being consumed at a rate which could
not be applicable to the total world population
We will come to fight about the same (limited) resources
This situation cannot last any longer:
it is not sustainable
slide 13
What: some Definitions

“Sustainable development is the mean of improving the quality of
human life while living with the carrying capacity of the supporting
ecosystems” (UNEP)“
“Humanity has the ability to make development sustainable,
to ensure that it meets the needs of the present without
compromising the ability of future generations to meet their
own needs” (The Bruntland Report, 1987)
What about sustainability of industrial chemical productions?
“Sustainability in Chemical Engineering means a continuous effort
to protect and improve ecosystems, social balance and economic prosperity
by a systematic and integral improvement of
environmental protection
raw material exploitation
energy efficiency
safety and health protection
in all kinds of material conversion processes and material production”
(EFCE definition)
slide 14
How: some Fundamental Points
achieving Safety in production activities S
running the world ecosystem in acceptable steady-state
conditions with respect to materials, energy and population
this is the goal of sustainability
slide 15

Distance
[m]
109
World 108
circum-->
ference 10
7
106 Sustainability
105 Environment
104
1 km 103
102
Safety
101
Health
100
100 101 102 103 104 105 106 107 108 109 1010 Time
slide 16
Scales of (Un)sustainability
Whom/what is sustainability concerned with?
Spatial scale: planet earth
Time scale: generations (centuries)
Social scale
All societes
Equity
Quality of life
Biological scale: all life forms (eco-systems)
NOTE: Time constants of the changes:
Of the order of ten to twenty years
Shorter and shorter due to:
Globalization
Communication technologies
Sustainability is an emergency for everybody now
slide 17
The situation:
Indicators of (Un)sustainability
population growth
food production
energy: resources, reserves
climate patterns (desertification)
emissions/concentrations (CO2, CH4, NOx, SO2, CFCs)
deforestation
loss of habitat
loss of bio-diversity
social indicators:
income equity (both national and international)
mass emigration
crime, suicide
slide 18
Tools for Achieving Sustainability
from short-term to long-term perspective
from a monodisciplinary view to a systems approach
economics (internalizing ‘external costs’)
laws (‘wastes’ or ‘residuals’)
education (modifying norms/values)
stabilizing population
promoting equity
dematerializing economic development
… it is not only for Chemical Engineers or Chemists
slide 19
An Example of the Systems Approach:

the Automotive System. Is it Sustainable?
Social structure level:

Dispersed communities and
business, malls
Infrastructure level:
- Build infrastructure (e.g. highways)
- Supply infrastructure (e.g. oil industry)
Automobile system level:

Manufacture, use, recycle
Automobile sub-
system level:
e.g. engine
slide 20
How to Assess Sustainability?
Master Equation 1
Unsustainability Impact =
(Population)
x
(GDP per population)
x
(Unsustainability impact per GDP)
Note: ‘Environmental Impact’ and

‘Unsustainability Impact’ are inter-changeable
slide 21
Master Equation 2
Environmental Impact =
(Number of people)
x
(Production per person)
x
((Consumption and pollution per unit of production)
slide 22
Master Equation 3 (engineers)
Annual Impact on the Environment =
(Environmental Impact per Unit of Resource

x
(Resource Use per Unit of Product)
x
(Product Demand per person per Year)
x
((Number of People)
slide 23
How shall we proceed?

What is our objective function? Refer to next slide
Which are the relevant factors to reduce impact?
Environmental impact: much improvement done in last 50 years
Resource use: little is being done
Product demand: increasing
Number of people: rapidly increasing
How can we evaluate the first two factors?
By simulation and optimization
How can we decrease their values?
By inventing new processes and products
How can we develop alternatives at industrial levels?
By Process Simulation
Who has the responsibility to take decisions?
Who is in charge to control that the suggested actions are
applied and that the goals are achieved?
slide 24
A sketch for Sustainability: which Goals?
from S.M. Lemkowitz and H.J. Pasman, Delft Univ., 1999 Environmental goals:
•Human health protection
•Conservation of non-renewable resources
•Maximum energy and material efficiency
•Integrity of ecosystems
•Biodiversity, i.e. total protection of
all species (?)
•… (?)
Social goals:
•Population ‘control’ (?) ‘Sustainability’
•Social mobility (?)
•Equity (?) Economic goals
•Participation of women (?) •Efficiency
•Cultural identity (?) •Growth (?)
•Institutional development (?) •Equity(?)
•… (?) •... (?)
slide 25
Components and Contributions to Reach Sustainability

Natural Technological Cultural

Systems Systems Systems
Engineering Law
Biology
Material Sciences Economics
Ecology
Business Social Sciences
Physics
Chemistry
Sustainability
Feedback Systems Feedback Systems

Policy
slide 26
The ‘Disciplinary’ Divide
Human Systems Natural Systems

Economics Biology
(Geo) Politics Physics
Technology Chemistry
Culture Ecology
Systems
studied by
Economists
Political scientists Biologists
Historians Physicists
Anthropologists POOR Chemists
Sociologists COMMUNICATION Ecologists
Philosphers (even antagonism)
Engineers slide 27
In order to have a Thorough Approach
Process Simulation
Process Control
Cultural System
slide 28
Sustainable Chemical Technology
Energy and Human

Materials Resources
Factory
R
E Production
C
Wastes and
Y Products
Emissions
Wastes to
C environment
L Use
E
Decommissioning
Factory
Energy
Residuals
slide 29
Sustainable Chemical Technologies should Enable

Environmentally Sound Processes and Products
under safer conditions (neither risks nor toxic compounds)

with less resource consumption (dematerialization)
with less amount of residues (in air, water and soils)
with higher selectivity and yields (less by-products)
more based-on renewable raw materials (i.e. biomass)
more economical (including environmental economics)
slide 30
Chemical Engineering, Chemistry
and Sustainability
For any product, throughout its life cycle, it must be ensured:
Minimum resource and energy use
Minimum emissions
In addition: useable residuals (recycled) instead of wastes
This is called ‘Industrial Ecology’
slide 31
The Role and Commitment of Chemical

Engineering: Reducing Unsustainability/GDP
Dematerialization
‘zero’ is the goal (no risk no pollution no waste)
renewable resources
‘industrial ecology’
Life Cycle Analysis (LCA) approach
development of sustainability design tools
slide 32
Chemical Engineers
for Sustainable Chemical Technologies
They have the basic knowledge about concepts that
can be easily extended to sustainability (SHE knowledge):
mass and energy balances
interactions between chemicals and the environment
safety (safe design and loss prevention)
effects on health
They have the tools to make calculations and predictions:

Process Simulators and Environmental Simulators
They know how to design and apply feed-back
and feed-forward control procedures
HOWEVER, they must be aware that they cannot solve the
problem alone: interactions with other disciplines on an equal
basis level are essential
slide 33
Definitions for Process Simulation

Process: a group of operations that transform input streams into
product streams by means of chemical-physical transformations
Simulation: the mathematical representation of the reality by
using a computer
Steady-state operation: a process whose conditions and
parameters do not change with time in any point (it must be a
continuos process)
Dynamic process: a process which is studied in the time domain
rather than in steady-state (it may be both a batch and a
continuos process)
General equations of (constraints for) the process:
material balances
momentum balances
energy balances
Main problem: solving the general equations in order to obtain
results meaningful with respect to the real process and plant
slide 34
What is a Process Simulator?
A flow-sheeting computer program
The simplest example: a spreadsheet for solving steady-state material

balance equations
In general: a robust computer code able to solve material and energy (not
momentum) balances, related to all unit operations
used in chemical processes, in time domain or in space domain
Main features
Thermophysical properties: the crucial point
Data banks: the basic value
Unit operations: mathematical modelling
Other modules such as optimization, sensitivity analysis, numerical procedures,...
Cost estimation methods
Utilities for equipment design
slide 35
What is an Environmental Simulator?

A program able to calculate the dispersion of pollutants in the
atmosphere, in water reservoirs and in the soil, in terms of
concentration profiles as a function of time and space
Main features
link to metereologic data
link to batimetric data
link to soil characteristics
link to process simulators to evaluate emissions from chemical plants
slide 36
Simulation of a water reservoir
A water reservoir of given dimensions (x, y, z) is initially at steady state
At time t=0 a pollutant is discharged into the reservoir until time t=1
The pollutant contaminates the reservoir as a result of mass and
momentum balance constraints, which are applied by the simulator
The pollutant concentration as a function of time can be calculated by
the simulator in any (x, y, z) point of the reservoir
S
slide 37
slide 38
t=0 t=2
t=0.5 t=3
t=1 t=4
t=1.5 t=5
slide 39
slide 40
A water reservoir with an immission and an emission
At time t=0 a pollutant feed is started to be discharged into the
reservoir
slide 41
slide 42
Steady-state situation
slide 43
Environmental Simulation: note that ...

... this program enables to reduce substantially the need for costly
monitoring of air, waters and soils
... monitoring is not enough. Control (i.e. both feed-back and feed-
forward) actions are needed after the quality of air, waters and soils
are assessed
slide 44
A sustainability issue: the Phase out of
Chloro-Fluoro-Carbon (CFC) Compounds
The depletion of the atmospheric ozone layer was a very strong fact that lead
to the Montreal Protocol in 1987
the use of CFCs for any application was banned by the year 1996
A huge world market in current formidable expansion (refrigeration,
conditioning,…) was forced to look for more sustainable alternatives
in a ‘very’ short time
New compounds (HFCs, HC) and mixtures were found out soon to substitute
CFCs in the transition period
Research was stimulated about ‘natural’ (environmentally benign) refrigerants
the commitment is to replace completely all ozone-harmful compounds by
2030
NOTE: this change was dictated on the base of a sustainability issue
slide 45
A sustainability issue: the Kyoto Protocol

on Climate Change (CO2 and HC)
Is aimed to “the stabilization of greenhouse gases at a level that will
prevent dangerous anthropogenic interference with the climate
system”
Contains legally binding commitments to limit or reduce greenhouse
gas emissions
Industrialized countries must reduce emissions within the period 2008-
2012 by at least 5% below 1990 levels
Allows inclusion of biological sources and sinks as well as fossil fuel
emissions
A lot of changes are going to be done: process simulators will be a
fundamental decision-support system
HOWEVER, it is still an open question: a number of countries did not

sign the protocol, the US recently resigned it
slide 46
A Sustainability Issue: Solvent Substitution
in the Chemical and Process Industry
In the production of fine chemicals generates considerable waste volumes
(roughly 15 kg per kg of product)
It is essential to reduce this amount by using different solvents, which result
to be more sustainable
Dense gases can lower the energy consumption and enable much easier
recovery of products
It is currently proposed to study extensively the use of compressed gases as
alternate solvents and anti-solvents in the chemical and process industry
Water and carbon dioxide are the most promising candidates, and are natural
(i.e. environmentally benign)
The technical feasibility of these changes can be profitably achieved by using
process simulation
slide 47
Preliminary Directions Summary

First, change the process in order to avoid wastes
Second, reduce them in quantity, if it cannot be avoided
Third, recycle, if it cannot be further reduced
Fourth, contain, if it cannot be recycled
Fifth and final, treat it if no other possibility is open
For ‘zero waste’ first of all a chemistry effort is needed.

So called green chemistry aims at developing reactions to make
products without producing wastes
For the quantitative assessment and evaluation of all previous
points, the use of Process Simulators and Environmental
Simulators is essential: this is a task for chemical engineers
In any case, new generations of engineers must be educated to

understand and apply concepts of industrial ecology and
sustainability
slide 48
Importance of Education to Sustainability
Is good education ‘subversive’?
University ‘education’ versus ‘training’
Education stimulates questioning of basic tenets, such as
functionning of modern capitalism. That is, it stimulates ideas.
Difference between:
• ‘What is true’
• ‘What is good’
(‘Facts’ versus ‘Values’)
Value questions: stress ‘balance’ rather than ‘objectivity’
Importance of dialog!
Good education stresses ‘critical reflection’:

this is true not only for chemical engineering
slide 49
The importance of Teaching

Sustainability in Chemical Engineering
Chemical Engineering is an essential ‘tool’ for sustainability!
‘Sustainability’ can be easily integrated into Chemical Engineering
It is important to present broad, integrated systems-based approach
(avoid ‘reductionism’!)
Introduce ‘sustainability’ via core courses. Deepen via elective courses
Use project-based education; stress:
• Broad, systems-based analysis
• Solution through design and simulation (consider entire life cycle)
• Publication and dissemination of results
Encourage participation of ‘stakeholders’ (industry, government, NGOs)

in the educational process
slide 50
Preliminary Conclusions: Current Situation
Present world unsustainable
Increasing polarization:
ageing minority rich
youthful majority poor
rapid growth poor
Pollution on world scale: possible climate change
Loss of bio-diversity
slide 51
Preliminary Conclusions: Achievements

Socio-economic equity for present and future
Protection of Nature for its own sake (‘intrinsic value’)
Limits to population, consumption, waste (social, technological,
environmental constraints)
Running world activities at steady-state: it ensures that the ability
of future generations to meet their needs is not harmed
All of these are crucial achievements
slide 52
Summary of Directions for Sustainability
Substitution of fossil fuels
Zero emissions
Low energy processes
Low impact products (recyclable)
Focus on basic needs (maybe less developed technologies are enough)
Practical application of instruments of change, such as legislation, taxation,
“responsible care”
Tools for change:

Life Cycle analysis
Environmental impact analysis
Working with natural systems (bio-mimics)
Process simulators (for both steady-state and dynamic simulation)
Environmental simulators
Control actions (both feed-back and feed-forward loops)
….more ideas
slide 53
A Task and Challenge for Chemical Engineers

and Chemists
To make some steps forward:

From safe processes
To safe products
To sustainable processes and products
To use Process Simulators and Environmental Simulators

in order to bring the SHE issues at the design stage
Remind: our disciplines are necessary but not sufficient
slide 54
Final Conclusions: there is a need of...
Awareness of the huge problem in front of us
(a matter of culture, people)
Dissemination of knowledge (ideas, projects) about sustainable
technologies (a matter of culture, people)
Formulation of short- and medium- time range projects
(a matter of associations, experts)
High and constant pressure on politicians and decision-makers
(a matter of people)
Application of technical tools (Process Simulators, Environmental
Simulators and Control loops)
to assess sustainability of chemical productions
to decide changes accordingly
to control that such changes are applied and are effective
Essential role of chemical engineering and chemistry
slide 55
Tips from last century greatest scientist

“The world cannot be saved by the same mode of thinking, that
created the problems we encounter” Albert Einstein
and remember that:
“It is not enough that your science should add to the sum of
human knowledge: concern for the great unsolved problems of
the distribution of goods and the division of labour, concern that
the creation of your mind may be a blessing, and not a curse, to
mankind. Never forget this among your diagrams and equations”
Albert Einstein
However, never forget:

“Primum edere, deinde philosophari”
Some Latin writer, 2000 years ago
slide 56
Sustainable Industrial Development in Chemical

Productions
_____________________________________________________
Prepared by:
Alberto Bertucco
(Dipartimento di Principi ed Impianti di Ingegneria Chimica “I.
Sorgato”, Italy)
3.3 Sustainable Industrial Development in Chemical Productions
by Alberto Bertucco
Abstract
In the Third Millennium, "sustainability" is increasingly becoming a key social,

political, scientific and engineering issue. Indeed, there are increasing signs that
sustainability will become a major new paradigm influencing the society of tomorrow
and the engineering it requires. With their knowledge of chemistry and physics, mass
and energy flows, and process technology, chemical engineers are in a pre-eminent
position to play a major role in implementing sustainable development. This role is
wide. Traditionally it concerns the design and operation of chemical process plants.
Nowadays, it also concerns ethical and rational public policy involving science and
technology.
The sustainable development, which can very simply be defined as a process in

which one tries not to take more from nature than nature can replenish, can be
obtained without sacrificing the many benefits that modern technology has brought.
The only problem is that technology respects the imposed constraints. Engineers are
asked to do this by designing new processes and/or by modifying existing processes
aiming at using renewable resources and producing by products that can be returned
to the earth.
In this presentation facts and opinions on sustainability will be presented and

different operating definitions of sustainability and sustainable industrial
development will be given.
Attention will be paid to scenarios, goals and indicators before focusing on the
role of chemical engineers in sustainable industrial development. More specifically,
the role of process simulation will be discussed and a few examples will be reported.
in Chemical Productions
Alberto Bertucco
DIPIC, Dept. of Chemical Engineering, University of Padua, Italy
ICS-UNIDO, Area Science Park, Trieste
alberto.bertucco@unipd.it
http://mercurio.cheg.unipd.it/impianti/
slide 1
Agenda
Sustainability: facts and opinions
Fundamentals and definitions
Scenarios, goals and indicators
Sustainable chemical technologies:
the role of chemists and chemical engineers
Process simulators as tools to assess the sustainability of
chemical productions
A few examples
Conclusions
slide 2
Are chemical plants sustainable?
Chemicals are produced in well-defined locations
Chemical products are being used everywhere
Producing and using chemicals may cause risks extending
beyond the plant: effects can be both long-term and long-range
Example: a hazardous production….
Are chemical productions sustainable?
slide 3
Layers of Protection of a Plant

Community emergency response
Plant emergency response

Physical protection (dikes)
Physical protection (relief devices)
Automatic actions
Critical alarms, operator supervision
and manual intervention
Basic controls, process

alarms and operator
MCH supervision
P HENOL
Process design
FEED COLUMN
BOTTOMS
From the center of Chemical Process Safety of AIChE
slide 4
Hazard and Risks
Via exposure a target is subjected to risk.
Risk is a quantitative term consisting of two parts:
1. The seriousness of an undesired effect (intensity factor)
2. The probability of that undesired effect to occur (time factor)
Risk analysis: identification of all possible sources of exposure
Risk assessment: quantitative determination of the risk magnitude
(QRA)
Risk evaluation: the process by which it is decided whether a risk is
acceptable
Risk reduction: hierarchical approach to process design and
development
slide 5
Hierarchical Approach to Safety and

Environmental Risk Reduction
Ha zards and risks Minimize

PREVENT - Chem istry Inherent
- Engineering hazards
PROT ECT
- La yers of protection
Minimize
- Ac tiv e protec tion Process
- Passiv e protectio n risks
Minimize
MITIGATE Product and
- R isk s to W orkers Process risks
- R isk s to P ublic
- Env ironm ental R isks to receptors
slide 6
Are chemical products sustainable?
In principle, if the previous scheme is followed, the risk of chemical
production plants can be reduced down to zero, and consequences
due to accidents can be confined and neutralized before they reach
the target
Is that enough? Can our concerns about risks be limited to this point?
What about the produced chemicals? We should be worried also for
them. Where have they gone? How are they put to disposal?
Hazard and Risks: they extend beyond the plant:

the whole community is involved
slide 7
Fundamental Requirements
of Production Activities
achieving Safety S
with respect to both processes and products
is this enough for sustainable development?
slide 8
Distance
[m]
109
World 108
circum-->
ference 10
7
106
105 Environment
104
1 km 103
102
Safety
101
Health
100
100 101 102 103 104 105 106 107 108 109 1010 Time
slide 9
A further Relevant Factor: Human Fertility

Total world population expected to be around 10 billion by year 2050
The larger growth expected in the less developed countries
Definition of equity: fair distribution of wealth, knowledge and power
slide 10
Rich and Poor
Widening gap between peoples
since the early 19th century
Key questions:
Prosperity for western countries

or for everybody?
At what time, in last century
and today?
What about the XXI century?
slide 11

All people want to share prosperity
All people have the right to do it
The ‘developed’ countries are a minority (12%), but give a
major contribution to the depletion of natural resources
World population is growing, average lifetime is increasing
slide 12
Pollution has become a daily issue also for human health (not
only for the environment) in many parts of the world
Energy and materials are being consumed at a rate which could
not be applicable to the total world population
We will come to fight about the same (limited) resources
This situation cannot last any longer:
it is not sustainable
slide 13
What: some Definitions

“Sustainable development is the mean of improving the quality of
human life while living with the carrying capacity of the supporting
ecosystems” (UNEP)“
“Humanity has the ability to make development sustainable,
to ensure that it meets the needs of the present without
compromising the ability of future generations to meet their
own needs” (The Bruntland Report, 1987)
What about sustainability of industrial chemical productions?
“Sustainability in Chemical Engineering means a continuous effort
to protect and improve ecosystems, social balance and economic prosperity
by a systematic and integral improvement of
environmental protection
raw material exploitation
energy efficiency
safety and health protection
in all kinds of material conversion processes and material production”
(EFCE definition)
slide 14
How: some Fundamental Points
achieving Safety in production activities S
running the world ecosystem in acceptable steady-state
conditions with respect to materials, energy and population
this is the goal of sustainability
slide 15

Distance
[m]
109
World 108
circum-->
ference 10
7
106 Sustainability
105 Environment
104
1 km 103
102
Safety
101
Health
100
100 101 102 103 104 105 106 107 108 109 1010 Time
slide 16
Scales of (Un)sustainability
Whom/what is sustainability concerned with?
Spatial scale: planet earth
Time scale: generations (centuries)
Social scale
All societes
Equity
Quality of life
Biological scale: all life forms (eco-systems)
NOTE: Time constants of the changes:
Of the order of ten to twenty years
Shorter and shorter due to:
Globalization
Communication technologies
Sustainability is an emergency for everybody now
slide 17
The situation:
Indicators of (Un)sustainability
population growth
food production
energy: resources, reserves
climate patterns (desertification)
emissions/concentrations (CO2, CH4, NOx, SO2, CFCs)
deforestation
loss of habitat
loss of bio-diversity
social indicators:
income equity (both national and international)
mass emigration
crime, suicide
slide 18
Tools for Achieving Sustainability
from short-term to long-term perspective
from a monodisciplinary view to a systems approach
economics (internalizing ‘external costs’)
laws (‘wastes’ or ‘residuals’)
education (modifying norms/values)
stabilizing population
promoting equity
dematerializing economic development
… it is not only for Chemical Engineers or Chemists
slide 19
An Example of the Systems Approach:

the Automotive System. Is it Sustainable?
Social structure level:

Dispersed communities and
business, malls
Infrastructure level:
- Build infrastructure (e.g. highways)
- Supply infrastructure (e.g. oil industry)
Automobile system level:

Manufacture, use, recycle
Automobile sub-
system level:
e.g. engine
slide 20
How to Assess Sustainability?
Master Equation 1
Unsustainability Impact =
(Population)
x
(GDP per population)
x
(Unsustainability impact per GDP)
Note: ‘Environmental Impact’ and

‘Unsustainability Impact’ are inter-changeable
slide 21
Master Equation 2
Environmental Impact =
(Number of people)
x
(Production per person)
x
((Consumption and pollution per unit of production)
slide 22
Master Equation 3 (engineers)
Annual Impact on the Environment =
(Environmental Impact per Unit of Resource

x
(Resource Use per Unit of Product)
x
(Product Demand per person per Year)
x
((Number of People)
slide 23
How shall we proceed?

What is our objective function? Refer to next slide
Which are the relevant factors to reduce impact?
Environmental impact: much improvement done in last 50 years
Resource use: little is being done
Product demand: increasing
Number of people: rapidly increasing
How can we evaluate the first two factors?
By simulation and optimization
How can we decrease their values?
By inventing new processes and products
How can we develop alternatives at industrial levels?
By Process Simulation
Who has the responsibility to take decisions?
Who is in charge to control that the suggested actions are
applied and that the goals are achieved?
slide 24
A sketch for Sustainability: which Goals?
from S.M. Lemkowitz and H.J. Pasman, Delft Univ., 1999 Environmental goals:
•Human health protection
•Conservation of non-renewable resources
•Maximum energy and material efficiency
•Integrity of ecosystems
•Biodiversity, i.e. total protection of
all species (?)
•… (?)
Social goals:
•Population ‘control’ (?) ‘Sustainability’
•Social mobility (?)
•Equity (?) Economic goals
•Participation of women (?) •Efficiency
•Cultural identity (?) •Growth (?)
•Institutional development (?) •Equity(?)
•… (?) •... (?)
slide 25
Components and Contributions to Reach Sustainability

Natural Technological Cultural

Systems Systems Systems
Engineering Law
Biology
Material Sciences Economics
Ecology
Business Social Sciences
Physics
Chemistry
Sustainability
Feedback Systems Feedback Systems

Policy
slide 26
The ‘Disciplinary’ Divide
Human Systems Natural Systems

Economics Biology
(Geo) Politics Physics
Technology Chemistry
Culture Ecology
Systems
studied by
Economists
Political scientists Biologists
Historians Physicists
Anthropologists POOR Chemists
Sociologists COMMUNICATION Ecologists
Philosphers (even antagonism)
Engineers slide 27
In order to have a Thorough Approach
Process Simulation
Process Control
Cultural System
slide 28
Sustainable Chemical Technology
Energy and Human

Materials Resources
Factory
R
E Production
C
Wastes and
Y Products
Emissions
Wastes to
C environment
L Use
E
Decommissioning
Factory
Energy
Residuals
slide 29
Sustainable Chemical Technologies should Enable

Environmentally Sound Processes and Products
under safer conditions (neither risks nor toxic compounds)

with less resource consumption (dematerialization)
with less amount of residues (in air, water and soils)
with higher selectivity and yields (less by-products)
more based-on renewable raw materials (i.e. biomass)
more economical (including environmental economics)
slide 30
Chemical Engineering, Chemistry
and Sustainability
For any product, throughout its life cycle, it must be ensured:
Minimum resource and energy use
Minimum emissions
In addition: useable residuals (recycled) instead of wastes
This is called ‘Industrial Ecology’
slide 31
The Role and Commitment of Chemical

Engineering: Reducing Unsustainability/GDP
Dematerialization
‘zero’ is the goal (no risk no pollution no waste)
renewable resources
‘industrial ecology’
Life Cycle Analysis (LCA) approach
development of sustainability design tools
slide 32
Chemical Engineers
for Sustainable Chemical Technologies
They have the basic knowledge about concepts that
can be easily extended to sustainability (SHE knowledge):
mass and energy balances
interactions between chemicals and the environment
safety (safe design and loss prevention)
effects on health
They have the tools to make calculations and predictions:

Process Simulators and Environmental Simulators
They know how to design and apply feed-back
and feed-forward control procedures
HOWEVER, they must be aware that they cannot solve the
problem alone: interactions with other disciplines on an equal
basis level are essential
slide 33
Definitions for Process Simulation

Process: a group of operations that transform input streams into
product streams by means of chemical-physical transformations
Simulation: the mathematical representation of the reality by
using a computer
Steady-state operation: a process whose conditions and
parameters do not change with time in any point (it must be a
continuos process)
Dynamic process: a process which is studied in the time domain
rather than in steady-state (it may be both a batch and a
continuos process)
General equations of (constraints for) the process:
material balances
momentum balances
energy balances
Main problem: solving the general equations in order to obtain
results meaningful with respect to the real process and plant
slide 34
What is a Process Simulator?
A flow-sheeting computer program
The simplest example: a spreadsheet for solving steady-state material

balance equations
In general: a robust computer code able to solve material and energy (not
momentum) balances, related to all unit operations
used in chemical processes, in time domain or in space domain
Main features
Thermophysical properties: the crucial point
Data banks: the basic value
Unit operations: mathematical modelling
Other modules such as optimization, sensitivity analysis, numerical procedures,...
Cost estimation methods
Utilities for equipment design
slide 35
What is an Environmental Simulator?

A program able to calculate the dispersion of pollutants in the
atmosphere, in water reservoirs and in the soil, in terms of
concentration profiles as a function of time and space
Main features
link to metereologic data
link to batimetric data
link to soil characteristics
link to process simulators to evaluate emissions from chemical plants
slide 36
A water reservoir of given dimensions (x, y, z) is initially at steady state
At time t=0 a pollutant is discharged into the reservoir until time t=1
The pollutant contaminates the reservoir as a result of mass and
momentum balance constraints, which are applied by the simulator
The pollutant concentration as a function of time can be calculated by
the simulator in any (x, y, z) point of the reservoir
S
slide 37
slide 38
t=0 t=2
t=0.5 t=3
t=1 t=4
t=1.5 t=5
slide 39
slide 40
A water reservoir with an immission and an emission
At time t=0 a pollutant feed is started to be discharged into the
reservoir
slide 41
slide 42
Steady-state situation
slide 43
Environmental Simulation: note that ...

... this program enables to reduce substantially the need for costly
monitoring of air, waters and soils
... monitoring is not enough. Control (i.e. both feed-back and feed-
forward) actions are needed after the quality of air, waters and soils
are assessed
slide 44
A sustainability issue: the Phase out of
Chloro-Fluoro-Carbon (CFC) Compounds
The depletion of the atmospheric ozone layer was a very strong fact that lead
to the Montreal Protocol in 1987
the use of CFCs for any application was banned by the year 1996
A huge world market in current formidable expansion (refrigeration,
conditioning,…) was forced to look for more sustainable alternatives
in a ‘very’ short time
New compounds (HFCs, HC) and mixtures were found out soon to substitute
CFCs in the transition period
Research was stimulated about ‘natural’ (environmentally benign) refrigerants
the commitment is to replace completely all ozone-harmful compounds by
2030
NOTE: this change was dictated on the base of a sustainability issue
slide 45
A sustainability issue: the Kyoto Protocol

on Climate Change (CO2 and HC)
Is aimed to “the stabilization of greenhouse gases at a level that will
prevent dangerous anthropogenic interference with the climate
system”
Contains legally binding commitments to limit or reduce greenhouse
gas emissions
Industrialized countries must reduce emissions within the period 2008-
2012 by at least 5% below 1990 levels
Allows inclusion of biological sources and sinks as well as fossil fuel
emissions
A lot of changes are going to be done: process simulators will be a
fundamental decision-support system
HOWEVER, it is still an open question: a number of countries did not

sign the protocol, the US recently resigned it
slide 46
A Sustainability Issue: Solvent Substitution
in the Chemical and Process Industry
In the production of fine chemicals generates considerable waste volumes
(roughly 15 kg per kg of product)
It is essential to reduce this amount by using different solvents, which result
to be more sustainable
Dense gases can lower the energy consumption and enable much easier
recovery of products
It is currently proposed to study extensively the use of compressed gases as
alternate solvents and anti-solvents in the chemical and process industry
Water and carbon dioxide are the most promising candidates, and are natural
(i.e. environmentally benign)
The technical feasibility of these changes can be profitably achieved by using
process simulation
slide 47
Preliminary Directions Summary

First, change the process in order to avoid wastes
Second, reduce them in quantity, if it cannot be avoided
Third, recycle, if it cannot be further reduced
Fourth, contain, if it cannot be recycled
Fifth and final, treat it if no other possibility is open
For ‘zero waste’ first of all a chemistry effort is needed.

So called green chemistry aims at developing reactions to make
products without producing wastes
For the quantitative assessment and evaluation of all previous
points, the use of Process Simulators and Environmental
Simulators is essential: this is a task for chemical engineers
In any case, new generations of engineers must be educated to

understand and apply concepts of industrial ecology and
sustainability
slide 48
Importance of Education to Sustainability
Is good education ‘subversive’?
University ‘education’ versus ‘training’
Education stimulates questioning of basic tenets, such as
functionning of modern capitalism. That is, it stimulates ideas.
Difference between:
• ‘What is true’
• ‘What is good’
(‘Facts’ versus ‘Values’)
Value questions: stress ‘balance’ rather than ‘objectivity’
Importance of dialog!
Good education stresses ‘critical reflection’:

this is true not only for chemical engineering
slide 49
The importance of Teaching

Sustainability in Chemical Engineering
Chemical Engineering is an essential ‘tool’ for sustainability!
‘Sustainability’ can be easily integrated into Chemical Engineering
It is important to present broad, integrated systems-based approach
(avoid ‘reductionism’!)
Introduce ‘sustainability’ via core courses. Deepen via elective courses
Use project-based education; stress:
• Broad, systems-based analysis
• Solution through design and simulation (consider entire life cycle)
• Publication and dissemination of results
Encourage participation of ‘stakeholders’ (industry, government, NGOs)

in the educational process
slide 50
Preliminary Conclusions: Current Situation
Present world unsustainable
Increasing polarization:
ageing minority rich
youthful majority poor
rapid growth poor
Pollution on world scale: possible climate change
Loss of bio-diversity
slide 51
Preliminary Conclusions: Achievements

Socio-economic equity for present and future
Protection of Nature for its own sake (‘intrinsic value’)
Limits to population, consumption, waste (social, technological,
environmental constraints)
Running world activities at steady-state: it ensures that the ability
of future generations to meet their needs is not harmed
All of these are crucial achievements
slide 52
Summary of Directions for Sustainability
Substitution of fossil fuels
Zero emissions
Low energy processes
Low impact products (recyclable)
Focus on basic needs (maybe less developed technologies are enough)
Practical application of instruments of change, such as legislation, taxation,
“responsible care”
Tools for change:

Life Cycle analysis
Environmental impact analysis
Working with natural systems (bio-mimics)
Process simulators (for both steady-state and dynamic simulation)
Environmental simulators
Control actions (both feed-back and feed-forward loops)
….more ideas
slide 53
A Task and Challenge for Chemical Engineers

and Chemists
To make some steps forward:

From safe processes
To safe products
To sustainable processes and products
To use Process Simulators and Environmental Simulators

in order to bring the SHE issues at the design stage
Remind: our disciplines are necessary but not sufficient
slide 54
Final Conclusions: there is a need of...
Awareness of the huge problem in front of us
(a matter of culture, people)
Dissemination of knowledge (ideas, projects) about sustainable
technologies (a matter of culture, people)
Formulation of short- and medium- time range projects
(a matter of associations, experts)
High and constant pressure on politicians and decision-makers
(a matter of people)
Application of technical tools (Process Simulators, Environmental
Simulators and Control loops)
to assess sustainability of chemical productions
to decide changes accordingly
to control that such changes are applied and are effective
Essential role of chemical engineering and chemistry
slide 55
Tips from last century greatest scientist

“The world cannot be saved by the same mode of thinking, that
created the problems we encounter” Albert Einstein
and remember that:
“It is not enough that your science should add to the sum of
human knowledge: concern for the great unsolved problems of
the distribution of goods and the division of labour, concern that
the creation of your mind may be a blessing, and not a curse, to
mankind. Never forget this among your diagrams and equations”
Albert Einstein
However, never forget:

“Primum edere, deinde philosophari”
Some Latin writer, 2000 years ago
slide 56
The Role of Process Simulation in Sustainable Industrial

Development
_____________________________________________________
Prepared by:
Boris Kalitventzeff
(Belsim S. A., Belgium)
3.4 The Role of Process Simulation in Sustainable Industrial
Development
by Boris Kalitvenzeff
Abstract
The presentation focuses on two parts, which are today considered the most
important trends in process simulation, namely: 1) process knowledge development,
and 2) how CAPE tools contribute to process sustainability.
In the first part, the development of process knowledge is discussed. Process

knowledge is distributed and therefore, it might be better gathered, organized (life-
cycle, etc.), centralized and made available. Process knowledge covers several basic
areas: thermodynamics, reaction kinetics, mass and heat transfer and fluid dynamics.
But it spans also on application areas such as energy integration (inside the process
and between processes) and alternative technology insertion. The tools for developing
process knowledge are the key performance indicators (KPI) and the process dynamic
behavior.
The conclusions of the first part are that: 1) in the future trends of process
simulation, process knowledge seems to be the key point; 2) it seems there is a big
gap between process operation and process management: this gap should be filled; 3)
there seems to be a distance between the universities and the software vendors’
concerns and between the real industrial life and the chemical engineering education:
this gap needs to be filled as well.
In part two, the focus is on how CAPE tools contribute to process

sustainability.
The needs in this area are not only the technology state-of-the-art best
available technologies, but also the conditions of integration of the most suitable
technologies. The industrial community needs process integration, energy
technologies, combined heat, power and utilities (water, fridge, H2, O2, etc.), waste
treatment and recycle, water and other resources, process intensification and
integration between processes.
The Role of Process Simulation in
How CAPE Tools contribute to Process Sustainability
Boris Kalitventzeff
EGM ICS, Trieste Oct. 01-03, 2001 www.belsim.com
Introduction
Process Simulation: state of art and future trends

Goals: to define the state of art of process simulation showing what may be
considered well established and which are to be considered new fields of interest or
area of development. The presentation should ‘set the scene’ of process simulation
showing the different kinds and philosophy as well as fields of applications.
This is the task of all participants

I will try to partly fulfill my duty by insisting mainly on two items:
- Commercial software developers / RTD in universities and research centers
- How CAPE Tools contribute to Process Sustainability and giving some remarks on
other aspects
- Process knowledge development: education and training
1
Multifaceted+Multidimensional Reality of CAPE
CAPE CAPE
- - - - design - - - - equipment
- - - - procurement - - - - unit operation
- - - - commissioning - - - - process section
- - - - operation - - - - plant
- - - - control ----
- - - - optimization - - - - industrial site
- - - - process management - - - - ...
- - - - predictive maintenance
- - - - risk/safety analysis
- - - - process economics
----…
- - - - education, training (operators and others)
- - - - retrofits
Process knowledge is distributed

might be better gathered and organized (life cycle, …)
centralized and made available
Process Knowledge
- thermodynamics
- reaction kinetics
- mass and heat transfer
- fluid dynamics
-
-
- energy integration (inside the process and between processes)
- alternative technology insertion
-
- key performance indicators (KPI)
- process dynamic behaviour
2
Part 1
The Concern of Software Vendors: to Provide
Access to Process Knowledge
Manufacturing Excellence
Activities
Organized Behavioral
• Strategy • People
• Systems • Process
• Structure • Purpose
3S 3P
From pure 3S TO the right balance 3S/3P
Jean-Luc Bovens
3
Core productivity Primary indicators
• Use of raw materials • Safety
• Use of energy • Environment
• Use of manpower • Quality
• Maintenance and
overhead costs
Need for business models and

accurate performance information
Jean-Luc Bovens
The Circle of Dynamism
Accuracy
Measurement
Analysis Action
Knowledge Trigger
4
IT Impact in the 3d Millenium
Data warehouse Data mining Business intelligence
Building models with Models are captured Hi-tech smart analysis
business goals in mind into software and stored unearth value from
in interactive servers, data and triggers
Creation of database made available to action
and availability of the managers
Proactive systems :
right data
• trigger automatic
warning
• call for reaction
1995 2001
1990
BELSIM
Process performance knowledge tools should:

• Automate the dynamic circle
• Detect any productivity deviation before it affects
production
• Trigger the right reaction at the right moment
• Empower the organization for proactive behavior
• Measure all the productivity and primary parameter
making sense in the factory
Jean-Luc Bovens
5
Our Methodology is Process Based on :
• Identification of the objective of the company

• Identification of all the input influencing the
results
• Tracking of flow of information in the
company to make the results (people involved -
computer links - distribution of data and results -
present status of pro-activity).
Jean-Luc Bovens
PRODUCTIVITY ANALYSIS
• Production data are made available in the data base using all relevant
means (connection to DCS, manual introduction)
• Validation of data (time span depending on the objectives: minute/hour
for control room, day/week/month for accounting and performance
analysis
• Accurate data are calculated. Major deviations are identified and trigger
correction
• Accurate production is determined. Daily table of production is
screened and explained by different categories.
• Costs are calculated and made accessible
Jean-Luc Bovens
6
PROACTIVITY
• Deviation from expected productivity is explained in different categories.
• Warning is triggered and sent to management. Auto-supervision is monitored
• Deviations from quality trigger warning
BENEFITS
• Deviations in production are detected straight in the control room. Less off spec.
• Organization is trained in modern and efficient follow-up systems. Auto monitoring
detect deviations in production
• Less analytical measurement
• Better prepare maintenance by detection and online follow-up of equipment
• Less give away production
• Data are made available company wide. Warnings are triggered at different level
according to predetermined scheme
Jean-Luc Bovens
The Gap between Economics and

Automation
Economics Management
This GAP is largely recognized
Operation
Automation
Measurements/Control
7
Today: Tags Oriented
... Environment Performance Simulation
ERP
monitoring monitoring Tools
model model model model
PIMS Consistency
treatment
model
DCS
Measurements
Tomorrow: Model Oriented?

... Environment Performance Simulation
ERP
monitoring monitoring Tools
Consistency
Model
treatment
PIMS
New concept
of ”flow”
DCS
Measurements
8
Yokogawa Visa Suite
Source of information to confirm this view:
Smart Refining
3-4 September 2001 - London
Interkama
24-28 September 2001 - Düsseldorf
9
Process Management
Knowledge …
- to review the actual performance, unit by unit and at plant scale

- control, set points
- predictive maintenance
- to make best use of the capacity available

- profit optimization
- decrease of specification production s.t. technological production
- decrease power consumption
- to generate improved production plans
Actual Process
Management
- Complex and costly
- Not directed at benefit improvement
- Not directed towards process knowledge
- Not organized to provide accurate units performance information

needed for taking actions
- Seems to need better technical and economical performance follow-up

tools able to measure improvements
10
Some Conclusions of Part 1
- The key point seems to be Process Knowledge
- There seems to be a big gap between process operation and
process management
- There seems to be a distance between concerns of Universities and

of software vendors, between real industrial live and chemical
engineering education
- There is still a lot to do to satisfy the end users, there is not a once for
good answer; continuous move
Is this complexity always needed to arrive at a sufficient process

knowledge?
Part 2
How CAPE Tools Contribute to Process Sustainability?
11
Sustainability, an EFCE Concern
The EFCE (European Federation of Chemical

Engineering) is at present aiming to contribute to the
general European Union concern of sustainability.
What can the Federation do? What can its working
parties contribute to this effort? For those who are
active in CAPE (Computer Aided Process
Engineering), as we are, how can they contribute?
SUSTAINABLE TECHNOLOGIES
Sustainable technologies
Sustainable processes
⇒ Sustainable global system
- Energy - Reduce
- Environment - Recycle
- Economics - Reuse
12
THE NEEDS
Not only technology state of the art

− Best Available Technologies
but also conditions of integration …
− Most Suitable Technologies
WE NEED
Process integration
Energy technologies
Combined heat, Power and Utilities (water, fridge, H2, O2, …)
Waste treatment and recycle
Water and other resources
Process intensification
Integration between processes
An upgrade of the
Wacker Chemie Acetyl Acetone plant capacity by 14%
(isomerisation of isopropenylacetate )
An example of Quality Management

because of increased process knowledge
Off Off
IPA gas IPA gas
Raw Raw
ACAC ACAC
Electricity Electricity
13
Wacker Chemie
Increased QM did lead to higher profit --> Capacity increase -->new
reactor design ?
C deposit --> cleaning every 3 to 4 weeks --> ? Optimal T profile ? I(k) +

Vol(k) as control variables.
12 test runs covering operation ranges --> validation (with energy and
component balance constraints)
Detailed simulation (mass + momentum balance, convection +

radiation heat transfer coupled with chemical reactions)
T profile optimization --> assumed mode of operation was improper

--> excessive heating to be avoided
--> addition of isothermal section to maximize
selectivity
Wacker Chemie
Off
IPA gas
Raw
ACAC
Insulated
Preheater
adiabatic
reactor
Electricity
The results were :

• a 14% productivity improvement of the ACAC plant for similar feed flowrate
• a significant reduction of the plant variability, due to an easier control
• a drastic reduction of coke formation, thus allowing to operate the plant for more than
four months without cleaning
• a 20% reduction of specific energy usage
• a new patent for a old, well known process (European Patent Nr. 00114998-8 (1999))
• a dynamic model of the process that is now also used for operator training
14
Wacker Chemie
The benefit for the company was manifold:

• increased knowledge about a process, thus better control of its
operation
• limited cost due to subcontracting to modeling specialist (each partner
only acts in its core business)
• better and faster response to the market demand
• lower usage of energy and reduction of production wastes
• cleaner operation, lowering the burden on the operators and the
maintenance personal.
Insertion of an intensified energy

technology in a Sulfuric acid plant
boiler feed water

Steam
Catalytic reactor
Cooling air
Steam
Boiler
superheater
Sulphur furnace
Waste heat
boiler
Economizer
heated water
tail gas
mist eliminator
final
drying tower absorber
cooler cooler
cooler
air
produced acid
acid pump acid pump tank
air filter air blower driven tank
anby a steam turbine
process water
Figure 1: Sulphuric acid plant
15
r = β k pαO2
pγSO2
First catalyst bed Second catalyst bed

620 540
600
530
Temperature (°C)
580
520
Temperature (°C)
560
510
540
520 500
500
480
460
490
480
?
440 470
70
86
60
Conversion (%)
84
50
82
Conversion (%)
40 80
?
78
30
76
20 74
72
10
70
0
68
80 100 120 140 160 180 200 220 240 260 280
100 120 140 160 180 200 220 240 260 280 300 320
Beta Beta
Third catalyst bed Fourth catalyst bed
478 444
476
442
474
Temperature (°C)
440
Temperature (°C)
472
?
438
470
468
436
466
434
464
432
462
95
99
94
93
98
?
Conversion (%)
Conversion (%)
97
92
96
91
95
90
89 94
88 93
100 150 200 250 300 350 100 150 200 250 300 350 400 450 500 550 600
Beta Beta
16
Process Description
VAPO
RX1_FURN
OXYGEN (93%)
9410 Nm3/h
RX1_IN1
BURN_OUT
RX1
SULPHUR BURNER
HTX1
196.8 t/d
RX2
DRYER HTX2
RX3
738 kW COMPRESS
P_COMPRESS HTX3
exaust
AIR RX4
48676 Nm3/h
ECO_OUT
ABSORBER RX4_OUT
ECONO
SO3 (H2SO4) 599 t/d (99.44%)
Exhaust Analysis
At outlet of SO3 absorber, the exhaust composition is :
Nm3/h %
SO2 35,45 0,09
N2 46881,7 79,31
O2 12191,9 20,6
Î CLOSE TO AIR COMPOSITION
17
Input and Output Streams Analysis of Reactor Beds
RX4_OUT RX1_FURN OXYGEN
SO2 35,45 5909,52 0

SO3 5874,06 0 0
N2 46881,7 46223 858,7
O2 12191,9 6377 8751,3
Î O2 FROM PURE OXYGEN

NOT
CONSUMMED IN THE PROCESS
New Process Structure

VAPO
RX1_FURN
OXYGEN (93%)
9400 Nm3/h
RX1_IN
BURN_OUT
RX1
SULPHUR BURNER
HTX1
196.8 t/d
AIR1
RX2
HTX2
RX3
HTX3
492 kW COMPRESS
P_COMPRESS RX4
ABSORBER
ECO_OUT
ABS_OUT RX4_OUT
ECONO
EXHAUST (N2) SO3 (H2SO4) 602.29 t/d (99.99%)
18
Oxygen Enrichment
One pass +oxygen +oxygen &

process recycled
exhaust
Conversion 97.5 % 99.4 % 99.99%
total SO2 9.8 2.194 0.052
rejected (t/d)
Comparison
oxygen process new process

Consumption Sulphur (t/d) 196.8 196.8
Air (Nm3/h) 48676 -
Oxygen (Nm3/h) 9410 9400
Production Sulphuric acid (t/d) 599 602.3
Energy Produced (heat kW) 24940 25377
Consummed (power kW) 738 492
Exhaust Flowrate (Nm3/h) 49529 796
N2 (%mol) 78.97 82.65
O2 (%mol) 20.97 17.26
SO2 (%mol) 0.06 0.09
total SO2 rejected (t/d) 2.194 0.052
19
Modified New Process Structure
New objective = 99.6% conversion

(French legislation)
why? 99.99% is economically not interesting
Î 2 catalytic beds instead of 4
Case with 2 Catalyzed Beds
100
90
80 Behaviour of the final
70 yield with temperature of
second bed inlet
60
50
Optimised case for a
40 maximum production of
30 SO3 with 2 catalysed beds
20
10
0
300 400 500 600 700 800 900 1000 1100
20
Modified New Process Structure
VAPO
RX1_FURN
OXYGEN (93%)
9400 Nm3/h
RX1_IN
BURN_OUT
RX1
SULPHUR BURNER
HTX1
196.8 t/d
AIR1 RX2
RX2_OUT
359 kW
COMPRESS
P_COMPRESS
ABSORBER
ECO_OUT
ABS_OUT
ECONO
FUMES (N2) SO3 (H2SO4) 601.56 t/d (99.86%)
Country:EP European Patent Office (EPO)
Kind:A1 Publ. of Application with Search Report
Inventor(s):Arpentinier, Philippe
Dumont, Marie-Noelle, c/o L'université de Liège
Maréchal François, c/o L'université de Liège
Kalitventzeff, Boris c/o L'université de Liège
Applicant(s):L'AIR LIQUIDE, SOCIETE ANONYME POUR L'ETUDE ET L'EXPLOITATION

DES PROCEDES GEORGES CLAUDE
News, Profiles, Stocks and More about this company
Issued/Filed Dates:Jan. 19, 2000 / June 29, 1999
Application Number:EP1999000401617
IPC Class:C01B 17/76;
ECLA Code:C01B17/76;
Priority Number(s):July 17, 1998

FR1998000009132
21
Sulphuric Acid Rejected: Extrapolation
At European Union level, potential

reduction of annual SO2 emission of
approximately 17 800 t SO2
Validation of an Ammonia
Production Plant
(Kemira)
22
Objectives and Constraints of the Revamp
• Objectives:
– to increase the capacity of the plant by X % (X being un-disclosed
at the request of Kemira)
– to decrease its specific consumption by 3 GJ/t
• Constraints:
– the synthesis reactor loop was not to be modified
– the furnace structure and the fumes fans were to be kept
– the specific consumption was to be kept within less than 1 GJ/t
from the target value (for a load varying between 85 to 100% of the
new capacity of the plant).
Methodology
Set of Measurements Process knowledge
(Test-Runs) Flowsheets and experience
Validation Model
Energy
“Design” Model
Analysis
Reduced Redundancy
Alternatives Study
23
Validation Results
Validation model allows:
– to have coherent heat and mass balances
– to identify Key Performance Indicators (KPI) such as:
• turbine or compressor efficiency,
• heat transfer coefficient,
• distance from equilibrium in the reactors,
• deviations from the characteristic curves of the rotating
machines,
• transfer coefficient of heat exchangers (AU)
– to estimate the impact of KPI on the specific consumption (GJ/t)
– to highlight the inaccuracy of some sensors or some troubles due to
vaporization in the convection section of the furnace
Scope of the Analysis

Validation Model:
- the reforming furnace (radiation and convection
sections),
- the steam production and consumption,
- the production of the synthesis gas,
- the primary and secondary reformer,
- the shift conversion reactors,
- the CO2 removal (mass balance),
- the synthesis loop,
- the fridge cycle.
24
Energy Analysis
Test-Run
Minimum of Energy Requirement (MER)

• MER computation:
– allows to determine directly the minimum heat to bring and to
extract
– is based on the composite curves and the concept of Dtmin (=
minimum temperature difference required for the heat exchange)
• Pinch point technique needs:
– to list all the process streams bound with a heat exchange
– to define for each stream:
• initial and final states (in term of temperature and enthalpy)
• the corresponding DTmin/2
• Set of data → Validation or Simulation Results
25
Hot and Cold Composite Curves
* PINCH detected at corrected T(K) 379.85
- Created by : xxx ->yyy
Hot utility (kW) : 148906. MER

Cold utility (kW) : 9731.84 above 298.
Fridge req (kW) : 19702.9

1000
800 Process Pinch Point

T(K)
Boilers
600
HP Steam
400
200
0 50000 100000 150000 200000 250000 300000 350000
Q(kW)
Grand Composite Curve

1400
1300 MER
1200
1100
1000
900
Process Pinch Point
800
T(K)
700 Ambient temperature

Boilers
600
HPSteam
500
400
300
200
0 20000 40000 60000 80000 100000 120000 140000 160000
Q(kW)
26
Energy Analysis - Results
• MER ≈ 149000 kW
• Low temperature pinch (115°C)
• Fumes integration activates the high temperature
pinch point (Utility pinch point)
MER: Minimum of Energy Requirement;
Useful: Combustion energy effectively brought to the process through the heat exchangers of the furnace.
Modelling Result
MER (kW) Useful (kW)
Test-Run 148906 155080

Penalty 6174 kW
Penalty due to heat transfer across process pinch point
Fumes Integrated Composite Curve

1400
1300
1200
1100
1000
Utility pinch point
900
800
6 MW
T(K)
700
Aux Boiler Boilers
600
HPsteam
500
400 Process
300 Fumes
200
-160000 -140000 -120000 -100000 -80000 -60000 -40000 -20000 0
Q(kW)
27
Penalty Location
• “Remaining Problem Analysis”:
• fix an energy target as reference: MER1 = 148906 kW
• define a new problem by not considering one of the process-
process heat exchangers
• compute the energy target corresponding to the new problem:
MER2 ≥ MER1
• compare the results (MER) obtained in both cases:
Heat Exchanger Penalty = MER2 - MER1
Description Load (kW) MER2 (kW) Penalty (kW)

E1 8989 149070 164
E2 10887 154722 5816
E3 22882 149493 587
Integrated Composite Curve of E2

1300
1200
1100
1000
900
800 Zoom on next slide
T(K)
700
Boilers
600
HPsteam
500
400 Process - E2
300 E2
200
-20000 0 20000 40000 60000 80000 100000 120000 140000 160000
Q(kW)
28
Integrated Composite Curve (ZOOM)
550
Process - E2
500 Process Pinch Point
E2
450
400
Actual Configuration : heat transfer across the pinch
T(K)
350 Integrated Configuration : to avoid penalty
300
Penalty
250
200
-5000 0 5000 10000 15000 20000
Q(kW)
Methodology
For each alternative technology inserted:
• MER computation:
– minimum heat to bring and to extract, MER:
⇒ Quantify the penalty (with regards to the actual
requirement)
– Pinch point location:
⇒ Identify temperature level where the heat transfer is
subject to the DTmin
• Remaining problem analysis:
– location of the penalty:
⇒ Identify the heat exchangers wrongly located
– solution
29
Revamp of an Ammonia
Production Plant
(Kemira)
Design Model
Redundancies
Validated
Validation Design
measurement
Model Model
data
The same model has been used in a different way:

– The (redundant) set of measurements has been replaced by a set
of specifications.
– Inlet conditions and Key Performance Indicators (characteristics of
rotary machines, UA for heat exchangers, DTeq for reactors,...)
identified during the validation phase have been fixed as
specifications.
30
Basis of the Revamp
The main alternatives proposed by Kemira:

- increase of HP steam temperature;
- reduction of S/C ratio;
- insertion of a pre-reformer;
- insertion of a "Feed Gas Saturation" system.
+ additional modifications required to meet the
objectives
Conclusions
• Final flowsheet and list of modifications have been
established
• Energy analysis to
verify the validity of Existing
the proposed revamp Increased Surface

Burners
New
• Sensitivity analysis to
estimate the effect of
KPI on GJ/t
Radiative
Section
31
Heat Sharing between Processes
Combined Heat and Power
fuel
Process A
Cooling system C
Process B
Benefit of the integration

Process A+B
Process A Process B
800
T(K)
700
600
500
400
300
Q(kJ)
200
-6000 -4000 -2000 0 2000 4000 6000 8000 1000012000
32
Gas Turbine Integration
Optimized site scale steam consumption
Present site steam consumption
120%
110% Energy
100%
90%
80%
70%
60%
50%
40%
30%
20%
10%
0%
0% 20% 40% 60% 80% 100%
Cost of Energy
Gas turbine Boilers Electricity
Co-generation ?
Operating cost of energy
4 Benefits per energy savings

without cogeneration
2
1 FB/kWh
kFB/an/kW
1.5 FB/kWh
0
2 FB/kWh
0 20 40 60 80 100
No incentives -2
Boiler
Benefits
for RUE with cogeneration
-4
-6
Energy savings (MW)
33
Part 3
Short Selection of Topics
- Process knowledge:
= thermodynamics: easy insertion of empirical correlation
= reaction kinetics: easy implementation of partial derivatives to take transfer
limitations into account and arrive at intrinsic reaction kinetics (platinum gauze,
monoliths); transfer limitations to be exploited for mastering reaction runaway
= flow regimes: CFD
= molecular modeling
- Simulation: sequential modular or equation solver? The more we go the more the second
approach is applicable, but thermodynamic package can be called from a main solver, or a
subset of equations (distillation unit in a process) need for easy access to the calculation
results (e.g. browser)
- Mathematical methods: a key to apply complex models in real industrial live, but focus
on robustness and transparency (e.g. SQP-IP for NLP); (Robust) MINLP still to become
industrial practice
- Teaching process engineering (modeling, simulation, validation, optimization) and

process conceptual design (with the help of process engineers from the industry)
34
Process Simulation: a Perspective from Nigeria

_____________________________________________________
Prepared by:
Daniel B. Ayo
(Raw Materials Research and Development Council, Nigeria)
3.5 Process Simulation: a Perspective from Nigeria
by Daniel B. Ayo
Abstract
The presentation highlights the current major users of process simulation

packages in Nigeria and the purposes they are used for. The popular packages are
identified and the users experiences are briefly discussed.
Potential users of simulation software in Nigeria are presented with a brief

analysis of the industrial sector of the Nigerian economy. The role, the needs and the
constraints of the educational sector are identified alongside those of the relevant
Government Agencies.
Suggestions are made on the ways to encourage the use of simulation

packages for sustainable development.
The establishment of new industries should be closely tied with the local
availability of raw materials: Nigeria is blessed with a wide range of raw materials,
which are mostly exported in the raw form. Many investors are reluctant to invest in
industrial projects due to several factors.
A relevant factor for the purpose of this presentation is the limited number of
proven engineering companies engaged in engineering procurement, installation and
commissioning. In this area, process simulation may play a fundamental role.
Process Simulation:
A Perspective from Nigeria
Dr. Daniel B. Ayo
(Director, Science and Technology Data Bank, Raw Materials
Research and Development Council, Abuja, Nigeria)
Presented at the
Expert Group Meeting on “The Role of Process
Simulation in Sustainable Industrial Development”
International Centre for Science and High Technology
Trieste, Italy
Process simulation: A Perspective from Nigeria
OVERVIEW
The presentation highlights the current major users of process simulation packages
in Nigeria and the purposes they are used for. The popular packages are identified
and the users experiences are briefly discussed.
Potential users of simulation software in Nigeria are discussed. This is preceded
by a brief analysis of the industrial sector of the Nigerian economy. The role, the
needs and the constraints of the educational sector are identified alongside those
of relevant government agencies.
Suggestions are made on the ways to encourage the use of simulation packages for
sustainable development.
1
CURRENT USERS OF PROCESS SIMULATION PACKAGES

AND AREAS OF APPLICATION
COMPANY SCHEDULE CLIENTS/ OWNERSHIP / MAJOR APPLICATION OF

NAME SECTOR NATIONALTY OF PROCESS SIMULATION
OWNERS
National Engineering Basic Detailed Oil and Gas A subsidiary of the Flow Station
Technical Company Engineering Sector Nigerian National (Mass and Energy Balance)
Design Petroleum Company
B. A. Soyede and Basic Detailed Oil and Gas Nigerians Flow Station, Gas Station
Company Engineering Sector (Mass and Energy Balance)
Design
WELTEK Ltd. Engineering Oil and Gas Nigerians Process troubleshooting, Control
Procurement, Sector strategy development, Chemical
Installation reactions, Partitioning and
and separation
Commissioning

AND AREAS OF APPLICATION (cont.)
Kaduna Refining Petroleum Oil and A subsidiary of the Process troubleshooting, Control
Company Ltd. Refining Gas Sector Nigerian National strategy development, Chemical
Petroleum reactions, Partitioning and
Company separation
Port Harcourt Petroleum Oil and A subsidiary of the Process troubleshooting, Control
Refining and Refining Gas Sector Nigerian National strategy development, Chemical
Petrochemicals Petroleum reactions, Partitioning and
Company Ltd. Company separation
Warri Refining and Petroleum Oil and A subsidiary of the Process troubleshooting, Control
Petrochemicals Refining Gas Sector Nigerian National strategy development, Chemical
Company Ltd. Petroleum reactions, Partitioning and
Company separation
Eleme Petrochemicals Petrochemical Oil and A subsidiary of the Process troubleshooting, Control
Company Ltd. Production Gas Sector Nigerian National strategy development, Chemical
Petroleum reactions, Partitioning and
Company separation
2

ABB LUMMUS Ltd. Engineering Oil and Gas American/Swiss Process troubleshooting, Control
and separation, mass and energy
Commissioning balance.
FOSTER WHEELER Engineering Oil and Gas American Process troubleshooting, Control
Nig Ltd. Procurement, Sector strategy development, Chemical
and separation, mass and energy
Commissioning balance.
TSKJ Consortium Engineering Oil and Gas Multinational Process troubleshooting, Control
Installation (LNG reactions, Partitioning and
and project) separation, mass and energy
Commissioning balance

PONTICELLI Nig Engineering Oil and Gas French Process troubleshooting, Control strategy
Procurement, Sector development, Chemical reactions, Partitioning
Installation and separation, mass and energy balance
and
Commissioning
DBN ltd. Engineering Oil and Gas French Process troubleshooting, Control strategy
Procurement, Sector development, Chemical reactions, Partitioning
and
Commissioning
WELTEK Nig Ltd. Engineering Oil and Gas Nigerian Process troubleshooting, Control strategy
Procurement, development, Chemical reactions, Partitioning
and
Commissioning
Chemical Engineering Teaching and Teaching Teaching and Research

Department, UNILAG Research and
Research
3
NOTES ON CURRENT USERS
•Used mainly in the Oil and Gas Sector

•With exception of Kaduna Refinery, use Localized to
Lagos Area and the Southeastern Zone of Nigeria
•The Popular Packages include HYSYS (and HYSIM),
CHEMCAD AND PROII
•Because oil and gas data are relatively well-developed,
no major problems were identified for the scope of
application. It was however observed that some of the
packages feature inaccurate definition of representatives
single component for petroleum fractions particularly in
the C6+ when dealing with LPG splitters.
•Minor “problems” include non-user-friendliness
POTENTIAL USERS OF PROCESS SIMULATION PACKAGES IN

NIGERIA AND AFRICA, AND IMPEDIMENTS FACING THEM
• Process troubleshooting old projects
• Development of new Processes
• Teaching and Research / Development
4
POTENTIAL USERS FOR PROCESS TROUBLESHOOTING
S/N NAME OF COMPANY LOCATION PRODUCT
1. Fertilizers and Chemicals Ltd. Kaduna Bulk blended NPK Fertilizer
2. National Fertilizer Company of Port-Harcourt Urea Fertilizer

Nigeria
3. Fertilizer Processing Company Kano Blending of fertilizer
Ltd.
4. Morris Nigeria Limited Minna Bulk blended NPK Fertilizers
5. Swiss-Nigeria Chemical Co. Otta Insecticides, Herbicides, Chemicals
Ltd.
6. West African Fertilizer Co. Auchi Granulated Limestone
Ltd.
7. Federal Superphosphate Kaduna Superphosphate Fertilizer
Fertilizer Company
8. BTL Technical Limited Benin City Industrial detergent, Industrial
degrease
9. Industrial Project International Abeokuta Detergent powder
Ltd.
10. Nasco Household Products Ltd. Jos Detergent

11. Paterson Zochonis Ind. Ltd. Various locat. Detergents and Soap
12. Raduche and Company Nig. Enugu Soap, Powder, Bar soap
Ltd.
13. Rokana Industries Limited Owerri Baby-bath, Baby shampoo Soap, Air
freshener, Shoe polish
14. Niger Detergent Ind. Ltd. Bida Bar soap, Semi-laundry soap
15. Johnson Wax Nigeria Ltd. Lagos Insecticides, Air freshener,

Cosmetics, Toiletries
16. Mobil Oil Nigeria Plc Lagos Insecticides, Aerosols
17. Major & Co. Nig. Ltd. (former. Lagos Aerosols, Insecticides
Nig. Chem. Ser. Ltd.)
18. Prochem Limited Lagos Biocides, Preservatives, Sterilants,

Insecticides
19. Toky Chemical Mfg. Ltd. Lagos Liquid insecticides, Aerosol

insecticides, Antiseptic disinfectant
20. Dozern Nigeria Limited Okigwe Alkyd resin, Printing ink
5
21. Printing Colour Nigeria Ltd. Lagos Overprint varnishes, Water-based

Flexo Inks, Inks
22. Chemical Nigeria Limited Aba Synthetic resins for paint and Paper
lamination
23. Drury Industries Limited Agbara Sulphuric acid, Aluminium sulphate
24. Dueman Chemicals Limited Anambra Water-based colourants, Alkyd-

based colourants
25. Fumman Nigeria Limited Otta Degreasers, Cleaners, Agric inputs
26. Henkel Chemicals Nig. Ltd. Lagos Industrial adhesives, Industrial

detergent, Degreasers
27. Henbey Ind. Nigeria Ltd. Agbara Sodium silicate, Dyes, Pigments,
Alkaline and Neutral grade solid
flakes and liquids
28. Joints Chemicals Limited Minna Ethyl cyno aylate, Adhesives,
Sealants
29. Messrs Salami Orogho & Son Auchi Hydrated lime, Calcium carbonate,
Ltd. Quicklime, Marble dust
30. Nycil Limited Otta Resins, Additives, Solvent, Drum
reconditioning

31. Puruchem Ind. Limited Otta Polyvinyl Acetate, Textile chemicals,

Industrial adhesives
32. Sandox Nigeria Limited Lagos Dyes
33. Synpol Nigeria Limited Otta Alkyl resin, White spirit
34. Continental Ind. Gases Ltd. Lagos Industrial gases
35. GASF Nigeria Limited Lagos Industrial gases
36. Nigergas Limited Emene-Enugu Industrial gases
37. Vom Pharmaceutical Co. Ltd. Lagos Sulphuric acid, Calcium carbonate
38. Nigerian Yeast and Alcohol Mfg. Bacita Portable alcohol, Technical alcohol
Plc.
39. Akco International Limited Lagos Industrial cleaning agents, Silver
products, X-ray chemicals
40. A. J. Seward (A division of UAC Lagos Toiletries, Hair products, Deodorants,
Nig. Plc) Baby-care
6
41. Alchem Nigeria Limited Lagos Air freshener, blue, starch, bleach
42. A & T Chemical Ind. Limited Ijebu-Ode Glycerine, Toilet scouring powder,
Shaving powder, Deodorants, Nappy
43. Health Care Products Limited Lagos Baby-powder, Bbaby-lotions, Baby-oil,
Baby-jelly
44. Lever Brothers Nigeria Plc. Lagos Soaps, Toothpaste, Detergents
45. Tisco Industries Limited Akure Antiseptics, Germicides, Washing

liquids
46. Premier Paints Plc. Ife Wood finish, Emulsion paints, Gloss
paints
47. Automobile Chemical Ind. Nig. Lagos Auto-body filler, Putty, Auto-synthetic
Ltd and natural adhesives
48. Berger Paints Nig. Plc. Lagos Vehicle refinishes, Decorative coatings,
Industrial coatings
49. African Paints Nig. Limited Lagos Industrial decoratives, Paints, Wood
finishes, Adhesives, etc.
50. Allied paints Limited Lagos Paints, Wood finish

51. IPWA Plc. Lagos Decorative paints, Marine coatings

52. Niger Chemicals Limited Anambra Alkyl resins, Paint adhesives
53. Pal Pharmaceuticals Plc. Kano Chloroquine, Paracetamol, Mist.
Mag. Trisilicate
54. Farmex Limited Otta Pharmaceuticals
55. Haco (A division of John Holt Lagos Medicated infant care, Cosmetic
Plc.) and toiletries products
56. May & Baker Nigeria Plc. Lagos Anti-malaria, Analgesics, Anti-
bacteria, Anti-histamine
57. Pfizer Products Limited Lagos Pharmaceuticals and Animal health
drugs
58. Pharma-Deko Plc. Agbara Benylin, Anusol, Gelusil, Sloans,
Oraldene
59. Roche Nigeria Limited Lagos Analgesic, Premix for animals,
Fansider
60. Smithklime Beecham Nig. Plc. Lagos Macleans, Extravite, Lucozade,
Ribena,Phensic
7
61. Sterling Products Nig. Plc. Lagos Various drugs
62. Cadbury Nigeria Plc. Lagos Chocolate and Various food products
63. Vegfru Industries Maiduguri Tomatoe paste
64. Dani Foods (Nig.) Ltd. Sango-Ota Fruit juice
65. Gongola Fruit Processing Ind. Fruit juice
66. Foods & Oils Limited Ibadan Vegetable oils
67. Nigeria Oil Mills Limited Kano Vegetable oils
68. Vegetable Oils of Nigeria Lagos Vegetable oils

69. Nigerian Paper Mill Jebba Pulp
70. Oluwa Glass Company Ltd. Ondo Sheet glass
71. Delta Glass Plc. Delta Bottle jar, Table ware
72. Bendel Cement Coy. Ltd. Benin Cement
73. Cement Company of Northern Sokoto Portland cement

Nigeria

Notes on Potential Users for Troubleshooting
•Over 50% in Lagos Area with another 25%

in the Eastern Zone of Nigeria
•Most management staff interviewed is not
aware of the concept of Process Simulation
•A good number are not computer-literate
•Few who are aware of the concept of Process
Simulation observed that Process Simulation
Packages are rather expensive
•Many of the operation staff (including
university graduates – not chemical engineers-
is not aware of the concept of Process
Simulation)
•Most of those who know what Process
Simulation is all about have neither used it nor
seen one in operation before
8
POTENTIAL USERS FOR THE DEVELOPMENT OF NEW
PROCESS/ESTABLISHMENT OF NEW INDUSTRIES
The establishment of new industries should be closely tied with

local availability of raw materials. Nigeria is blessed with a wide
range of raw materials, which are mostly exported in the raw
form. Many investors are reluctant to invest in industrial projects
due to many factors. A relevant factor for the purpose of this
presentation is the limited number of proven engineering
companies engaged in engineering procurement, installation and
commissioning.

THE THIRTY SIX STATES OF NIGERIA AND THE CAPITAL
TERRITORY
9
NATURAL RAW MATERIALS OF THE THIRTY SIX STATES OF
NIGERIA AND THE CAPITAL TERRITORY
Abia State
Glass sand, limestone, salt, shale, ball clay, galena, granite, marble, lateritic sand,
bentonitic clay, phosphate, kaolin, pyrite, feldspar, bentonite, petroleum, lignite, gypsum,
sphalerite Cassava, maize, vegetable, palm products, livestock, cashew, rice, okra, rubber,
yam, cocoyam, cocoa, citrus, pineapple, and local pear, plantain.
Adamawa State
Granite, clay, gypsum, limestone, uranium, kaolin, coal, trona Sorghum, millet, benniseed,
potato, mango, water melon, onions, poultry, livestock, beans, coffee, tea, cocoa, cassava,
yam, sheanut, fish, vegetable, melon, cotton, cocoyam, soyabeans.

Akwa-Ibom State
Clay, glass sand, salt, Silica, coal, petroleum, natural gas, kaolin, limestone,
lignite Cassava, maize, oil palm, banana, rice, raffia palm, cocoyam, coconut,
timber, fish, rubber, cocoa, vegetables, ginger.
Anambra
Clay, iron ore, natural gas, petroleum, coal, bentonitic clay, sand stone,
kaolin, pyrite Maize, rice, pigeon pea (siofiao), yam, yam beans (odudu),
cassava, melon, oil palm, poultry, livestock, sweet potato, kola, castor oil seed,
plantain, banana, mango, citrus.
Bauchi
Kaolin, trona, gypsum, cassiterite, mica, clay, tantalite, galena, iron ore,
gemstone, sphalerites, silica, granite, baryte, columbite Maize, millet,
sorghum, cotton, cowpea, sugarcane, timber, gum arabic, poultry, livestock,
fish, rice, groundnut, tomatoes, wheat, sheanut, okra, mango.
10
Bayelsa
Salt, petroleum, natural gas, silica sand Fish, shrimps, oyster, cassava,
plantain, cocoyam, timber, raffia palm, cane wood, irvingia (ogbono), rice,
maize, palm produce, yam. sugar cane.
Benue
Bentonitic clay, crude salt, petroleum, limestone, glass sand, gemstone,
barytes, feldspar, marble, mica, silica sand, quartz, galena Yam, cassava,
sweet potato, sorghum, maize, rice, millet, plantain, banana, citrus, mango,
vegetable, soyabeans, groundnut, cotton, benniseed, timber.
Borno
Precious stone, iron ore, salt, nepheline, mangesite, uranium, feldspar,
granite, limestone, kaolin, gypsum, silica sand, quartz Groundnut, millet,
maize, cotton, livestock, rice, neem tree, tamarind, benniseed, ayo, sorghum,
acacia, pepper, wheat, cowpea, gum arabic, beans, tomato, cassava, cattle,
water melon, aya.

Cross River
Quartz, tourmaline, iron ore, coal, gold, petroleum, kaolin, tin-ore, granite,
muscovite, baryte, glass sand, limestone, manganese, mica, ilmenite, clay,
uranium, talc, galena, salt. Maize, oil palm, rubber, vegetables, benniseed,
melon, african oil bean, cattle, cassava, yam, fruits, spices, timber,
groundnut, rice, aphara, poultry, sweet potato.
Delta
Lignite, kaolin, lateritic clay, gravel, silica sand, natural gas, petroleum, ball
clay. Cassava, rice, palm produce, timber, cocoa, citrus, coconut, water yam,
rubber, kolanut, pear, banana, maize, yam, cashew, plantain, poultry, sugar
cane, fish, pineapple.
Ebonyi
Lead/ zinc, salt, limestone, ball clay, refactory clay, gypsum, granite Maize,
rice, beans, yam, sweet potato, palm produce , banana, mango, cassava,
melon, plantain, orange, cocoyam, fish, citrus, vegetables, pumpkin, cocoa,
groudnut, ogbono, okro, pepper, pear, tomatoe.
11
Edo
Charnokite, copper, gold, marble, granite, gypsum, petroleum, diorite,
lignite, limestone, ceramic clay, Banana, cassava, maize, palm produce,
pineapple, plantain, rubber, timber, cotton, rice, groundnut, tobacco, cocoa,
sugar cane, citrus, etc.
Ekiti
Clay, charnockite, quartzite, lignite, limestone, granite, gemstone, bauxite,
cassiterite, columbite, tantalite, feldspar, kaolin, Cocoa, palm produce, maize,
cassava, plantain, banana, timber, kolanut, yam, cocoyam, rice.
Enugu
Lateritic clay, crude oil, kaolinitic clay, ball clay, iron-ore, glass sand,
petroleum, gypsum, coal, silica sand, ceramic clay, Rice, yam, maize, cassava,
potato, kolanut, cowpea, pigeon-pea, melon, cashew, cocoyam, castor seed,
palm produce, timber, plantain, banana, mango, fish, poultry, castor seed,
sugar cane, black beans, pumpkin.

FCT
Kaolin, limestone, granite, marble, feldspar, mica, dolomite, clay, sand, talc,
Maize, sorghum, rice, millet, groundnut, soyabeans, cowpea, benniseed, yam,
cassava, potato, sugar cane, banana, poultry, cattle, vegetables, guava,
mango, pawpaw, palm produce, tomato, castor seed, okra, garden egg.
Gombe
Graphite, kaolin, limestone, silica sand, uranium, coal, halites, clay, gypsum,
diatomite, granite, Sugar cane, gum arabic, sorghum, millet, maize, cowpea,
groundnut, cotton, vegetables, rice, wheat, ginger, fish.
Imo
Crude oil, shale, natural gas, kaolin, laterite, sand, limestone, salt, marble,
gypsum, clay, Cassava, palm produce, citrus, groundnut, thaumatococcus
danielli, yam, rubber, livestock, vegetables, fruits.
12
Jigawa
Glass sand, granite, laterite clay, silica, kaolin, iron ore, quartz, potash, talc, limestone,
Sorghum, millet, cowpea, Acacia nilotica, wheat, gum arabic, soyabean, maize, mango,
rice, groundnut, sugar cane, benniseed, beans, melon, cotton, vegetable, pepper, neem
tree, cashew, livestock, sweet potato.
Kaduna
Muscovite, granite, gold, manganese, clay, graphite, sand, zircon, kyanite, tin ore,
ilmenite, gemstone, columbite, Sorghum, maize, rice, millet, soya bean, groundnut,
cowpea, mango, cashew, cotton, kenaf, sugar cane, livestock, yam, okra, pumpkin,
benniseed, locust bean, cassava, sheanut, potato.
Kano
Clays, laterite, cassiterite, columbite, ilmenite, galena, pyrochlorite, kaolin, gemstone,
silica sand, tin ore, monazite,wolframite, thorium, granite, rhyolite, kaolin, beryl,
amethyst, gold, Sorghum, millet, benniseed, kenaf, cassava, groundnut, cowpea, wheat,
livestock, poultry, pepper, fruits, vegetables, cowpea, garlic, cotton, sheanut, rice,
sunflower, onion, soyabean, maize, sugar cane.

Katsina
Gold, manganese, lateritic clay, feldspar, black tourmaline, amethyst, quartz,
kaolin, mica, gypsum, silimanite, clay, granite sand, uranium, asbestors,
tourmaline, serpentinite (chrysolite asbestors), chromite, ilmenite &
diamond, graphite, iron-ore, potash, silica sand,Sorghum, millet, maize,
cocoyam, groundnut, pepper, sweet potato, rice, fruits, vegetables, wheat,
sugar cane, sheanut, onion, cowpea, Acacia , neem tree, cotton, mango, locust
bean (dadawa), livestock.
Kebbi
Salt, iron-ore , gold, feldspar, limestone, quartz, bauxitic clay, manganese,
kaolin, mica, Maize, beans, mango, millet, sorghum, rice, fruits, vegetables,
wheat, onions, sugar cane, acacia , gum arabic.
Kogi
Clay, iron-ore, gemstone, marble, limestone, feldspar, dolomite, phosphate,
mica, cassiterite, Cassava, yam, maize, rice, sorghum, soyabeans, benniseed,
cashew.
13
Kwara
Clay, kaolin, silica sand, quartz dolomite, marble, feldspar, gold, tantalite,
cassiterite, Cocoa, palm kernel, cashew, castor, kenaf, millet, cassava,
tobacco, melon, soyabeans, sweet potato, rice, yam, sheanut, sorghum, coffee,
neem tree, sugarcane, livestock, cashew nut, potato, cotton, maize, fruits,
tobacco, citrus, kolanut, banana, plantain, cotton seed, guava, locust bean.
Lagos
Silica sand, bitumen, sharp sand, gravel, petroleum, laterite., Maize, cassava,
neem tree, vegetables, oil palm, plantain, livestock, sugarcane, rabbitery,
piggery, cashewnut, rice, coconut, timber, fish, cowpea, rubber.
Nassarawa
Cassiterite, gemstone, amethyst, berly, chrysolite, emerald, garnet, sapphire,
topaz, barytes, galena, salt, monazite, zircon, glass sand, coal, Maize,
groundnut, yam, guinea corn, millet, cassava, rice, cotton.

Niger
Ball clay, kaolin, limestone, granite, glass sand, iron ore, red clay, feldspar,
gold, graphite, kyanite, silica sand, quartzite, asbestos, marble, talc, Millet,
rice, maize, guinea corn, melon, sheanut, sugarcane, groundnut, cowpea,
cassava, mango, sorghum, palm produce.
Ogun
Kaolin, feldspar, silica sand, mica, granite, clay, phosphate, gypsum,
limestone, quartz, tar sand, Maize, cocoyam, bamboo, cashew, sugarcane,
poultry, fish, cocoa, obeche, yam, plantain, timber, cowpea, fruits, palm
produce, soyabean coffee, livestock, shrimps, teak, gmelina, rice, banana.
Ondo
Marble, gold, gemstone, clay, diorite, lignite,Cocoa, maize, cocoyam,
plantain, livestock, kolanut, coffee, coconut, vegetables, yam, timber, banana,
groundnut, rice, cotton, fruits.
14
Osun
Clay, granite , talc, dolomite, ilmenite, feldspar, quartz, limestone,
mica, clay, Cassava, plantain, cocoyam, vegetables, livestock, cotton, fruits, bread
fruits, paw-paw, rice, potato, sugarcane, maize, kolanut, fruits, timber, plantain,
groundnut, palm produce, orange, pineapple, rubber, millet, cattle.
Oyo
Clay, feldspar, granite, ilmenite, iron ore, kaolin, quartz, talc, marble, dolomite,
tourmaline, aquamarine, amethyst, cocoa, cassava, coffee, kolanut, timber, orange,
maize, cocoyam, sugar cane, palm produce, plantain, banana, cattle, citrus, date palm,
yam, vegetable, tomato, tobacco, fruits, cotton, melon, millet, sheanut, sorghum,
pineapple, pawpaw, cashew, mango, fish, dyes.
Plateau
Monazite, columbite, feldspar, clay, cassiterite, gemstone, kaolin, dolomite, mica,
zircon, marble, ilmenite, barytes, quartz, talc,galena, Guinea corn, millet, fruits, maize,
irish potato, cotton, groundnut, acha, sorghum, wheat, tomatoes, beans, benniseed,
cassava, rice, yam, gardeen egg, ginger, apple, lettuce.

Rivers
Petroleum, silica sand, clay, Coconut, ginger, fish, cassava, cashew, guava,
pineapple, plantain, banana, rubber, oil palm, maize.
Sokoto
Gold, gypsum, phosphate, kaolin, limestone, silica sand, Maize, millet, fish,
sugar cane, sweet potato, cattle, goat, sheep, vegetables, wheat, cowpea,
sorghum, gum arabic, kenaf.
Taraba
Graphite, iron-ore, barytes, salt, galena , marble, muscovite, glassy quartz,
fluorspar, garnet, tourmaline, sapphire, zircon, tantalite, columbite,
cassiterite, galena, gypsum, limestone, laterite, brine (salt solution), calcite,
bauxite, magnetite, pyrite, salt (evaporates), lead/zinc ore, Sorghum, maize,
millet, rice, dairy, groundnut, yam, cowpea, cassava, livestock, palm produce,
coffee, tea, cocoyam, timber, fruits, benniseeds, sugar cane, sweet potato.
15
Yobe
Salt, trona, diatomite, clay, gypsum, kaolin, silica sand, limestone, epsomite,
iron ore, trona, shale, uranium , granite, bentonitic clay, Sorghum, millet,
maize, groundnut, cowpea, cattle, fish, sheep, goat, wheat, fruits, vegetables,
rice, gum-arabic, tamarind.
Zamfara
Gold, alluvial gold, granite, chmoite, chmockite, clay, feldspar, spring water,
Sorghum, maize, millet, beans, mango, rice, cotton, spices, cassava, fish,
poultry, cattle, sheep, goat, camel, gum-arabic, bagaruwa,cowpea, wheat,
potato, tomato.

Notes on Natural Resources in Nigeria
•The natural resources are spread all over the

country with the Southern part being rich in
agricultural resources, while the Northern
part having a lot of mineral resources. Both
are prospective input for new industries.
16
Industrialization through the Development of Natural Resources in Nigeria:
Efforts, Prospects and Problems
•A number of Policy Measures put in place over the years.

•The Raw Materials Research and Development Council was established to promote
industrialization through the development of Nigerian Natural resources.
•RMRDC’s programme include:

•Survey of National Resources, R & D
Projects, Process and Equipment Design
and Development, Establishment of Pilot
Plants, Joint Venture Promotions, etc.
•Projects executed using manpower from
Research Institutes, Universities and
Polytechnics.

Some of the Projects being Promoted by RMRDC
. PROJECT TITLE RAW MATERIALS

•1 Castor Oil Process Plant Castor Seeds
•2. Glazier Putty Plant Rubber seed oil fillers, etc.
•3. Production of Non–odorous Solvent Plant Kerosene
•4. Benniseed Processing Pilot Plant Benniseed
•5. Protein Sweetener (Thaumatococcus danielli)
•6. Industrial Grade Kaolin Processing Plant Raw Kaolin (Ore)
•7. Talc Processing Plant Raw talc
•8. Integrated Groundnut Oil Milling Plant Groundnut
•9. Soda Ash Processing Plant Soda ash
•10. Hydrated Lime Limestone, Dolomite, Calcite
•11. Dye Stuff Production Plant Sulphuric acic, Hydrochloric, etc .
•12. Sorghum Malting Production Plant Sorghum grains
•13. Soya Means and Oil Production Plant Soya beans
•14. Pharmaceutical Grade Kaolin Plant Kaolin
•15. Cocoa Processing Plant Cocoa beans
17
Notes on Projects being Promoted by RMRDC
•None of the Engineering Teams employed

Process Simulation in the design, the
development or the operation of the plants.
•Most implemented the projects through
reverse engineering.
•Many are not operating optimally.

Potential Users of Process Simulation Packages :Tertiary Institutions and
Research Institutes
A. CHEMICAL ENGINEERING DEPARTMENTS
•University of Lagos
•University of Port Harcourt
•University of Benin
•Enugu State University of Technology
•Federal University of Technology, Minna
•University of Uyo
•Federal University of Technology, Yola
•Ladoke Akintola University of Technology, Ogbomoso
•Obefemi Awolowo University Ile-Ife
•Ahmadu Bello University, Zaria
•Federal University of Technology, Owerri
•Lagos State University
•Rivers State University of Science and Technology, Port Harcourt
•Petroleum Training Institute, Warri
•Kaduna Polytechnic, Kaduna
•Institute of Management and Technology, Enugu
•Lagos State Polytechnic
18
Potential Users of Process Simulation Packages:

Tertiary Institutions and Research Institutes
FOOD SCIENCE AND TECHNOLOGY DEPARTMENTS
• Obafemi Awolowo University, Ile-Ife • Federal Polytechnic, Ilaro

• Federal University of Technology, Yola • Yaba College of Technology
• Federal University of Technology, Owerri • Kaduna Polytechnic
• Federal University of Agriculture, Makurdi • Federal Polytechnic Nekede Owerri
• Ladoke Akintola University of Technology • Akwa-Ibom State Polytechnic Ikot Osurua
• University of Agriculture, Abeokuta • Institute of Management and Technology, Enugu
• University of Ibadan • Osun State Polytechnic, Iree
• University of Technology, Akure • Lagos State Polytechnic, Isolo
• University of Uyo • Ogun State Polytechnic, Abeokuta
• University of Maiduguri • Ondo State Polytechnic, Owo
• University of Nigeria, Nsukka • Our Saviour Institute of Agriculture Science and
• Enugu State University of Technology Technology, Enugu
• River State University of Science and

Technology
• University of Agriculture, Umudike
Potential Users of Process Simulation Packages:

Tertiary Institutions and Research Institutes
METALLURGICAL ENGINEERING PETROLEUM ENGINEERING

• Federal University of Technology, Owerri • University of Benin, Edo State
• Federal University of Technology, Akure • University of Ibadan, Oyo State
• University of Lagos • University of Port- Harcourt, Rivers State
• Obafemi Awolowo University Ile-Ife • Federal University of Technology, Owerri
• Ahmadu Bello University, Zaria • Rivers State University of Science and
• Enugu State University Science and Technology
Technology • University of Uyo
• Nnamdi Azikwe University • Petroleum Training Institute, Warri
• Idah Polytechnics
• Petroleum Training Institute, Warri GOVERNMENT RESEARCH INSTITUTES
• Kogi State Polytechnic, Lokoja • Federal Institute of Industrial Research, Lagos
• The Polytechnic, Birnin Kebbi • Project Development Institute, Enugu
• Rivers State Polytechnic Bori • National Research Institute for Chemical

Technology, Zaria
• Pharmaceuticals Research Institute, Abuja
19
Notes on Tertiary Institutions and Research Institutes as

Potential Users of Process Simulation Packages
In many institutions, models have been developed for single units such as
distillation units, heat exchangers, absorption columns and fluidized beds. In
very few cases the models have been applied to real-life projects (mainly the
refineries).
The limited use of Process Simulation Packages is mainly due to:
•The cost of these packages;
•The lack of demand from employers of graduates of these institution for
working knowledge of Process Simulation;
•The Raw Materials Research and Development Council runs a project on
capacity-building in support of process and equipment design. The project,
being executed in collaboration with other government and private
organizations, does not feature the use of Process Simulation though it has been
discussed.
Recommendations
Educational Copies to be made

available free or at very low cost to
relevant Research Organizations and
Academic Institutions.
The training programme to be
implemented in Nigeria.
Promotional Copies to be made
accessible to Nigerian Engineers.
The Raw Materials Research and
Development Council should be
willing to coordinate the programme
in Nigeria.
20
Ecuador: an Overview on Process Simulation

_____________________________________________________
Prepared by:
José Manuel Jalil
(Elazando Ciencia y Tecnología, Ecuador)
3.6 Ecuador: an Overview on Process Simulation
by José Manuel Jalil
Introduction
The Republic of Ecuador is located in the North-West of South American

Continent, it is surrounded by Colombia in the North-East, Peru in the South-East
and the Pacific Ocean in the West.
Ecuador has approximately 12.5 million people. The land area of 265.000
km2 is divided in four regions: the Coast, the Highlands, the East Part of the Country
and the Galapagos.
Quito is the political capital of Ecuador. It is situated in the Highlands

(altitude 2.800 meters) and it has 1.5 million inhabitants. The economical capital of
Ecuador is Guayaquil, in the Coastal Region. It is the biggest seaport of the country,
and it has around 2.8 million people.
The Official language is Spanish; most of the people are catholic.
Economical Activities
Ecuador produces oil (350,000 to 400,000 barrels per day). Around 180,000
barrels per day are processed and the remainder is exported: 90 per cent of light oil
(28 to 30 API) and 10 per cent of heavy oil (18 to 19 API). It is expected that the
oil will become more and more heavy in the next future.
Ecuador also produces bananas (the second export product), shrimp, flowers,
and chocolate.
The education standards in Ecuador are low, however there are a few high
schools and universities that still maintain a good education quality.
Industrialization
The industrialization in Ecuador is incipient. Economically speaking, the

crude oil refinement is the main and biggest industrial activity.
The most representative industrial activities are: food (vegetables, cocoa, fish
processing; elaborated and semi-elaborated products), pharmaceuticals (mainly
preparation under directions of the biggest pharmaceutical companies), ceramic,
cement, beverages (beer, soft drinks, fruit juices), paints (mixtures), metals (basic
transformation and metal carpentry), chemical industry (mainly basic transformation
of imported resins and plastics to be used as raw materials for finishing and another
industries), bakery and pastry.
The industrial activity in Ecuador is devoted to apply known formulas and

known process conditions, because there is lack of research activities in the industrial
field.
Environment
This is a completely new subject in the country. It started to be a concern in

the local and national Governments only ten years ago. Therefore, regulations,
standards and controls started only a few years ago. There is still a confrontation
between industrial companies and Government (local and national) trying to diminish
the controls and the limits based on the costs in the implementation phases.
Industry is still not conscious about the environment or about its importance
for the future. There are a few companies, particularly those who export their
products, which are starting to be concerned about this subject because their market
has started to oblige the fulfillment of certain conditions and requisites that are still
going to increase in the future.
At present, Municipalities and Government Agencies are beginning to adapt

the regulations of other countries and to accommodate them to the Ecuadorian
reality. That is what we call practice code.
Sustainability
As in the case of environment, sustainability is a word that Ecuador just

started to use. Its applicability is still at the very beginning and it has not reached the
point where people can understand its actual meaning. Its main relationship is with
the development. As ICS summarizes, “the sustainable development can very simply
be defined as a process in which one tries not to take more from nature than nature
can replenish. Sustainable development can be obtained without sacrificing the many
benefits that modern technology has brought”.
As mentioned above, Ecuadorian industries are mainly devoted to apply

formulas and to make mixtures, but unfortunately they are not devoted to research
for improving processes, they are not committed with the development of new
products and they are still not strongly committed with the environment and/or the
sustainability.
Furthermore, in the field of environment and/or sustainability, the industrial

companies follow exactly their management’s instructions or the plants
manufacturers suggestions. They do not make special studies for the actual problems
of their plants, assuming that the recommendations that they receive are the
“prescriptions” that they must apply.
Actual Situation of Process Simulation in Ecuador
The Role of the University
The industrial companies’ attitude leads the universities to give little or none
attention to the subject of process simulation. Process simulation is actually studied
very superficially and mentioned only as part of the syllabus in chemical engineering
faculties in Ecuador. This subject is still not properly considered, the developments
and the goals reached in this field are still not known enough.
Different chemical engineering faculties in Quito, Guayaquil and Cuenca have

been approached, but the standard reply was that they did not have enough
knowledge about process simulation and the software developments; they had heard
about the existence of programs, they had seen some programs working when visiting
universities in other countries (mainly in the USA), but they had never worked with
this type of programs. This means that the students are not familiar with this type of
tools when they leave the university.
At present there is just one university that has shown interest in process
simulation.
To improve the Ecuadorian situation, the following initiatives should be taken:
To develop the University interest in the use of process simulation as a design

tool taken as part of the syllabus, in order to optimize the processes, to design
the waste treatment plants with the actual industry data in Ecuador, and to
promote those designs among the industrial community;
To make studies with the actual process data and to demonstrate to the
industrial community the value of such a tool;
To analyze the use of different raw materials by simulating processes and
evaluating results;
To optimize processes by keeping in mind the environment.
The following steps should be done:
To involved some university teachers in this type of meetings and commit them
to start this project;
To invite the universities to commit in this project;
To donate or to sell at preferential prices to the universities the basic modules
of the program, so that this project can be started;
To evaluate the results: if these are not within certain parameters, the
universities should pay a difference for the modules and the program would
penalize them by not considering them for this type of projects in a certain
length of time. The evaluation should be focused on: 1) what kind of projects
has been developed; 2) which of those projects have been applied by the
industry; and 3) which results have been obtained:
- Did the industry obtain a benefit?
- Did the project solve the problem in the field?
- Were the capabilities of the module sufficient?
- Did the benefited industry show interest in the type of program?
- Is the university interested in this type of program?
- Did any other industry know about this program?
- Did any other industry show interest of being part of this program?
- Is this module applicable to other industries? Do they need a different
module?
- What are the university recommendations?
To apply process simulation in optimization of processes for developing
elaborate or semi-elaborate products by:
- Preparing a study of the common products of Ecuador;
- Evaluating the products that can be used to obtain commercial
elaborate and semi-elaborate products that can be exported;
- Defining the required processes for the elaboration or the semi-
elaboration of these products;
- Optimize these processes.
This kind of activity that could be done by the universities, in conjunction with
the Government pointing towards a development plan of the country.
Cost Estimation Methods
This application of process simulation has a great potential in cost estimation,

specially related to the environmental control/regulations. Municipalities are starting
to implement the regulations on discharges to the rivers and to the atmosphere. The
severity of fines has not been experienced yet in the industrial community, however,
once they start to fill this cost, there will be a very good potential for the use of
process simulation in optimizing processes to diminish discharges to both rivers and
atmosphere.
Thermodynamic Model Selection and Conceptual Design
Even if there are several experts in this field, the familiarity with the
applications in process simulation still needs to be strengthened. The professors
should be trained in all the approximations and assumptions that have to be made, so
that they would be able to develop their proper approach in the field. Unfortunately,
thermodynamic models are only a small part of the university programmes, while in
the industrial field they are almost unknown.
The universities in Ecuador have been up to now divorced from the industrial
sector. At present, this attitude is changing: the necessity of obtaining economical
resources from their activities is pushing the universities to address their activities to
sell services to the industries. This is still an opening stage, but it gives the idea that
this potential, if properly managed, can be used to promote the use of process
simulation.
Future Trends in the Development of Process Simulation
The products that are at present in the market are designed to be used by
developed countries. They respond to the dynamics of an industry that grows and
advances day by day. In developing countries, the industrial situation is totally
different. Industry makes little or no research; the products are the result of
technologies that have been bought from the developed countries and in some cases of
technologies that are no longer in use in those countries. Therefore, the trends of the
process simulation, being part of developed countries and their actual requirements,
will not be of a total coincidence with the requirements of this important tool in the
countries that are in the primary development stages.
Ecuador requires small modules of process simulation software that cover

basic operations and which are mainly addressed to the optimization of existing
processes in order to increase the production, to improve the product, to diminish the
costs, to reduce the contamination and to process or reprocess wastes and/or
discharges. These small modules could be also used in design, keeping in mind that
only a very small portion of the industry in developing countries could support such
activity and take the necessary time to get the results.
At present, the possibilities of application of complete process simulation

software packages in developing countries like Ecuador, could be the following:
The creation of consulting companies that could sell the services to the
industrial sector in developed countries. In Ecuador, the existing market does
not justify the acquisition of a complete package to sell the services inside the
country;
The development of processes for the local natural products. This possibility
requires mainly the impulse of a previous stage, which means the achievement
of data and detailed information on:
- Natural products that can be processed to obtain the elaborates and/or
the semi-elaborates with good potential markets;
- Primary data of proper processes to obtain these elaborates and/or
semi-elaborates;
- Possibilities of different processes to obtain the elaborates and/or the
semi-elaborates from the natural products;
- The optimization in design and dimension of equipment for processing
the natural products in developing countries.
Industrial organizations (e.g., Industry Chambers) could afford to buy the
process simulation software packages jointly (textiles, ceramic, beverages),
for the solution of common problems (pollution problems, control of gas
emissions, etc) and/or for the optimization and/or the development of new
processes.
Open Process Simulation Technology
The concept of “open process simulation technology” means the possibility of

modifying and introducing own models (for instance thermodynamic models). Even if
this new orientation in developing countries is a great opportunity to apply the
process simulation to any application and to have the opportunity of modifying and/or
creating the thermodynamic models, it is also possible that the cost of process
simulation with this characteristics can put this tool absolutely out of the scope. The
cost is absolutely important for the universities, for the industrial sector and for the
production organizations in developing countries, due to the fact that the machinery
and the processes are almost always a closed concept.
Controllability Indexes
This is a quite new concept in Ecuador. The advantages of managing the

controllability indexes have not trespassed the stage of theory and academic
expositions yet. In the practical field, no results have been registered yet.
Process Simulation and Process Integration
Today, the universities and the industry in Ecuador cannot give an opinion in
this field as a consequence of not applying the concept of process simulation.
Process Simulation and Chain Management
Also for this subject the universities and the industry in Ecuador cannot give
an opinion as a consequence of not applying the concept of process simulation.
Modeling of Processes Containing Solids
As the country has a wide variety of natural resources, the implementation of

this type of process simulation could be an extraordinary opportunity to develop new
products. This tool should go initially to the universities to demonstrate its
advantages to the industrial system.
Modeling of Processes with Non-defined Components
This is the concept that Ecuador has been defending and asking for. This is
considered as the open architecture and it is exactly what the universities in
developing countries need. The questions are: what will be the cost of such a tool?
Will the industries and/or the universities be able to acquire programs of this type?
Process Simulation and Industrial Sustainable Development
It is a great opportunity that should be promoted as one of the best

advantages of the application of process simulation. Complementary, the promotion
should emphasize the process of the industrial wastes for single cases.
Considering the economical situation of developing countries, the best

approach could be the involvement of the industrial associations, the professionals’
associations (engineers, chemists, etc.) and the universities to get interested in this
type of tools.
Process Simulation and Internet
This could be applied once the country overcomes the initial stages.
Process Simulation for a Cleaner Industrial Production
As stated before, this is one of the best process simulation applications,

considering the fact that the cleaner industrial production is a consequence of the
process optimization (e.g., better raw material consumption, less use of energy, etc.).
Process Simulation for Reducing Maintenance Costs
This application is still unknown in Ecuador. Of course, it could be another

possibility of using the tool. It would be appreciated to know which are the
methodologies for obtaining the information for reducing maintenance costs.
Thermodynamic Models
These models must be simplified so that the user can easily understand the
application in his problems. In developing countries it is not easy for an engineer who
is still working on the basic problems to be involved in experimentation with
thermodynamic models, considering that normally the industries do not have a
research department and an operations department working separately.
ECUADOR
AN OVERVIEW ON
PROCESS SIMULATION
José Manuel Jalil
ECUADOR
• Generalities
– Borders on: Colombia, Peru and Pacific Ocean
– 12.5 million inhabitants
– Area: 265,000 km2
– Four regions: Coast, High Lands, East Part and
Galapagos
– Capital: Quito
• 2,800 m altitude
• 1.5 million people
1
– Economical capital: Guayaquil
• Located in the coast
• 2.8 million people
• The biggest sea port of the country
– Official language: Spanish
– Most people Catholic
• Economical activity
– Oil producer: 350,000 to 400,000 bbls/day
– Process 180.000 bbls/day
– Remainder exported
• Other products:
– Bananas (second in importance)
– Shrimp
– Flowers
– Chocolate
• Low quality education
• Industrialization
• Main industry: oil refining
• Some activities:
– Food: vegetable, cocoa, fish processing
2
– Pharmaceuticals: preparation only
– Ceramic
– Cement
– Beverages: beer, soft drinks, fruit juices
– Paints: mixing
– Metal: basic transformation and metal carpentry
– Chemical Industry: basic transformation of
imported resins and plastics
– Bakery
– Pastry
• Industry applies known formulas and

process conditions
• There is no important research
• Environment:
– New subject in our country
– Regulations, standards and controls just started
– Controversy between industrials and
Governments due to implementation costs
– Some industrials (exporters) started to consider
environmental aspects
3
– We expect this situation to improve soon
– Municipalities and Government are just
beginning with regulations
• Sustainability
– As in environment: just starting to be applied
– Ecuadorian industry low follows formulas: no
research, little development of new products
– There is no commitment to keep environment
– In the industry there is no conscience about the
future
ACTUAL SITUATION OF PROCESS

SIMUALTION IN ECUADOR
• The role of the University:

– Attitude of industry lead universities not to pay
attention to process simulation
– Studies: superficial
– Software: little or nothing
– Progress updating in this field: little or nothing
– They have heard, they have seen
4
– They have not used it as teaching tools
– There is just one university that has shown
interest:
• Wants to use as design tools and change in dimensions
• How we can improve this situation?
– Developing interest in the universities
• Design tool
• Part of syllabus to optimize processes
• Design waste treatment plants with actual data
• Promote those designs in the industrial community
– Making studies with actual process data
– Analyzing the use of different raw materials:

simulating process and evaluating results
– Using optimization of processes towards
environmental goals
• Steps:
– Get teachers involved in this type of meetings
– Commit them to apply the tool
– Commit universities with this project
– Get basic modules at preferential prices or
donated to universities
5
– Evaluate results:
• If results are not inside agreed parameters:
– University should pay the difference in costs or
pay the module
– ICS-UNIDO would not consider that University
for this type of programmes
•Evaluation should consider (e.g.):

– Projects developed or executed
– Amount of projects applied in industry
– Results obtained, benefits obtained by the industry,
problems solved in the industry
– Do the industries show interest in this type of software?
– Is the university interested or not in this type of
programmes?
– Are other industries aware of this programme?
– Have other industries shown interest in this programme?
– Is this module applicable to other industries?
– What are the recommendations of the university?
6
– Developing of new elaborates/semi-elaborates:
• Define products
• Define the process
• Optimize the process
– Contribute with these definitions in a
developing plan for the country
• Cost estimation
– Of great importance
– Mainly in environmental control
• Thermodynamic model selection and

conceptual design:
– In Ecuador serious problems
– Not familiar with this concept
– Teachers should have to practice
approximations and assumptions
– Thermodynamic models are not commonly
used in industry
– Universities are not in contact with industries
• This is changing (necessity of economical resources)
7
• Future trends in process simulation
– Present products: for developed countries
– Responds to a growing industry
– In developing countries:
• Little or no research in the industry
• Technology used in developing countries is often
the one no longer in use in developed countries
– It is designed to solve present problems in
developed countries
– Our countries require small modules

– Basic operations
– To optimize existing processes
• Increase production
• Improve the product
• Diminish costs
• Diminish contamination
• Process wastes
– Industry in developing countries can not wait
for results of research with process simulation
– Only chances of process simulation in
developing countries
8
– Creation of consulting companies to sell
services to developed countries
– Developing process for natural products of the
country
• Requires previous data collection :
– Natural products
– Primary data of proper processes
– Alternative processes
– Equipment’s design and dimensions optimization
– Organizations of industrials:
• Buy in groups
• Application in common problems: pollution
• Optimization of processes
• Open process simulation technology
– It means introduction of own models and

modification of existing: Thermodynamic
– Gives flexibility
– Could mean high costs
– Costs are important for universities, industry
and production organizations in developing
countries
– Machinery and process are still closed concepts
9
• Controllability indexes:
– New concept in our countries
– Only in theory and academic presentations
• Process simulation and process integration

– Situation of industry and universities does not
allow to give an opinion in this field
• Process simulation and chain management

– Situation of industry and universities does not
allow to give an opinion in this field
• Modeling of processes containing solids

– Extraordinary for developing new products
– Must start with universities
• Modeling of processes with non-defined

components
– Exactly what developing countries need
– Must start with universities
– Costs must be sensitive to universities
economical situation
10
• Process simulation and sustainable
development
– One of the greatest advantages of process
simulation
– Should be applied in waste treatment
– Get involved:
• Production organizations
• Professionals organizations
• Universities
• Process simulation and Internet

– Can only be applied once you implement the
first stage
• Process simulation for a cleaner production

– Consequence of optimization
– Better use of raw materials - less contamination
• Process simulation for reducing maintenance

costs
– Application unknown
• Thermodynamic models
– Models should be simplified
– Engineers in developing countries should be involved
in: operation, maintenance, purchasing, pollution, etc.
– Industries do not devote professionals for research
11
• Conclusions, for developing countries:
– Process simulation software must be in

modules
– Modules must allow connection among them
– Modules should start with basic operations
– Thermodynamic models should be simplified
– Cost of modules should be accessible
– Universities should have preferential prices or
be object of donations
– ICS-UNIDO could establish pilot programmes

with universities and evaluate results
– Get university teachers involved in training
– Get Government committed to work together with
universities in this field
– Get Government involved in actual development
plans together with universities
12
The Role of Process Simulation in Sustainable

Industrial Development
_____________________________________________________
Prepared by:
Rosele de Felippe Wittée Neetzow
(Centro Nacional de Tecnologías Limpas, SENAI/UNIDO/UNEP, Brazil)
3.7 The Role of Process Simulation in Sustainable Industrial
Development
by Rosele de Felippe Wittèe Neetzow
Abstract
The presentation reports and comments the results of a survey on process

simulation and sustainable development carried out in industries and universities in
Brazil. The results obtained indicate that, as there is no generic software to solve the
problems of all the companies and those who try to approach to a solution of this fact
loose a lot of flexibility to treat specific problems (besides they turn extremely
expensive for the smaller companies), it is necessary to create an atmosphere of
solution development by request, in other words, to develop simulators for each
company. To do so, it can be made use of the several existent computer tools, by
adapting them or by creating new solutions based on them.
CLEANER PRODUCTION- BRAZIL
THE ROLE OF PROCESS SIMULATION

IN SUSTAINABLE INDUSTRIAL
DEVELOPMENT
NATIONAL CLEANER PRODUCTION CENTRE OF BRAZIL

PORTO ALEGRE - RS
Chemical Engineer - Rosele Wittée Neetzow, Msc
SENAI
FIERGS
CNTL
Guiana
Venezuela Suriname
Guiana Francesa
Colômbia
Equador
Peru
Brasil
Bolívia
Par
a gu
ai
Av. Assis Brasil, 8450
Uruguai
PORTO ALEGRE - RS - BRAZIL
Argentina CEP 91140-000
Phone/Fax: (0055)(51)3364-4682
Chile
E-mail: ncpc@terra.com.br
www.rs
rs..senai
senai.br/
.br/cntl
cntl
SENAI
FIERGS
CNTL
1
SENAI
FIERGS
CNTL
Country:Brazil: Inhabitants: 169 million
Area: 8.511.996 km2
State: Rio Grande do Sul: Inhabitants: 10 million
Area: 282.000 km2
Capital: Porto Alegre: Inhabitants: 1,3 million
Area: 497 km2
SENAI
FIERGS
CNTL
2
PORTO ALEGRE - RS
SENAI
FIERGS
CNTL
AN INTERVIEW WITH
COMPANIES AND UNIVERSITIES
SENAI
FIERGS
CNTL
3
Inquired
COMPANIES: 10
UNIVERSITIES: 10
Responded
COMPANIES : 04
UNIVERSITIES : 04
SENAI
FIERGS
CNTL
Sectors
COMPANIES: pulp and paper (1)

petrochemical (3)
UNIVERSITIES: Federal University of RS (2),

Mauá Institute (1), Technological Research
Institute (1)
SENAI
FIERGS
CNTL
4
COMPANIES
....KNOWLEDGE AND USE
SENAI
FIERGS
CNTL
1. Does your company know any type of process simulation’s

software? Which is it?/Which are they?
YES: 100%
NO: -
* ASPEN, TANKS
* ASPEN PLUS- used by the corporative
* PRO II
SENAI
FIERGS
CNTL
5
2. Would your company have interest in getting to know
any type of process simulation’s software?
YES:75%
NO: 25%
* If applicable
SENAI
FIERGS
CNTL
3. In which kind of activities do you apply this type of

software?
Planning? Operation? Others?
* Process engineering
* Process
SENAI
FIERGS
CNTL
6
4. Does the software used by you also consider the
economic variable? If the answer is “Yes”, in which
way?
YES*:25%
NO: 50%
NO ANSWER:25%
* Using process optimization
SENAI
FIERGS
CNTL
5. Does your company know any type of process

simulation’s software which considers the
environmental variable ?
Which is it? / Which are they?
YES*:75%
NO: 25%
* TANKS
* Energy and flow material analysis and life-cycle analysis
SENAI
FIERGS
CNTL
7
6. Would your company have interest in getting to
know any type of process simulation’s software
which considers the environmental variable?
YES:75%
NO: 25%
SENAI
FIERGS
CNTL
7. In which kind of activities would you use this software?

Planning? Operation? Others?
* Environment
* Using strategic points in the optimization of production
processes, reduction of raw materials’ flow and energy
flow, minimizing pollutant emissons. Aiming at reducing
costs of production and increasing profits
* Process
SENAI
FIERGS
CNTL
8
...SUPPORT
SENAI
FIERGS
CNTL
8. Has your company already received a solicitation of

any internal department to support it in the choice
and acquisition of a process simulation’s software
which considers the environmental variable? Which
one was the indicated software?
YES*: 25%
NO: 75%
* We are developing a software to use the
purgative of the cooling tower’s
treatment system
* Softwares indicated by companies of the

environmental area with emphasis on the
cleaner technologies’ variable
SENAI
FIERGS
CNTL
9
...DEVELOPMENT
SENAI
FIERGS
CNTL
9. Has your company already requested support from any

external company (consulting company) or teaching
institution for the development of a process
simulation’s software? Which one was developed?
YES: 25%
NO: 75%
SENAI
FIERGS
CNTL
10
...APPLICATION
SENAI
FIERGS
CNTL
10. Do you think that the use of process simulation’s

software by companies related with the environmental
area adds economic and environmental benefits to the
companies?
YES*: 75%
NO: 25%
* As it is an instrument of environmental administration

and analysis of material and energy flows, which
considers the life-cycle of products and raw materials
* As far as the cost of the software is justifiable

SENAI
FIERGS
CNTL
11
11. Do you think that the companies are able to use this kind
of software by themselves?
YES:75%
NO: 25%
SENAI
FIERGS
CNTL
12. If the answer is “No”, how could we support them in

resolving this problem?
* Agreement with universities, consulting or training

insti-tutions for the specialization of the own staff
SENAI
FIERGS
CNTL
12
UNIVERSITIES
....KNOWLEDGE AND USE
SENAI
FIERGS
CNTL
1. Does your department know any type of process simulation’s

software? Which is it?/Which are they?
YES: 100%
NO: -
* HYSYS, MATLAB and internal programmes

* We know practically all process simulation’s softwares.
The software that we mainly use in the projects’ development
is HYSYS plant. Some of them are too specific for the area
of studies. Each case is carefully analyzed in what is of
interest for simulating
* ASPEN PLUS, HYSYS, gPROMS
* ASPEN PLUS, ASPEN DYNAMICS, ASPEN WATER, gPROMS,
HYSYS, ECOSIM PRO, ASCEND IV, GAMS, MATLAB
SENAI
FIERGS
CNTL
13
CLEANER PRODUCTION- BRAZIL 2. Are you used to apply this kind of software within your
graduation activities? Why?
YES:100%
NO:
* The students should learn how to use the current tools

* Yes, because the graduate should leave the school
knowing the application of these softwares. They are
tools of chemical engineering
* Yes, namely in the classes of process projecting
* Because I teach the discipline of process modeling,
simulation and optimization and I thus I try to
propitiate a contact of the students with the
commercial simulators
SENAI
FIERGS
CNTL
3. Are you used to apply this kind of software within your

master degree activities? Why?
YES: 50%
NO: 50%
* No
* Only a few times. The master degree activities usually
don’t request these tools
* I don’t give classes of projecting or simulation in PG.
* Yes, because my area of research is projecting, modeling,
simulation, control and optimization of processes and most
of the research projects make use of some type of
simulator, whether commercial or developed by our
research group
SENAI
FIERGS
CNTL
14
4. Does the software you use also consider the economic
variable? In which way?
YES:75%
NO: 25%
* No
* It is evident that it considers the economic variable.
In several ways, particularized for each calculation that
requests economic considerations. Nowadays, all good
softwares already possess incorporated dimensions and
executions of equipments associated with economical
considerations
* Yes, the ASPEN
* In most of the cases the user should formulate the
objective function to be optimized. In these cases the
economic variables are included in the formulation
SENAI
FIERGS
CNTL
5. Does your department know any type of process

simulation software which considers the environmental

variable? Which is it? / Which are they?
YES:50%
NO: 50%
* No
* In the software selection edited twice a year by the
chemical engineering journal, there are several
softwares which allow the execution of these evaluations.
* In the same way as already mentioned above, the
environmental variables are included in the objective
function by the user himself. In some simulators this is
done by the software itself as it is the case of ASPEN
Water
The first form leaves the problem more flexible
SENAI
FIERGS
CNTL
15
CLEANER PRODUCTION- BRAZIL 6. Are you used to apply this kind of software within your
graduation activities? Why?
YES:50%
NO: 50%
* No
* It depends on the case being studied
* No
* In the graduation there is no emphasis on specific
problems of cleaner technologies. The students are trained
to solve problems of optimization in a more generic way,
thus enabling them to solve such specific problems
SENAI
FIERGS
CNTL
7. Are you used to apply this type of software in your

master degree activities? Why?
YES:50%
NO: 50%
* No
* It depends on the case being studied
* No
* In the master degree we have a line of research in cleaner
technologies, the aim of which is the reuse of process
chains and the minimization of industrial waste. In this
case the softwares are used involving economic an
environmental variables
SENAI
FIERGS
CNTL
16
8. Does the software you use also consider the economic
CLEANER PRODUCTION- BRAZIL variable? In which way?
YES:50%
NO: 50%
* No
* If necessary, yes
* No
* By its inclusion into the objective function executed by
the user
SENAI
FIERGS
CNTL
...DEVELOPMENT
SENAI
FIERGS
CNTL
17
9. Has your department already received a solicitation
from any company requesting the development of a
process simulation software related to the
environmental area? Which one was the developed
software?
YES:25%
NO: 75%
* No
* No. If necessary we use already developed software or
we develop our own software
* No
* We have works being realized in the area of the
reduction of process water consumption, in the
optimization of units of inverse osmosis and
micro/ultra-filtration and in the maximization of the
lifetime of process oils
SENAI
FIERGS
CNTL
...SUPPORT
SENAI
FIERGS
CNTL
18
CLEANER PRODUCTION- BRAZIL 10. Has your department already received a solicitation from
any company asking for support in the choice and acquisition
of a process simulation’s software which considers the
environmental variable?
Which one was the indicated software?
YES:50%
NO: 50%
* No
* Yes. A software for analyzing the plume distribution in the
atmosphere
* No
* Support has already been given for the acquisition of
generic process simulation software
SENAI
FIERGS
CNTL
....TYPES OF COMPANIES
SENAI
FIERGS
CNTL
19
CLEANER PRODUCTION- BRAZIL 11. Which types of companies (sectors) ask your
department for supporting them in the acquisition and/or
application of softwares?
* Industries, offices of engineering
* Usually the production sectors of companies who are

worried about the adaptation to the present legislation
and/or implementation of ISO 14000
* No
* Companies of the petrochemical sector
SENAI
FIERGS
CNTL
12. Which other types of companies (sectors) do you think

could apply to this type of software?
* Government
* Any type of company/sector which is interested
* Chemical industries in general
* Pulp and paper industry, treatment of effluents,

painting, food, mining and some companies of the
metalmechanic sector
SENAI
FIERGS
CNTL
20
....APPLICATION
SENAI
FIERGS
CNTL
13. Do you think that the use of simulation software by

companies related with the environmental area would
result in increased economic and environmental benefits?
YES:75%
NO: 25%
* Yes
* Not necessarily
* YES
* YES
SENAI
FIERGS
CNTL
21
14. Do you think that the companies would be able to apply
the softwares by themselves?
YES:50%
NO: 50%
* NO
* YES
* YES
* NO. With the bigscale reduction of the companies’ number
of employees there is currently no time left inside the
companies to invest in this area, mainly because the time
which is necessary for learning and formulating the problem
is too extended for the horizons of the company
SENAI
FIERGS
CNTL
15. If the answer is “No”, how could we support

them in resolving this problem?
* In the training of their professionals
* Cooperation between companies and research institutions

is the right way to solve problems
SENAI
FIERGS
CNTL
22
Further comments:
As there does not exist a generic software to solve the
problems of all companies and those who try to
approach to a solution of this fact loose a lot of
flexibility to treat specific problems (besides they
turn extremely expensive for the smaller companies),
it is necessary to create an atmosphere of solution
development by request, in other words, to develop
simulators for each company. To do so, it can be made
use of the several existent computer tools, adapting
them or creating new solutions based on them.
SENAI
FIERGS
CNTL
Additional Information:
Although we have already been working with the

development of computer tools for some time, we
have formally started just this year to develop an
atmosphere for modeling and simulation processes.
As soon as this process will be concluded, we will be

able to solve the problems of the different types
of industries in a more uniformed way, still
maintaining the specific character of each case.
SENAI
FIERGS
CNTL
23
Industrial Users:
Development and Integration of Reactor Models in

Process Simulation
_____________________________________________________
Prepared by:
Marco Bistolfi
(EniTecnologie, Italy)
3.8 Development and Integration of Reactor Models in Process
Simulation
by Marco Bistolfi
Abstract
After a brief introduction on the application of process simulation in ENI

group, showing the applicability of process simulation in different fields and different
life-cycle of the process, the presentation focuses on the use of process simulation in
the research and development department, with particular attention to reactor
modeling for the strategic importance of integrating reactor modeling in process
simulation. This goal has to be reached since: 1) reactor modeling has been
performed in the past developing and using in-house computer models in a different
environment, 2) chemical reactors are normally simulated by commercial process
simulator with ideal models (yield, stoichiometric, CSTR, PF, etc.); and 3) the link
between reactor modeling and process simulation is not automatic.
The main advantages of this integration are: 1) simultaneous optimization of

reactor and process performances; 2) automatic management of process recycles to
the reactor; 3) intrinsic coherency between process and reactor operating variable;
and 4) definition and integration of the reactor and process control strategies.
Examples for trickle bad reactors, solid oxide fuel cells, a simplified furnace,
an absorber-adsorber model, and a slurry bubble column reactor are reported.
Development and Integration of
Reactor Models in Process Simulators
Marco Bistolfi, EniTecnologie
ICS-UNIDO EGM Trieste, 1/10/01 EniTecnologie

GROUP
Eni Group
Eni / Agip Division
Hydrocarbons Exploration
and Production
Snam EniTecnologie
Natural Gas Corporate Technology
Enifin
Agip Petroli Sofid
Refining & Marketing Eni Int. Holding
Finance
Snamprogetti
Enichem Engineering
Petrochemical
Saipem
Engineering & Services

GROUP
¾1
Process Simulation in
EniTecnologie
• 1985 - Development of an internal FORTRAN
simulation program on the mainframe
• 1990 - Acquisition of the first GUI commercial
process simulator (ASPEN/SP)
• 1995 - Adoption of a commercial Windows-based
process simulator (PRO/II)
• 1997 - Acquisition of another commercial dynamic
simulator (HYSYS)

GROUP
Research & Development
• Short but intensive periods of use

• Need for unconventional systems description
(chemical components, unit operations, calculations
methods, …)
• Integration with in-house developed models
• Needs for preliminary process economics evaluation

GROUP
¾2
Research & Development
Flowsheet Case studies
Optimization
Economics
Process
simulation
Laboratory Industrial Plant

Pilot plant
GROUP
Reactor Modeling &

Process Simulation
• Reactor modeling has been performed in the past
developing ad using in-house computer models in a
different environment
• Chemical reactors are normally simulated by
commercial process simulators with ideal models
(yield, stoichiometric, CSTR, PF, …)
• The link between reactor modeling and process
simulation is not automatic
GROUP
¾3
Reactor Modeling &
Process Simulation
Process Simulator Reactor Model
Property
Databank Property
Calculation
methods Databank
Unit
Operations Calculation
User
Interface methods

GROUP
Reactor Modeling &

Process Simulation
Process Simulator
User
Interface
Calculation
Property methods
Databank
Unit
Operations
Reactor Model

GROUP
¾4
Integration of Reactor Modeling
& Process Simulation
z Main Advantages
Simultaneous optimization of reactor and process
performances
Automatic management of process recycles to the reactor
Intrinsic coherency between process and reactor
operating variable
Definition and integration of the reactor and process
control strategies

GROUP

z With PRO/II
Use a sequence of PRO/II standard units (reactors, heat
exchangers, … ) to simulate the new reactor
Specify a set of FORTRAN instruction (kinetics, mass
transfer, fluid dynamics,) within a specific simulation.
Create a separate FORTRAN block to create a new
process unit, that can be used within any other process
simulation

GROUP
¾5
z With HYSYS:
Integrate the model within the program: the model
becomes one of the HYSYS unit operations as a DLL
and can be used directly in any simulation
Take advantage of HYSYS features: the program is
running in the background and could supply his objects
(databases, methods, units, …) to the model as a data
server

GROUP
Trickle-bed reactor
• Adiabatic layers trickle-bed reactor for a new

refinery process simulation
• The model has been integrated as an HYSYS unit
operation module
• The model perform chemical reaction and VLE
calculations at each step of integration
• A Runge-Kutta method is used for the numerical
solution of differential equations
GROUP
¾6
Trickle-bed reactor
Comparison between the two models
Time of Program Property VLE

development lines Databank methods
FORTRAN Some 5300 internal internal
Code months
HYSYS module 1 week 160 HYSYS HYSYS

GROUP
Solid Oxide Fuel Cell
• A 500 kw Solid Oxide Fuel Cell for distributed

cogeneration
• The model has been simulated with a sequence of
standard PRO/II units (reactors, heat exchangers).
• The results are comparable with literature date, in
terms of material and energy balances
• More rigorous approaches could be implemented

GROUP
¾7
Solid Oxide Fuel Cell
CH4
MIXERFUEL-OX
IN-REATT
CONV-METANO2
CONV-METANO
O2
OUT-OX S1
IN-OX
S2
SPLITTER
OX-H2-PARZ2
OX-H2-PARZ
RICIRCOLO1
SC
MIX2-OUT
AIR-O2
MIXER2
ARIAH OX-H2-COMPL
ESAUSTI
HOT
PRERISC
ARIA

GROUP
Simplified furnace
• A simplified furnace model for a new natural gas to
aromatics process has been developed
operation module
• Composition, temperature and pressure profiles
along the furnace tubes are calculated
• A Runge-Kutta method is used for the numerical
solution of differential equations
GROUP
¾8
Simplified furnace

GROUP
Simplified furnace

GROUP
¾9
Absorber/Adsorber
• A staged absorption column, equipped with active
carbon slurry layers, for micropollutants abatement
(dioxins, furan) from an industrial waste incinerator
• The adsorption kinetics have been introduced in the
PRO/II rigorous column model as FORTRAN
instruction; gas-liquid equilibrium is supposed
• Two different scales industrial plants have been
simulated
GROUP
Slurry bubble column reactor

• A quite rigorous slurry bubble column model for
heavy residues upgrading has been developed
operation module
• Gas plug-flow and liquid CSTR conditions are
supposed
• The HYSYS Oil Characterization Environment is
used for heavy residues
GROUP
¾10

GROUP

GROUP
¾11

GROUP
Future possible developments
• Development and integration of dynamic unit

operation models (HYSYS)
• Development and integration of new calculation
methods (i.e. thermodynamics)
• Numerical algorithms within the simulators to be
used by the users

GROUP
¾12
Industrial Users:
Process Simulation: a Historical Excursus from a

Chemical User’s Point of View
_____________________________________________________
Prepared by:
Pietro Delogu
(Caffaro S.p.A., Italy)
3.9 Process Simulation: a Historical Excursus from a Chemical User’s
Point of View
by Pietro Delogu
There is a special reason why process simulation may deserve a paramount

role in the industrial life. It can afford complete evidence of two facts:
The chemical engineers have to fully understand the logic of the processes;
The chemical companies have to appreciate the nature of the system of their
production activities.
For the process simulation activities it is not clear whether there is the need to
manage complex systems like chemical plants that promoted the development of the
simulation tools, or if more powerful computation tools brought to broaden the field
of vision, increasing more and more the number of elements at the same time taken
into account during the analysis of some systems. As a matter of fact, the “simulation
dominion” grew and diversified, keeping the core characteristic of all simulation
processes unchanged: that is the capability of binding together in a complex system
several simple components, each one following its own working law, so that their
cooperative behavior can be studied.
At the beginning, the process simulator was an aid to the working possibilities
of a process engineer. It was a collection of computation procedures, perhaps made
more precise and reliable with the use of solution algorithms more powerful than
those used in the hand working. The increased computation power freed the engineer
from the need to cope with the mathematics of his problem; it allowed the engineer to
focus on the physics only or, in a more general sense, on the logic of analysis of the
problem. Anyway, the simulation package was a sort of calculating machine, leaving
to the engineer all the degrees of freedom, and perhaps someone more than in the
past, overcoming the troubles of the executions of the computation procedures. Some
cultural conflicts between man and machine were generated only when the engineer
required the simulator acts following his previous problem solution logic, doing in
some way its machine’s job. But the simulator did not function as a substitute of the
experience of the process engineer or of his physics knowledge, or of the operating
principles of the unit operations, or of the process as a whole. This kind of experience
was the premise for the use of the simulator and several engineers, each one skilled in
specific operations, were called to give their contribution to the process analysis and
design of a process.
Improved computational algorithms allowed the extension of the process

simulators over four dimensions:
Available methods for the computation of physical properties of compounds

and mixtures;
Kind and complexity of the handled operations;
Number of operations concurrently simulated;
Optimization capabilities.
Moreover, the simulator is now able to reach a solution provided the input is
formally correct and included in the convergence dominion of the problem.
As a consequence of this improved reliability, the process engineer does not

need to know how the methods he uses work to perform the process calculations;
rather he has to state if they match the physical nature of his system, in order to
avoid the use of inaccurate or inapplicable methods. Second, he does not need a deep
knowledge of the working principles of the unit operations he is sizing, and he has
only to judge if the “virtual” solution obtained is a reliable representation of the
physical plant. Third, with the dimension of the process net also the degrees of
freedom increase and the question on how to saturate them arises. There are three
possible ways:
Using experience, optimizing reduced systems as standalone parts of the

plant. This is the more usual method. In this case what we really do is to
manage a lot of small nets, and we put them together only at the end of the
optimization process;
Relying to the powerful optimization algorithms available in the recent
simulation packages. In my experience this is an unreliable choice, and it is
not so popular among the engineers;
Developing some simplified net models, in order to study the cooperative
behavior of the system; then selecting and classifying the relevant variables.
These simplified models, useful for carrying out the so called conceptual
analysis, are today part of the commercial simulation packages and represent a sort
of interface between the process engineer and the package’s computation power. This
should be the way to obtain the best results.
In any case the increased dimensions of the simulation packages imply that
the user is more and more “an expert of the tool”. In this new condition, the process
engineer is the operator of the simulation package and this tool may be the
diaphragm between the designer and the reality he has to manage.
To avoid the risks of such a consequence, serious education and refresher

courses are needed. These courses should take into account not only the practice in
the material use of the simulation instruments, but also some suggestions on the best
way of use. A sequence through three steps could be useful:
Performing the analysis of the operating principles of a system, considering

the physical and thermodynamic constraints of the problem (the conceptual
analysis);
Analyzing of the system by using shortcut models and simplified
representation of the system;
Carrying out the rigorous simulation of the system in a narrow range around
the pre-optimized conditions.
In this procedure we have to find the way of checking the reliability of the
obtained results. This is the point to focus on. In the old way of designing an
operation, the first design is qualitative and it is produced starting from experiments
or observed behavior. Then we pass to more quantitative sizing, and we check the
first trial with the new one: the consistence of the last result is the check of the first
hypothesis.
When we use powerful simulation methods we do not need the first qualitative
approach in order to develop a design, but we need it in order to check the
consistency of our result.
A very simple example can be made on a robust procedure, using a batch

distillation problem design. In this case, the problem is the sizing of a column able to
separate the initial mixture in cuts of wanted compositions in a given time. The
designer has to calculate the size of the column, in terms of number of theoretical
stages, the diameter, the heat exchange requirements and so on. Moreover, as usual,
the designer has to state the operating conditions. In this case we are dealing with a
batch operation that is a sequence of operative conditions. The column size and the
operating procedure (the recipe) are two components of the problem strictly related:
only if we use them in a cooperative way, we can reach a right result and, between
the possible ones, the optimal result. In order to obtain this, the following steps have
to be followed:
To analyze the system and track down the separation strategy;

To check this strategy with some experimental data;
To choose a column size;
To evaluate the number and the compositions of the sloop cuts which minimize
the batch time, using short-cut models as subroutines of a minimization
algorithm;
To repeat the previous steps for increasing the column sizes (and the costs)
until the batch time matches with the required cycle time; and
To simulate rigorously the batch distillation cycle, considering a more realistic
representation of the physical column. In this way we can obtain an “almost-
optimal” solution.
However, a small problem like that can turn to a quite complex question. The
major reason resides in the discontinuous nature of the system. There is today a
discrepancy in the current use of simulation techniques for the continuous and the
batch processes. The reasons are numerous: 1) we have an economical reason: the
petrochemical plants are continuous plants, where also small process improvements
give big economic advantages, in terms of both plant and operating costs; no marvel
at the great efforts devoted to the simulation of this kind of plants; 2) the modeling
difficulties, because the solution of algebraic equation systems, which is the basis of
the continuous process computation algorithms, is computationally less demanding
than the integration of differential equation systems, basis of discontinuous process
simulation.
There is also the cultural reason, which makes the approach to the batch
process simulation more difficult and which is the most important issue for the
simulation methods user. It is related to the reading of the simulation results.
The simulation of a continuous process basically affords:
The sequence of operations and apparatuses which form the process and the
plant;
Their size;
The photography of the operating conditions we have to use in each part of the
plant: the flow rates and compositions for the process streams, the pressures,
the temperatures, etc., for the physical parameters.
The result is a sort of quantified flowsheet, which can be used for all kinds of
“a-posteriori” evaluation we want to do.
What kind of characteristics does the result of a batch process simulation

present? In order to simulate a batch plant we have to define:
The plant apparatuses’ sequence;

The batch recipe for each operation: it is a list of decisions, actions and values
of input variables that can be discrete or continuous function of time.
The simulation result looks not like a photo, but like a movie. This movie can
be frozen, at the end of simulation, in a stack of diagrams showing the changes of the
more relevant variables during the time, and on those diagrams some punctual
values, which deserve particular significance, can be chosen. For the process streams
they will be the final compositions and volumes of the various hold-ups; for the
utilities the total consumption and the peak values; for the physical parameters the
variation range. In any case, the summary of the simulation result will have much
lower information content than the really obtained one.
Another complication derives from the cooperative operations of different

apparatuses that can be operated in phase or out of phase. Also in this case, the
designer has to saturate a big number of degrees of freedom and an optimal design,
in a rigorous sense, is very complex. The process simulator can be used as a tool for
verifying a lot of working hypothesis generated by the engineer’s skills. The result is,
besides the heat and material balances, the cooperative scheduling of the various
plant operations.
Process simulation implies a basic change in the role of the process simulator
and this change is required just from the chemical industry that makes use of batch
processes.
If the process includes procedures, recipes and sequences of events, the
simulator is not only a design tool, but it becomes a process management tool. The
change is dramatic, because the process management is not only the job of the
process designer, but also of several other departments of the industrial organization.
People from production, logistic and commercial departments are interested in the
simulation and the simulator has to take into account their needs. So the new
simulation packages have to consider the plant operation as a part of an integrated
process, which binds together different activities of the company, taking into account
both the technical and the organizational activities of the plant. Shifting from the
process simulation to the manufacturing simulation process, a comparison can be
made between the list of requirements for a today batch process simulator and those
made twenty years ago for a continuous simulation package. At that time the
attention was completely focused on the computation methods and the abilities, today
the interests are focused on increasing the number of applications. And a new
application gives the possibility to use the same package in order to follow a new
project through the different development steps. The new package should be reliable
to describe the same object at different degrees of precision and using different levels
of input information. At this point this new tool takes on also the role of
documentation system of the company’s know-how, both for internal and external
users.
There are several reasons for developing the general documentation standards.
More and more the public authority is asking for information about the new
production. In Italy, we have about three hundred documents to be produced to
different bureaux in order to operate a new plant. The cGMP standards require full
documentation of both the technical basis of a new production and the current
operation of the plant. Such a big number of documents, each one giving information
on the same object from different points of view, can be better organized using a
managing tool as a guide. It could be the way to establish accepted standard
interfaces for the share of information.
Mainly, the pharmaceutical chemistry industry is interested in this process. A

lot of big and small industries are working in the supply chain, which goes from basic
simple compounds to more complex chemicals. The supply chain is quite long, and the
new regulations require the control of the product quality, not only by checking the
composition by analysis but also by certifying the production method. This
requirement derives from the fact that the analytical methods cannot quantify
impurities at low levels as these don’t have physiological effects and also because
analytical methods don’t see any accidental presence of unusual impurities. So, the
only real certainty on the product quality resides in the manufacturing process
control.
Several fine chemical industries are located in Asia, South America, as well
as in Europe and North America. The chemical products travel all over the world.
The goal of using common standards is more than an opportunity: it is a real need.
Conclusions
As concerns the strict process design, the new simulation packages cover
nearly all needs. The question is how to make an effective use of their big
computation power without loosing the complete comprehension and control of the
obtained results.
For the new field of “computer-aided management”, the simulation packages

in a traditional sense should be considered the core of more comprehensive
management tools; they should be made compatible with the different management
tools; better, in some cases they should be designed taking into account the new
environment where they will work.
The complexity of the new management packages requires a lot of interface

problems to be overcome. This means not only having package architecture able to
collect different needs, but also introducing the new management tools as a living
part of the companies. The software producers should specialize their products
according to the needs of each company.
Similar requirement of specialization arise from the need to accomplish with

the local regulations.
All these aspects are common to our industrial organizations and to those of
different countries. However, the diffusion of new approaches is always a hard matter
to deal with.
Good Practice Guidelines:
The Use of Computers in Chemical Engineering

_____________________________________________________
Prepared by:
Tony Perris
(Divocina, United Kingdom)
3.10 The Use of Computers in Chemical Engineering
by Tony Perris
Abstract
The computers are now indispensable in the design and the operation of a
process plant. The great benefits provided by today’s computers to undertake
extensive calculations bring along the need to recognize that:
If care is not taken, they can also deliver the wrong answers also at high
degrees of precision;
The detection of such errors becomes correspondingly more difficult as the
extent of computerized activity is growing and the programs complexity is
increasing.
Nevertheless, chemical engineers are subject to the provisions of the law and
it is their legal, professional and ethical responsibility to pay due attention to the
implications of the decisions they make, whether they are based on the results of
computer calculations or not.
This paper presents some good practice guidelines and suggestions for process
engineers using software in their design activities by:
Defining the problem;

Selecting the program and preparing the input data: fitness for purpose;
Checking the results: sources of errors and their potential consequences;
Sensitivity analysis and design margins.
The full guidelines document contains sections on issues relating to management,

model-building, software development and education/training and may be viewed or
downloaded free of charge from the CAPE-21 website: http://CAPE-21.ucl.org.uk.
Some Brief Guidelines to
Users of
Computer Aided Process Engineering
Tools
Tony Perris
Consultant
Scope
USERS of existing programs/models, such as

flow sheet simulators, to solve ENGINEERING
problems
Users’ Objectives:
Gain engineering insight & understanding
Identify key problem areas
Make good engineering decisions
Minimize mistakes
1
Some VERY IMPORTANT Principles:
• The program is an AID to you in making your
calculations and decisions: YOU must ensure that it is
“fit for purpose”
• YOU are responsible for any results you generate and

for any use which you make of them
• It is your PROFESSIONAL, ETHICAL & LEGAL

RESPONSIBILITY to take care and to exercise good
judgement
• In essence a program is no different to pencil & paper!
This all sounds a bit draconian/idealistic?
• To some extent, it is and we can never guarantee

perfection BUT it is truly amazing how many mistakes
we get away with: you would be wise to assume
• “All models are wrong (but some of them are useful)”

(George Box)
• All data is suspect!
• Your most useful ally in identifying problems and

assessing risk is
• Sensitivity Analysis
2
Some Very Basic Advice!
• Think very hard about your OBJECTIVES
(Your objective is NOT to develop a model, it is to solve an
engineering problem. Never lose sight of this!)
• KISS (Keep It Simple Stoopid!)
(Start EXTREMELY simple: this needs less data, is easier to get
going, provides a sound basis for anything more complex and may
even satisfy your objectives)
• Explore SENSITIVITIES
• Add detail SELECTIVELY
(ONLY where you NEED it and only a bit at a time: adding detail
means adding problems! Detailed models need more data, which
you often don’t have and have to guess anyway)
A Procedure?
• Define your problem
• Select the program
• Prepare and check the input (& then check it again)
• Run the program (i.e. solve the equations)
• Check the results
• Keep proper records
This is, of course, entirely obvious and, of course,

we always do it religiously, don’t we?!
Perfection may not be possible but it should be a target we

strive for. It is VITAL that we understand where we are
cutting corners and what risks we are taking
3
Define your ENGINEERING problem:
• Define your objectives and the decisions you need to
make
• Identify areas of uncertainty & their potential

consequences
• Plan your approach to identifying key sensitivities

and allocating design margins
To be sure that the program is fit for your purpose,

you must fully understand what that purpose is!
Select the program carefully

• Read the documentation (is it “professional”?)
• Understand the limitations & assumptions
• Has it been validated for this class of problem?
• Are you trained to use it?
• Beware over-complication
• Beware especially spreadsheets
4
Input data: KISS!
• Get the units of dimension right!
• Make sure the specifications are consistent and feasible!
• Does the program correctly understand your problem

definition? (check any data-reprint/summary very
carefully)
• Does it use any default values & are they suitable for
your problem?
• ESPECIALLY check the thermophysical property data

(and then check it again!)
• Old models & data for a new problem? Be careful!
Solving the equations

• Has the calculation converged (and check what
that actually means: converged doesn’t necessarily
mean right!)? Any sign of asymptotic behavior?
• Make sure you understand any error/warning

messages
• Problems?
• Check the input data again
• Is the combination of specifications physically

realistic?
• Could you use a simpler model to “get things moving

in the right direction”?
5
Checking the results
• Assess the results against your defined objectives:
• Do they make engineering sense?
• Are they within expected bounds?
• Are they within valid ranges of e.g. thermo?
• Can all “surprises” be explained in engineering terms?
• Check sensitivity of your results to input data,

assumptions, etc.
• Add detail where NECESSARY
Common Sources of Problems?

• Model/program does not apply to your problem
• Errors in input data, inappropriate defaults
• Over-complication: KISS!
• Units of measurement
• Convergence problems: ignoring error & warning

messages
• Applying models or data outside their range of validity
• Failure to consider transients
6
Thermophysical Properties
• Basic validity of model?
• Data from different sources (especially mixture data)?

• Is the data valid for YOUR mixture under YOUR conditions?
• Potential Azeotropes (real or imaginary!)?
• Extrapolation properties:
• Ranges of validity ( composition too)?
• Anywhere near any of the critical points?
• Transients?
• Convergence paths?
• Trace components can be important
• Sensitivity analysis
• “Pre-flight drill”!
Spreadsheets: very tempting but be careful!

• Hidden equations?
• Range checking?
• Hidden/implicit defaults?
• Thermophysical properties?
• Do you REALLY know what it does?
• Has it really been validated on YOUR kind of problem?
• Has it been properly documented?
7
Sensitivity Analysis
• “What if …?”
• Vary the input data ( and even the models)
• Explore the defaults
• Vary the assumptions
• Bound your region of confidence
• Explore combinations of uncertainties
• Identify key sensitivities & their engineering

consequences (efficiency vs. structure)
• Focus on what really matters (what has a
serious effect)
• Allocate design margins accordingly
Keeping records
• Maintain an audit trail:
• Input data
• Results
• Error/warning messages (and appropriate

explanations)
8
Good
Practice
Guidelines
Use of Computers in Chemical Engineering

Process Engineers using software in their design activities
Process Engineering Managers
Model-Building & Program Development
Education & Training
http://CAPE-21.ucl.org.uk
9
Software Vendors:
Recent Advances in Life-cycle Process Simulation

_____________________________________________________
Prepared by:
Filippo Zerbini
(AspenTech, Italy)
3.11 Recent Advances in Life-cycle Process Simulation
by Filippo Zerbini
Abstract
This presentation, representing a developer’s perspective, is highlighting the

last innovations introduced in the Aspen Engineering Suite (AES), but also gives the
advices on how to use integrated environments to achieve asset optimization, which is
fundamental for a good process design and for a sustainable industrial development.
Recent Advances in
Life-cycle Process Simulation
Eng. Filippo Zerbini
Senior Business Support Manager, Aspentech s.r.l.
EGM ICS C O N F E R E N C E
EGM ICS Conference
The information contained in this presentation is

property of Aspen Technology, Inc. (“AspenTech”),
and may not be used, copied, or reproduced in any
manner without the express written permission of
AspenTech. The information is provided for
discussion purposes only. AspenTech makes no
representation or warranty for the accuracy of the
information, and reserves the right to modify at any
time, in whole or in part, based upon AspenTech’s
needs or objectives.
Aspen Engineering Suite
Finance / Conceptual Process Detailed Construction / Operations /

Planning/R&D Design Engineering Engineering Start-up Asset Mgt
Aspen Analyzer-
ProjectAspen
Evaluation
IPE- Aspen
- Capital/Operation
IPM- Aspen IPS-
Costs
Aspen
andKbase-
Schedule
ICARUS 2000
Process Knowledge
Aspenand
Zyqad
Data Management
Aspen Properties
Physical- Aspen
Properties
OLI - DETHERM
Aspen Pinch -&Split
Synthesis - Water
Analysis Pinch-Water
Analysis
Aspen PEP Process Library
Simulation & Optimization
Vertical Applications
Batch Plus
Aspen
Equipment
Hetran
Sizing
- Aerotran
& Rating
-Teams Hetran-Aerotran
Rating
On-Line
What is Life-cycle Modeling?

Simplified, high- Detailed heat & Online
level models material balances optimization
Planning / Conceptual Process Detailed Construction Operations /

R&D Design Engineering Engineering Start-up Asset Mgt.
Dynamic models to Performance

Process feasibility
determine startup monitoring and
and alternatives
procedures troubleshooting
• Consistent model(s) that can extend across various
phases of a processes life
• Workflow that supports reuse of model

AES Workflow Integration Today
Design Programs
Aspen B-JAC
3rd Party
Conceptual Process Process Detailed

Design Modeling Design Engineering
Aspen Split Aspen Plus Aspen Zyqad SmartPlant
Suite
Aspen Pinch Aspen
Dynamics (Intergraph)
Aspen
Decision ACM
Cost Evaluation
ICARUS

Consistent Physical
Properties
– Easy access
– Available in required
tools
• Excel
• Custom models
• Data lookup
– Accessible
throughout life-cycle
Include Proprietary
Technology
– Aspen Custom
Modeler
– CAPE-OPEN
– Excel
– Fortran / C++

Distillation Analysis energy targets
(Aspen Plus & Aspen Split)
sequence Heat Recovery Design
Material Balance (Aspen Pinch)
(Aspen Plus)
Network initial sizes
compositions
Column Design Detailed HX Design

(Aspen Split) (Aspen Hetran)
reflux ratio/ # stages
HX config. cost
modification Detailed Simulation costs Costing
ideas
(Aspen Plus) (ICARUS) HX Mechanical Design
HMB / initial sizes (Aspen Teams)
Energy Analysis
fabrication
(Aspen Pinch)
R&D Design Engineering Engineering
Reboiler Start-up Asset Mgt.
Stage
Distortion
due to feed
Column Condenser
Move Feed
H
Analysis/Targeting
Reboiler
– Improve energy
T
Scope for
efficiency Reflux Modify Reflux
Condenser
– Reduce capital H
investment Reboiler Reboiler
T
Stage
Condition
– Facilitate Scope for
Preheat
Feed
Preheat Feed
debottlenecking Condenser
H
Condenser
H
Reboiler
T
Reboiler
Coming in Aspen Plus 11.1… Condenser

Side Condensing H
Condenser
Side Reboiling H
Hydraulic Analysis

Hydraulic max. load

Hydraulic Analysis
– Improve energy Hydraulic min. load Ideal min. flow
efficiency
Stage
– Facilitate
Scope for
debottlenecking improvement
Actual Load
Bottleneck
Coming in Aspen Plus 11.1… Vapor Flowrate

Capturing Process
Know-how
– Flowsheet calculator
• Excel
• In-line Fortran
– OLE automation / VB
– Open interfaces for

proprietary information
• Reuse custom models
developed in R&D

Analyze Process
Dynamics
– Controllability
– Safety studies
– Pressure relief studies
Integration with Detailed

Design Programs
– Heat Exchanger Programs
• Aspen B-JAC
• HTRI/HTFS
– 3rd Party programs
– CFD models (Fluent)
– Collaborative Engineering
Design applications
• Aspen Zyqad → SmartPlant

Determine Startup
Procedures
Connection to Plant
– Up-to-date data from
plant historian
• Calibration / Data
reconciliation
• Performance monitoring
• Online optimization

Deployment of
Process Knowledge
– Leverage
investment in
process models
– Simplified interface
– Secure Web access
– Role-based views
Offline Design = Online Optimization =

Sequential-modular (SM) Equation-oriented (EO)
z Ease of use z Specification flexibility
z Solution time less critical z Speed of solution critical
z Reliable initialization z Auto-initialization less critical
z Interpretable diagnostics z Diagnostics difficult to interpret
z Appeal to wide user community z Limited to expert users

Equation-oriented Aspen Plus
¾SM + EO in one environment!

Ease of use & reliable initialization of SM
z
+ Specification flexibility & execution speed of EO
New in Aspen Plus 11.0

Hybrid Environment
Sequential
Engineering Effort Required

– Solve hierarchies using Modular
different solution
strategies
Equation-Oriented
Hybrid SM& EO
Application Complexity

Summary
• Consistent models throughout process life-cycle
• Consistent physical properties
• Open environment
• Workflow integration
• Leveraging the knowledge captured in models
Integrated Process Modeling and Plant Asset
Optimization
• Why is so important and what are the implications on

the business side?
• How to sustain the development using the Plant
Asset Optimization in Engineering and Operating?
Capital Project Decisions: Existing situation

Business Need /
Opportunity Material /Equipment
Suppliers
Permitting /
Owners Regulatory
Authorities
Process
Technology Lawyers
Suppliers Decisions
Constructors
Financing
Entities
Engineers Procurers
Differences in:
•Format • Accessibility • Higher Costs
•Medium • Terminology • Longer Cycle Time
• Unfulfilled Expectations
Process Plant
Potential Benefits from IT Technologies for
Conventional Designer/Operating Company
Plant Assets (worldwide)
•Annual •Potential •Potential

Expenditure Savings (%) Savings ($)
•Capital •$300 Billion •Up to 30% •$90 Billion
Projects from best use
of design tools
•Asset •$250 Billion •Up to 20% •$50 Billion
Management & from best use
Maintenance of asset
information
A huge opportunity exists for those who improve the

plant Asset Optimization value chain
Value Proposition for Optimized Value Chain for

Conventional Designer/Operating Company
Percent reduction
Asset Information 40%
Management
for Operational Life of Asset
30%
Re-use of
Information
20%
Concurrent
Engineering
Design with 10%

Modern Information
Tools
0%
Total Project Project Cycle Asset Mgmt
Cost Time Life-cycle Cost*
* as percent of initial
project cost
Capital Cost Reduction Opportunity
Source Chemical Engineer 1996
Cost reduction opportunity

2%
30%
40%
15% 44% Total

Project
12% Cost
5%
2%
Concept Design Procurement Construction Commission
Front-End
How we can achieve Engineering Optimization ?
• Improved collaborative workflow and information

sharing
• Re-use of corporate knowledge / assets
• Based on open standards
• Accessible from anywhere, with common look
and feel
• Life-cycle usage of information
Engineering opportunity
• Integrating and automating the process design workflow,

using an Integrated Basic Engineering System
• Shortening the time for conceptual estimates, using a

Cost Evaluation and Scoping Tools
• Capturing company practices and know-how, using a

Knowledge Management System
Integrating the Engineering Work

Process

Operating Company
Collaborative Process Data Repository and Design Rule Base
Engineering Company
Process Licensor Subcontractors and Vendors

Integrating the Engineering Work Process

Synthesis Process Detailed

Tools Design Design
Collaborative Application Integration Environment

Collaborative Process Data Repository and Design Rule Base
Simulators Design Data Warehouse

Documents
Aspen Engineering Suite

Aspen Decision
Project
Analyzer-
Evaluation
ICARUS
- Capital/Operation
Process Evaluator
Costs- ICARUS
and Schedule
Project Manager
Aspen ICARUS Project Scheduler- ICARUS 2000 - Kbase
Process Knowledge
Aspenand
Zyqad
Data Management
Aspen Properties
Physical- Aspen
Properties
OLI - DETHERM
Aspen Pinch -&Split
Synthesis - Water
Analysis Pinch-Water
Analysis
Aspen PEP Process Library
Aspen Plus-Optimizer-Dynamics-Custom
Simulation & Optimization
Modeler-RateFrac-BatchFrac
Aspen WebModels
Polymers Plus VerticalAspen
Applications
ADSIM – Chromatography
Aspen FCC- CatRef- Hydrocracker- Hydrotreater- Traflow
Batch Plus
Aspen
Equipment
Hetran
Sizing
- Aerotran
& Rating
-Teams Hetran-Aerotran
Rating
Aspen
On-Line
Plus Online
Questions?
Software Vendors:
Introduction to Process Systems Enterprise Ltd. (PSE)

and General Process Modeling System (gPROMS)
_____________________________________________________
Prepared by:
Costas Pantelides
(Process Systems Enterprise Ltd., United Kingdom)
3.12 Introduction to Process Systems Enterprise Ltd. (PSE) and
General Process Modeling System (gPROMS)
by Costas Pantelides
Abstract
Process Systems Enterprise Ltd. is concerned with the provision of advanced

modeling technology to the process industries. Its flagship software product,
gPROMS (general PROcess Modeling System), provides unprecedented power for
building detailed models that describe both the physics and the chemistry of complex
process operations and their operating procedures. It also directly supports diverse
activities based on these detailed models, including steady-state and dynamic
simulation, steady-state and dynamic optimization, parameter estimation from
steady-state and dynamic experiments, and design of experiments. Moreover,
gPROMS’ open software architecture permits the incorporation of other software,
ranging from physical property packages to Computational Fluid Dynamics (CFD)
tools, within gPROMS models, as well as, conversely, the embedding of gPROMS
within other tools. The presentation will discuss the scope and significance of the
above-mentioned developments, providing a number of industrial applications.
Process Systems Enterprise Limited
Introduction to PSE & gPROMS
Professor Costas Pantelides

Technology Director
The model company
Process Systems Enterprise history

¾ 1,000 man-years R&D
Imperial College, London ¾ $60m investment
Centre for Process Systems ¾ industry collaboration
Engineering
1997 - PSE formed

founding
customers Dow,
DuPont, ICI, MCC
- acquires rights on current
& future technology
- “productises” software
develops services
- global clients in
Process industries U.S.A., Europe, Far
East Asia
PSE company overview
Independent company formed in 1997

academic founders
Imperial College, London
Based in London
global business – Europe, USA, Japan
Around 30 full-time + 10 part-time
high degree of expertise, experience
software development, project
management
PSE products
gPROMS®
Process modeling software
ModelEnterprise
Enterprise modeling software
ModelCare
Innovative modeling services
Customers
Industrial customers include
ABB Automation ICI
Alstom Inventa-Fischer
BASF Mitsubishi Chemical
Bayer Nippon Sanso
BOC Procter & Gamble
bp Shell Chemical
Dow Chemical Showa Denko
Du Pont UTC
FLS Automation
> 100 universities
Business Partners and Collaborations
ABB Automation
CD - Adapco INFOCHEM
Dash Associates Imperial College
Dynamation IPCOS
Fluent OLI
gPROMS
general Process Modeling

System
Model-centric process engineering
Product Design
Process Plant Design
Development
Models
Plant Control
Plant Operations
General-purpose process modelling tools
Process
Development Process Modeling Tool
Steady-state Steady-state
& Dynamic & Dynamic
Simulation Optimization
Process Plant
Plant
Control
Design Parameter Model
Estimation
Data
Reconciliation
Operator Plant Control

Plant Start-up
Training System Design
& Shut-down
gPROMS history
SPEEDUPTM (1979-1991)
gPROMS
gPROMS: a brief history
Project started in 1988

Significant development effort
> 200 man-years in research, software
development, applications up to 1997
Industrial evaluations started in 1992
Commercialization by PSE in 1997
Major industrial licenses
USA, Europe, Japan
> 100 academic licenses
Process modeling in the 21st century
Wider range of processes

petrochemicals
foods
pharmaceuticals
speciality chemicals
................

Wider range of unit operations
vapour/liquid processing
solids handling/particulate processes
rate-based separations
batch/semi-batch operations

High-fidelity process modeling
accuracy for optimality
accuracy for feasibility

High-fidelity process modeling
Increasing emphasis on product
modeling
drug delivery systems
fuel cells
batteries…
Product/process life-cycle modeling
Data analysis Model Model based Model based

and initial model validation Process design Process control
parameter simulation off-line off/on-line
estimation optimization optimization
Single evolving model basis
Process and Operating plant

product R&D
The gPROMS Advantage
Unprecedented modeling challenges

Spatially distributed operations
novel reactors
membrane separations
adsorptive & chromatographic separations
Particulate processes
crystallization & grinding
drying & calcination
Polymerisation processes
batch & continuous polymerization
gPROMS Example 1
Detailed Modeling of Exothermic

Packed Bed Reactor
Exothermic packed bed reactor
A A, B
Reactor Tube: Interior
∂ci ∂ ∂ 2 c ε Dr ∂ ∂ci
= − (uci ) + ε Dz 2i + (r ) + ν i rρ b
∂t ∂z ∂z r ∂r ∂r
Reactor Tube: Boundaries
∂ci ∂ci
− ε Dz = u (ci ,in − ci ) at z = 0 = 0 at z = L
∂z ∂z
∂ci
= 0 at r = 0 and r=R
∂r
Detailed prediction of reactor behavior
Temperature at reactor centre-line
gPROMS Example 2
Detailed Modeling of Crystallization

Processes
Evaporative crystallizer
From total weight of solid...

…to mean/variance of crystal sizes...
…to complete crystal size distribution

Increasing physical complexity…
Mean crystal size Crystal size
Weight of solid & standard deviation distribution
Increasing mathematical complexity…

Integro-Partial
Ordinary Differential
Differential
Differential Algebraic
Algebraic
Equations Equations
Equations
Modeling of operating procedures

Plant start-up/shut-down studies
Emergency handling procedures
Cleaning-in-place procedures
Sequence control and discrete logic
Major expansion in scope
Integrated batch/semi-continuous plants
Periodic separation and reaction/separation
processes
Chromatographic processes
................
gPROMS Example 3
Modeling and Simulation of

Rapid Pressure Swing Adsorption
(RPSA)
2-step periodic adsorption process
∂Ci ∂ (uCi ) ∂ 2 Ci ∂q
εt =− + Di − ρ b i , z ∈ (0, L) , i = 1,..., n
∂t ∂z ∂z 2 ∂t
Complex process model

Substantial discrete logic
Periodic steady-state operation
1: Pressurization 2: Depressurization
Simulate, Design, Optimize
Steady-state and dynamic optimization
Optimal design & operation of multiphase

batch/semi-batch reactors
Optimization of batch distillation columns
Optimal grade switching policies for
continuous polymerization reactors
Optimal tuning of PID controllers
Optimal drying policies
Dynamic optimization:
a strategic technology
>75% of all dynamic simulation

work is concerned with
optimizing
some aspect of dynamic process
behavior
gPROMS Example 4
Optimization of an Integrated
Batch Process
(Mitsubishi Chemical Corporation)
Dioctyl Phthalate (DOP) plant
Demister
Condenser
H2O waste
Separator Reflux drum
PA
2EH recovery
Preheater
Catalyst 2EH
Steam
Reactor
DOP plant: optimal control profiles

Feed Flowrate
Steam Supply
Time
Fresh 2EH Time

Fresh PA
Recovered 2EH
DOP plant: optimal condition profiles
Reactor Temperature
Composition
Time
Time
2EH
DOP
gPROMS Example 5
Optimal Grade Transitions in

Polymerization Reactors
(DOW Chemical)
The challenge: optimize grade transitions
Product 1
Density : 0.8929
? Product 2
Density : 0.8850
Melt Index : 1.33 Melt Index : 2.05
Tolerances :
• Density ± 0.0005
• Melt index ± 0.10
Optimal change-over policy

Minimum disruption to product quality
Model development & validation
Parameter estimation from steady-state

and dynamic experiments
Design of experiments for optimal

parameter precision
Parameter estimation
Key tool for model validation
From early process development…
… to real-time plant operation
Wide applicability
reaction kinetics
biological models
thermophysical properties, mass transfer, ….
Advanced features
multiple parameters
multiple steady-state & dynamic experiments
statistical significance
gPROMS Example 6
Estimation of Reaction Kinetics

from Semi-Batch Reactor
Experiments
Reaction kinetics
u1,u2 y1,  [ B ] 
y2 k1 K A  [ A] −
 K eq 
r1 = 
r1 r2 1 + K A [ A] + K B [ B ]
A B C
r3
k 2 K B [ B]
r2 =
D 1 + K A [ A] + K B [ B ]
• 4 batch reactor experiments k 3 K A [ A]

r3 =
1 + K A [ A] + K B [ B ]
• Measure [A], [B], [C], [D] over time
• Estimate ki0, Ei, i = 1, 2, 3 Ei
−
k i = k i0 e RT , i = 1,2,3
Parameter estimation results

Overlay of D in batch 2
exp ls heter con-rel-var con-var

0.0025
0.002
Concentration (mol/m3)
0.0015
0.001
0.0005
0
0 50 100 150 200 250 300 350 400 450 500
Time (s)
Parameter estimation - confidence
intervals
95%
Optimal design of experiments

Objective:
maximise information generated by
(dynamic) experiment
Multiple decision variables
initial conditions ?
profiles of time-varying controls ?
values of time-invariant controls ?
measurement times ?
Constraints on
control variables
laboratory equipment conditions
Fed-batch fermentation experiments
dilution
biomass
factor
concentration
dy1
= (rm − u1 ) y1 − θ4 y1 feed substrate
substrate dt concentration
concentration dy 2 − rm y1
= + u1 (u2 − y 2 ) u1,u2
y1, y2
dt θ3
θ1 y 2
rm =
θ2 + y 2
Monod
kinetics
aim: estimate kinetic parameters
Optimally designed experiment -

time-varying controls
0.3 simple experiment 40.0 simple experiment
Feed Substrate Concentration
35.0
0.2
30.0
Dilution Factor
0.2 25.0
(u2)
(u1)
20.0
0.1 15.0
10.0
0.1
5.0
0.0 0.0
0 5 10 15 20 25 30 35 40 45 0 5 10 15 20 25 30 35 40 45
Time [h] Time[h]
Information Content of the Simple Experiment (E-criterion): 6.41×10-6

Information Content of the Optimal Experiment (E-criterion): 1.43×10+1
state predictions
20.0 8.00
7.00 Y(1)
18.0 6.00
Concentration [g/L]
5.00
16.0 4.00
Concentration [g/L]
3.00
14.0 Y(2) 2.00 Y(2)

1.00
12.0 0.00
0.0 2.0 4.0 6.0 8.0 10.0 12.0
10.0 Time [h]
8.0 Y(1)
6.0
4.0
2.0
0.0
0.0 5.0 10.0 15.0 20.0 25.0 30.0 35.0 40.0 45.0
Time [h]

parameter sensitivities
500.0 S(1,1)
S(1,2)
400.0 S(1,3)
300.0 S(1,4)
S(2,1)
200.0
S(2,2)
100.0 S(2,3)
S(2,4)
S(i,j)
0.0
-100.0 0.0 5.0 10.0 15.0 20.0 25.0 30.0 35.0 40.0 45.0
-200.0
-300.0
-400.0
-500.0
Time [h]
The gPROMS v2 family
Common Concepts...
Common Technology...
Customized Delivery...
End Users
gPROMS Model Builder gPROMS Engineer gPROMS Model Publishers
gPROMS v2 Kernel
System Integrators
Open software architecture
Incorporate third-party software
components within gPROMS
Use “best-of-class” components for each
application
Incorporate gPROMS technology within
third-party applications
Make gPROMS available as a standard
engine for modeling, simulation and
optimization
gPROMS/CFD interfaces
Detailed multiscale modeling of interactions of fluid

mechanics with chemical reaction, mass transfer, phase
equilibrium…
Improved characterization of product quality
Significant economic incentives
Two distinct types of interface:
weakly coupled systems
strongly coupled systems
Detailed crystallization modeling
Interactions between the
Feed hydrodynamics and the
crystallization phenomena
nucleation
attrition
crystal growth
C
Strong dependence on
turbulent energy dissipation
rate
P Required detailed
characterization of crystal
size distribution
product quality prediction
Flow field in crystallizer
Velocity Field Near Top Streamlines

Reproduced with permission from Mitsubishi Chemical Corporation
Turbulent energy dissipation rate
Reproduced with permission from Mitsubishi Chemical Corporation
Multiscale crystallizer model

CFD model gPROMS model
velocity profile population balance
energy dissipation profile growth kinetics
nucleation/attrition kinetics
mass/heat transfer to crystal
CFD 1 mass/enthalpy balance of the zones net
8 7
.
6_1 6_2 6_3 6_4
CFD gPROMS: P
5_1 5_2 5_3 5_4
-mass fluxes between H4 4_1 4_2 4_3 4_4

zones H1
-zone volume H2 V 3_1 3_2 . 3_3 3_4
-zone energy H3
2_1 2_2 2_3 2_4
dissipation rate
L
CFD 2 1_1 1_2 1_3 1_4
gPROMS CFD:
-zone volume averaged
viscosity
Industrial Benefits
Accurate characterization of the product quality
excellent agreement with plant data
Software Vendors:
Hyprotech: Life-cycle Innovation

_____________________________________________________
Prepared by:
Josep Feliu
(Hyprotech Europe, Spain)
3.13 Hyprotech: Life-cycle Innovation
by Josep Anton Feliu
Abstract
Business and technology are consistently converting the processing plant into
a robot. A modern processing plant has sensors like a robot, it has nerve-like
communication lines, it has actuators, it has complicated logic and it has an
electronic brain. It does not move, probably because it still has not been proved this
to be a profitable processing activity.
Simulation companies are involved in constructing that part of the robotic

process known as the virtual plant. The virtual plant allows the real plant owner to
envision and experiment with the virtual model to save efforts, money, time, the
environment and lives for the real plant.
The virtual plant is located inside the virtual processing space that can be
divided into eight dimensions: industry, use, benefit, scope, phenomena, mode,
granularity and fidelity. The first challenge for a simulation company is the coverage
of the dimensionality space of the virtual-plant-modeling task.
No simulation company can hope to have both the expertise and the
investment funds necessary to cover the aspects of the modeling dimensionality in
minute detail. A more realistic approach is to make the modeling environment easy
and extensible enough to let the world help in virtual model construction.
How would a real plant approach a model development to revamp itself using
the eight dimensions of the virtual processing space? Examples will be shown for a
refinery and, with less detail, for chemical and oil & gas production industries.
The future in virtual modeling involves expanding axes on the

multidimensional representation. The work involves increasing online capabilities to
include wider optimizations, shadow models and performance monitoring
applications. This accompanies the need to allow maintenance of online models as the
process changes.
All these developments result from a commitment to make the virtual model
behave as the real plant does. They result in a commitment by the simulator company
to manage the information flow through the different levels of activities and fidelity.
The Vendor Point of View
ICS-UNIDO Expert Group Meeting
Trieste, 1-3 October 2001
Josep A. Feliu
1
Introduction
¾ The Processing Plant is a Robot
• Sensors, communication lines, actuators, complicated

logic and electronic brain are common parts of film
robot-stars and modern processing plants
• A robotic plant discerns production targets, gathers
information and delivers to the operators the means of
safely turning the business desires into reality in a
sustainable and environmentally friendly manner (R2D2)
© 2001 Hyprotech
Hyprotech is a member of the AEA Technology plc group of
Josep A. Feliu, EGM ICS-UNIDO, Trieste, 1-3 October 2001
Introduction
¾ Simulation Companies are involved in
constructing the “virtual plant”
¾ Virtual plants allow plant owner envision and

experiment with a virtual model to save effort,
money, time, the environment and lives for the real
plant
¾ Virtual plants can be used successfully in “what

if” scenarios to examine the entire process
life-cycle to achieve processing objectives
© 2001 Hyprotech
2
Virtual Plant Space
Use Benefit
Industry
Information Management Understanding
Refinery Environment
Chemical Design
Safety
Oil/Gas Operation Business agility
Power Investment Risk reduction
Waste reduction
Pipeline
Production increase
Other
Cost Savings
Use this slide for graphics
Unit Equipment
Investments
Plant Math Fit
Industry Mass balance Empirical Fit
Energy balance
Fundamental
Lumped
Scope Thermodynamics
Momentum balance Compartment
Fidelity
Offline
Time CFD
Diffusion Online
Reaction
Mode Granularity
Phenomena
Virtual Plant Space
Use Benefit
Industry
Industry
Refinery
Chemical
Chemical Design
Safety
Oil/Gas
Oil/Gas Operation Business agility
Power
Waste reduction
Pipeline
Pipeline
Production increase
Other
Other
Cost Savings
Use
Use
Unit
this
this slide
Equipmentslide for
for graphics
graphics
Investments
Plant Math Fit
Energy balance
Fundamental
Lumped
Fidelity
Offline
Time CFD
Diffusion Online
Reaction
Mode Granularity
Phenomena
3
Virtual Plant Space
Category Function
Use Information Data storage
Information Management Management Management of Change
Design Data purification
Design Conceptual
Investment Detailed
Operation Rating
Costing
Investment New plant
Revamp
Operation Control
Safety
Hardware DCS
Check-out Shutdown
Industry Use Benefit Troubleshooting
Refinery
Information Management
Design
Understanding
Environment Training
Chemical
Planning
Safety
Oil/Gas Operation Business Agility
Pipeline
Waste reduction
Production increase
Scheduling
Other

Unit Equipment
Cost Savings
Investments Optimization
Performance monitoring
Plant Math Fit
Energy balance Fundamental
Momentum balance
Offline
Lumped
Compartment
Fidelity Start-up/Shutdown
Time CFD
Diffusion Online
Reaction
Mode Granularity
Phenomena
Virtual Plant Space

Category Detail
Better Opportunity identification Benefit
investments Opportunity assessment Understanding
Cost savings Capital cost reduction
Environment
Operating costs
Safety
Increased Increased throughput
Business agility
Production Increased quality Risk reduction
Optimal slate of products
Waste reduction
Decreased Lower waste generation
waste Waste reuse Production increase
Waste conversion Cost Savings
Risk reduction Better contingency response Investments
Better trained personnel
Safety Fewer malfunctions in safe operation window
Use Benefit
Facilitation in hazardous operations analysis Industry
Enhanced probability of safe operation Refinery

Chemical Design
Environment
Safety
Oil/Gas Operation
Environmental Enhance chance of avoiding occurrence Power Investment
Business Agility
Risk reduction
Waste reduction
compliance Better response and impact minimization Pipeline
Other
Production increase
Community Decreased probability of events Use this slide for graphics

Unit Equipment
Cost Savings
Investments
Plant
good will Better communication Industry Mass balance
Math Fit
Empirical Fit
Fundamental
Energy balance
Process Training allows for sharing knowledge Scope Thermodynamics
Momentum balance Offline
Lumped
Compartment
Fidelity
understanding Understanding allows effective solutions Time
Diffusion Online
CFD
Granularity
Reaction
Mode
Phenomena
4
Virtual Plant Space
Category Detail
Better Opportunity identification Benefit
investments Opportunity assessment Understanding
Cost savings Capital cost reduction
Environment
Operating costs
Safety
Business agility
Waste reduction
Decreased Lower waste generation
waste Waste reuse Production increase
Waste conversion Cost Savings
Risk reduction Better contingency response Investments
Safety Fewer malfunctions in safe operation window Industry Use Benefit
Facilitation in hazardous operations analysis Refinery
Environment
Chemical Design
Enhanced probability of safe operation Oil/Gas Operation
Safety
Business Agility
Risk reduction
Environmental Enhance chance of avoiding occurrence Power
Pipeline
Investment
Waste reduction
compliance Better response and impact minimization Other

Production increase
Cost Savings
Community Decreased probability of events Plant
Unit Equipment
Investments
Math Fit
Energy balance
Empirical Fit
Fundamental
Lumped
Compartment
Fidelity
Time CFD
understanding Understanding allows effective solutions Diffusion
Reaction
Online
Granularity
Mode
Phenomena
Virtual Plant Space

Category Detail Benefit
Better Opportunity identification
Understanding
investments Opportunity assessment
Cost savings Capital cost reduction Environment
Operating costs Safety
Increased Increased throughput Business agility
Optimal slate of products Waste reduction
Decreased Lower waste generation Production increase
waste Waste reuse Cost Savings
Waste conversion Investments
Risk reduction Better contingency response
Understanding
Environment
Chemical Design
Safety
Business Agility
Environmental Enhance chance of avoiding occurrence Power Investment Risk reduction
Waste reduction
Pipeline
Production increase
Cost Savings
Unit Equipment
Investments
Plant
Math Fit
Empirical Fit
Fundamental
Process Training allows for sharing knowledge Scope
Energy balance
Thermodynamics Lumped
Fidelity
Diffusion
Offline
CFD
Online
Reaction
Mode Granularity
Phenomena
5
Virtual Plant Space
Better Opportunity identification Understanding
Business agility
Risk reduction
Production Increased quality
Waste reduction
Benefit
Safety Fewer malfunctions in safe operation window Industry Use
Understanding
Chemical Design
Environment
Safety
Enhanced probability of safe operation Oil/Gas
Power
Operation Business Agility
Risk reduction
Investment
Environmental Enhance chance of avoiding occurrence Pipeline
Waste reduction
Production increase
Cost Savings
Investments
Unit Equipment
Math Fit
Industry Empirical Fit
good will Better communication Mass balance
Energy balance
Lumped
Fundamental
Fidelity
Process Training allows for sharing knowledge Momentum balance
Time
Offline
Compartment
CFD
understanding Understanding allows effective solutions Diffusion
Reaction
Online
Granularity
Mode
Phenomena
Virtual Plant Space

investments Opportunity assessment Environment
Cost savings Capital cost reduction Safety
Operating costs Business agility
Increased Increased throughput Risk reduction
Production Increased quality Waste reduction
Safety Fewer malfunctions in safe operation window Use Benefit
Industry
Environment
Design
Enhanced probability of safe operation Chemical
Oil/Gas Operation
Safety
Business Agility
Waste reduction
Pipeline
Production increase
Cost Savings
Unit Equipment
Investments
Plant Math Fit
good will Better communication Industry Mass balance Empirical Fit
Fundamental
Energy balance
Momentum balance
Lumped
Compartment
Fidelity
Offline
Diffusion Online
CFD
Reaction
Mode Granularity
Phenomena
6
Virtual Plant Space
Increased Increased throughput Business agility
Production Risk reduction
Increased quality
Risk Better contingency response
reduction Better trained personnel
Understanding
Design
Environment
Chemical
Safety
Business Agility
Risk reduction
Environmental Enhance chance of avoiding occurrence Power
Pipeline
Investment
Waste reduction

Production increase
Cost Savings
Unit Equipment
Investments
Math Fit
Energy balance
Empirical Fit
Fundamental
Momentum balance
Offline
Lumped
Compartment
Fidelity
Diffusion Online
CFD
Reaction
Mode Granularity
Phenomena
Virtual Plant Space

investments Opportunity assessment Community goodwill
Operating costs
Safety
Risk reduction
Production Increased quality
Waste reduction
Industry
Environment
Oil/Gas
Design
Operation
Safety
Business Agility
Waste reduction
compliance Better response and impact minimization
Pipeline
Other
Production increase
Cost Savings
Unit Equipment
Investments
Math Fit
Energy balance
Empirical Fit
Fundamental

Lumped
Compartment
Fidelity
CFD
Diffusion
Reaction
Online
Granularity
Mode
Phenomena
7
Virtual Plant Space
Operating costs
Safety
Increased quality
Decreased waste Lower waste generation Production increase
Waste reuse Cost Savings
Industry
Facilitation in hazardous operations analysis Information Management Understanding
Oil/Gas
Design
Operation
Safety
Business Agility
Waste reduction
compliance Better response and impact minimization Pipeline
Other
Production increase

Unit Equipment
Cost Savings
Investments
Plant
Math Fit
Empirical Fit
Fundamental
Energy balance
Momentum balance
Lumped
Compartment Fidelity
Offline
Diffusion Online
CFD
Reaction
Mode Granularity
Phenomena
Virtual Plant Space

Operating costs
Safety
Increased quality
Industry
Environment
Design
Oil/Gas Operation
Safety
Business Agility
Waste reduction
Pipeline
Production increase
Cost Savings
Unit Equipment
Investments
Plant Math Fit
Fundamental
Energy balance
Momentum balance
Lumped
Compartment
Fidelity
Offline
Diffusion Online
CFD
Reaction
Mode Granularity
Phenomena
8
Virtual Plant Space
Operating costs
Safety
Increased quality
Industry
Environment
Design
Oil/Gas Operation
Safety
Business Agility
Waste reduction
Pipeline
Production increase
Cost Savings
Unit Equipment
Investments
Plant Math Fit
Fundamental
Energy balance
Momentum balance
Lumped
Compartment
Fidelity
Offline
Diffusion Online
CFD
Reaction
Mode Granularity
Phenomena
Virtual Plant Space
Use this slide

Unit Equipment
for graphics
Plant
Industry Industry Use Benefit
Scope Chemical Design

Safety
Waste reduction
Pipeline
Production increase
Other
Cost Savings
Unit Equipment
Investments
Plant Math Fit
Energy balance
Fundamental
Lumped
Compartment
Fidelity
Time CFD
Diffusion Online
Reaction
Mode Granularity
Phenomena
9
Virtual Plant Space
Mass balance Use Benefit

Industry
Energy balance Refinery
Environment
Thermodynamics Chemical Design
Safety
Momentum balance Power Investment Risk reduction
Waste reduction
Pipeline
Time Other
Production increase
Diffusion Use this slide for graphics
Cost Savings
Investments
Unit Equipment
Reaction Plant
Industry Mass balance
Math Fit
Empirical Fit
Energy balance
Fundamental
Phenomena Scope Thermodynamics

Lumped
Compartment
CFD
Fidelity
Time
Diffusion Online
Reaction
Mode Granularity
Phenomena
Virtual Plant Space
Use Benefit
Industry
Chemical Design
Safety
Offline Power Investment Risk reduction
Waste reduction
Pipeline
Production increase
Other
Online Use this slide for graphics
Cost Savings
Investments
Unit Equipment
Mode Plant
Industry Mass balance
Energy balance
Math Fit
Empirical Fit
Fundamental
Lumped
Fidelity
Offline
Time CFD
Diffusion Online
Reaction
Mode Granularity
Phenomena
10
Virtual Plant Space
Use Benefit
Industry
Refinery
Environment
Lumped
Chemical Design
Safety
Oil/Gas Operation
Power Investment
Business Agility
Risk reduction Compartment
Waste reduction
Pipeline
Other
Production increase CFD
Cost Savings
Granularity
Investments
Unit Equipment
Plant Math Fit
Energy balance Fundamental
Lumped
Fidelity
Offline
Time CFD
Diffusion Online
Reaction
Mode Granularity
Phenomena
Virtual Plant Space
Math Fit
Empirical Fit
Benefit
Industry Use
Fundamental
Refinery
Fidelity
Environment
Chemical Design
Safety
Waste reduction
Pipeline
Production increase
Other
Cost Savings
Unit Equipment
Investments
Plant Math Fit
Energy balance
Fundamental
Lumped
Fidelity
Offline
Time CFD
Diffusion Online
Reaction
Mode Granularity
Phenomena
11
Simulation Company Challenges
¾ Coverage of the dimensionality space

• Cover high value use cases for targeted industries with
sufficient physical phenomena, model fidelity and
granularity in the virtual model
¾ Examples of high value use cases:

• Crude schedules, reactor models, whole plant analysis
• Production start-up, scheduling
• Batch conceptual design, reactor start-up
• Revision management, detailed design
© 2001 Hyprotech

¾ No single company can model the processing
world
• No simulation company can hope to have the expertise
and the investment funds necessary to cover ever
aspect of modeling dimensionality in minute details
¾ Let the world help in virtual model construction
• Make the modeling environment easy and extensible
enough
• World contributes the specific knowledge to accomplish
the specialized tasks to fulfil the needs of a multitude of
businesses
© 2001 Hyprotech
12
¾ When addressing the dimensionality of modeling

space, a successful simulator should:
• Envision single data model from development inception
• User not be required to enter same data description of
the physical system more than once
• Make maximal use of the data for many applications
© 2001 Hyprotech
Today’s Virtual Plant Role
¾ Guidepost to Profitability Improvement

¾ Knowledge Encapsulation Tool
¾ Technical Referee
¾ Process State Monitor
¾ Optimization Robot
© 2001 Hyprotech
13
Virtual Refinery Scenario
¾ Virtual Model development from inception point to

full status
¾ Begins with installation of a new train in a crude
distillation unit
¾ The initial multidimensional diagram will be
sparser than before:
© 2001 Hyprotech
Virtual Refinery Example Space
Use Benefit
Industry
Understanding
Refinery
Operation Business Agility

Investment Risk reduction
Production increase
Cost Savings
Use this slide
Unit Equipment
for graphics
Mass balance
Energy balance
Fundamental
Compartment
Fidelity
Offline
Mode Granularity
Phenomena
14
Crude Unit Revamp study (I)
¾ Revamp
• Conventional SS process simulator and conceptual tool
¾ Look Back Studies
• Increase business understanding of the merit of the
revamp options
¾ Design
• Additional data is added, equipment is rated and costed
in the same simulation environment
¾ Startup
• Dynamics are added and start-up is analyzed for safety
and reliability
© 2001 Hyprotech
Crude Unit Revamp study (II)
¾ Control Analysis
• Control configuration is added as part of the model or
as external emulated DCS
• Shutdown system emulation can be performed
¾ Training
• Large initiative as part of company’s focus on reliability;
With actual computing speed, the same dynamic model
can be used for training purposes
© 2001 Hyprotech
15
Crude Unit Revamp study (III)
¾ Multivariable Control
• Control engineers are satisfied with the fidelity of the
system to use the virtual dynamic model in step test to
justify an on-line advanced linear multivariable
controller for the system
¾ Flare System
• The impact of the revamp in the existing flare system
is incorporated into the model
¾ Planning & Scheduling
• An update to the planning and scheduling yield vector
is needed
© 2001 Hyprotech
Crude Unit Revamp study (and IV)
¾ Shadow Models - Steady State

• the SS model is placed on-line with automatic
reconciliation to act as a steady state shadow model
for performance monitoring
¾ Optimization - Steady State
• An optimizer is added to the model along with the
appropriate economic data and additional scope is
added to the model to include all heat exchange
equipment
© 2001 Hyprotech
16
Whole Plant Modeling
¾ Good start with single unit -> model expansion

• Non-linearities and interactions
• Models from licensors
• Include co-generation and utilities
• Slow model -> Neural Nets, parallel processing
• Model for crude selection and blending analysis
• The virtual space has changed:
© 2001 Hyprotech
Whole Plant Model
Use Benefit
Industry
Design
Safety
Refinery Power Operation Business Agility
Investment Risk reduction
Waste reduction
Utility Systems
Production increase
Cost Savings
Unit Equipment
Investments
Plant
Mass balance Empirical Fit
Energy balance
Fundamental
Lumped
Fidelity
Offline
Time
Diffusion Online
Reaction
Mode Granularity
Phenomena
17
Other Virtual Plants
¾ Virtual Plant concept is universal

• Chemical plant
• Oil & Gas production facility
• Pipeline
• Power generation facility
¾ Use each dimensionality axis to
• Accomplish a use
• Leverage fully models in modeling progression
© 2001 Hyprotech
Virtual Chemical Plant
¾ Quality is the focus. Might not be production

¾ Time to market may determine profitability
¾ From lab to pilot to field trial to full scale endeavor
¾ Easy to keep in-house knowledge: interfaces to
spreadsheets, to defined subroutines, free-form
modeling allowance are pluses if not musts.
¾ Use to produce solids. Solid handling is important
© 2001 Hyprotech
18
Virtual Oil & Gas Production
¾ Industry poised for a more extensive use of the
virtual model
• remaining oil & gas is located in deep water, easy to
access with current 4D seismic analysis and available
drilling technologies
• production facilities will be remote and perhaps beyond
the reach of a pipeline system -> ships to liquefy gas
and to produce oils
• the virtual model will be a step in risk minimization for
producing anywhere on the ocean
¾ Modeling to the business boundary to encompass
the entire asset will be important
© 2001 Hyprotech
Future vision
¾ Expanding axes on multidimensional

representation
• Expanding the integrated modeling environment to
other industries
• Increasing on-line capabilities to include wider
optimizations, shadow models and performance
monitoring applications
• Expand phenomena to include diffusion effects to
model rate limited processes as equilibrium in packed
columns or reaction in catalyst pellets
© 2001 Hyprotech
19
Future vision
¾ Expanding axes on multidimensional

representation
• Granularity to include CFD elements to model
distillation packing, rotating equipment parts, mixers,
cyclones and catalyst pellets
• Include time and holdup to ensure dynamic on-line
modeling is practical; maintenance of on-line models as
process changes; it comes to practicality rigorous non-
lineal control, shadow models and dynamic optimization
© 2001 Hyprotech
Future vision
¾ Commitment to make the virtual model behave as

the real plant does
¾ Simulator Company to manage the information

flow through the different levels of activities and
fidelity
¾ Geared to increasing the value of the virtual plant

to the robotic process
© 2001 Hyprotech
20
The Vendor Point of View
Trieste, 1-3 October 2001
Josep A. Feliu
21
Software Vendors:
Removing the Barriers between Process Simulation and

Process Integration
_____________________________________________________
Prepared by:
Tina Akinradewo
(Linnhoff March Ltd., United Kingdom)
3.14 Removing the Barriers between Process Simulation and Process
Integration
by Tina Akinradewo
Abstract
Process design should consider alternative flowsheet topologies and

alternative equipment sizes. Each design will have its own energy consumption.
Moreover, each design will have its own potential for integration with the rest of the
process.
To keep track of all alternatives, the process design engineer usually relies on
the simulation. Different process topologies and equipment sizes are simulated,
costed and compared. The wider the scope of the system is, the more difficult it
becomes for the engineer to keep track of all solutions and the search becomes “ad-
hoc”.
In this situation, process integration helps. The process integration methods

aid the identification of optimal structures for a significant part of the system. In
other words, process integration plays an important part in process design. However,
there have been barriers to overcome in the introduction of process integration to the
process design environment. Perhaps, the most important such barrier has been the
problem of “data extraction”, followed by the difficulty in generating economic
project ideas quickly.
The task of “data extraction” presented a barrier because it required expert

understanding of process integration techniques, particularly Pinch Analysis.
Inexpertly extracted data often led in practice to situations where optimum solutions
were missed. Moreover, the task of “data extraction” was time consuming, even for
the expert.
In 1997, Linnhoff March launched the software to perform the skilled task of
“data extraction”, automatically. This novel and unique software is based on an
expert system, which acts as an intelligent interface between process simulation and
process integration. In 1999, Linnhoff March complemented the software with
automatic network design tools for grassroots and semi-automatic tools for retrofit
design. The overall package analyzes any simulated process at the press of a button,
automatically, to identify the potential for improvement.
There are many benefits. Design time is saved. The impact of process changes
on overall cost is quickly analyzed for any number of options, which makes the
software accessible to a larger number of less-experienced users. All in all, many
more process designs can be designed close to optimum by less experienced users and
in less time.
Removing the barrier between
PROCESS Simulation and
Process Integration
Tina Akinradewo
Linnhoff March, Manchester, UK
1 Expert Group Meeting on the Role of Process Simulation in Sustainable Development, Trieste Oct 2001 © LM 2001
Sustainable Development Objectives

and Process Integration
• Social progress which recognizes the needs of everyone;
• Effective protection of the environment;

• Prudent use of natural resources;
• Maintenance of high and stable levels of economic growth and

employment.
1
Process Integration
Introduce
OR.. Reduce Energy Consumption
Combined Heat and Power (CHP)
Fuel
Crude Heat
exchanger
POWER network
Steam for 110 80

Process HEATing Fuel
Reduce impact on climate change through efficient use of resources (utilities)

Sustainable Development by
Process Integration
Reduce Improve
Environmental Utility System
Impact Performance
Energy, Water, Hydrogen Utilities

2
Degree of Application
 Proven techniques are available for optimized

process integration,
but….
 Application of the techniques is minimal

compared to process simulation.
Why?
 Data extraction very time-consuming;
 Expert knowledge and extensive time and effort

required to identify projects.
Perception:
Process Integration prolongs
project execution time!
3
SOLUTION
Linnhoff March products make
Process Integration accessible
To more users;
With less training;
At lower cost;
In reasonable time.
Linnhoff March
Who we are
• Established 1983;
• Based in UK and Japan;
• Employs 30 staff;
• Consultancy;
• R&D Services;
• Training;
• Software.
Pinch Pioneers and
Process Integration Specialists
4
Whom we serve
• Industries:
– Oil refining;
– Petrochemicals;
– Chemicals;
– Specialities;
– Food / Brewing / Dairy;
• Multinationals and small,
innovative companies in 27
countries;
• Over 1000 consultancy projects
world-wide.
What we do
Reduce Optimize
Environmental Production
Impact Plan
Improve Minimize
Utility System Operating
Performance Cost
All Aspects of Capital Cost

Debottlenecking Avoidance
Energy, Water, Hydrogen

5
Our Software Products
Energy and Emissions
• Process
• Process
• Distillation Columns
• Total Site
Octopus • Utility (Steam)

Water and Hydrogen Pro Steam
© Linnhoff March Ltd
System Modeling
• Balancing
• Usage and
environmental impact
Process Integration Steps
Energy and Emissions
6
Data
Process Process
Simulation Integration
Initial data extraction is necessary

Process Simulation Data

CRUDE, 10°C CRUDE
E1
1
KERO_PRODUCT
ATMOS_OVHDS
C1
2 HGO_PRODUCT
3
4 CRD1
GO_PRODUCT
5 E2 GO1
KEROSENE
6
7 E5
C2
8
9
10 CRD2
11
GASOIL
12
13 TPA
14
CRD3B CRD5
15 E3
16
17
HGO1
18 CRD3
E4 E7
19
20
BPA
CRD3A CRD4 CRDMX
21
22
23 SP1 M1
HEAVY_GASOIL
TO_COL 24
25 CRD3C CRD6
CRUDE_
CDU E6
ATM_RESIDUE
FURNACE ATR2
CRD8 CRD7
E8 RES_PRODUCT
ATR1
C3
Process Simulation
‘STREAM’
Name, Temperature, Pressure, Enthalpy,
Vapour Fraction, Flowrate, …...
7
Process Integration Data
CRUDE, 10°C
CRUDE
E1
1
KERO_PRODUCT
ATMOS_OVHDS
C1
2 HGO_PRODUCT
3
4 CRD1
GO_PRODUCT
5 E2 GO1
KEROSENE
6
7 E5
C2
8
9
10 CRD2
11
GASOIL
12
13 TPA
14
CRD3B CRD5
15 E3
16
17
HGO1
18 CRD3
CRUDE_TO_COL
E4 E7
19
20
BPA
CRD3A CRD4 CRDMX
21
385°C
22
23 SP1 M1
HEAVY_GASOIL
TO_COL 24
25 CRD3C CRD6
CRUDE_ CDU E6
ATM_RESIDUE
FURNACE
ATR2
CRD8 CRD7
E8 RES_PRODUCT
ATR1
C3
Process Integration
‘STREAM’
Name, Supply Temperature, Target Temperature,

Enthalpy Change
The Skill in Data Extraction

Essential
problem data
Previous
design
H & M balance
5
0
6 0
°
0
1
m
a
te
s
P
L o
H ilt
o F
B
°
0
4 W
K N
O ! !
K
tO
o
Data
Extraction Features of
existing design
Separate Previous Solution from the Basic Problem Data

8
WARNING!
Inaccurate data extraction tends to

underestimate savings
Extreme case: wrong data extraction

confirms current design as “on target”
Expert System
for
Data Extraction
9
Automatic
Simulation Simulation
Data Extraction
Expert System
CASE STUDY
Retrofit Design of an Ammonia

Plant
10
Step 1: Access
Step 2: Accept defaults or set values
eg. SuperTarget can automatically determine ...

Suitable ∆Tmin
Suitable utilities
11
That’s all it takes to get ...
Composite
Curves Savings
Grid
Energy Diagram
Penalties
Composite Curves
✔ Targets vs Actual
✔ Pinch
✔ “Shape”
12
Savings
✔ All Utilities
✔ Quantities, e.g. kW, Mmkcal/h
✔ % ($)
Penalty Graph
✔ Which exchanger needs to

be modified to activate
what savings
13
Grid Diagram
✔ Modify Design
✔ Re-simulate
Petrochemical Retrofit
“Remove” one, two, etc., exchangers at a time;
Each time, re-target to identify opportunities for improved

heat recovery and better use of utilities;
If the savings are significant, interpret the results as a project.
Short Payback Opportunities for “Steam Swaps”, etc.
14
Decide which combinations of exchangers to “remove”
Select project combination and fine-tune input
15
Interpret the results as a project
Dotted lines
show original
matches
Auto-Design
to interpret
projects
and we have an improvement!
87% saved with 1

modification
16
On the simulator, this
221 °C
change is equivalent to...
296 °C
497 °C
29 °C
296 °C 73 °C
497 °C
347 °C
29 °C
With SuperTarget® 5 you can ...
Identify a list of Independent Retrofit Projects;
Use automatic design to define the projects fully;
Interact with the auto-design for fine-tuning

(e.g. to remove small matches).
17
For this example...
 Targeting shows the potential to generate HP steam, without
which the process costs 98 % more to run;
 The Petrochemical retrofit tool identified one simple project that

achieved 87% savings, leaving 11%;
 The simulation only had two heat exchangers - one of which

was wasting opportunity;
 “FDEF” is a typical feed-effluent exchanger, which are often

made as big as possible. This wastes opportunity around an
exothermic reactor.
DEMONSTRATION
Automatic New Design of a

Crude Preheat Train
18
Practical Problem with 23 streams in 45 segments
Select automatic design for whole problem

Choose EMAT range to design for
And within 15 seconds, 42

designs to choose from
19
The chosen design
Analysis:
Total area: ≅ 14617 m2 (Target +11%)
No. of units: 33 (Target + 14%)
SUMMARY - Data Extraction

✔ Data extraction needs to separate the problem from the previous solution;
✔ Wrong data extraction leads to non-recognition of potential improvements;
✔ Data extraction used to be the domain of experts;
✔ Data extraction used to be a “manual” process and time consuming.
20
SUMMARY -
✔ Automatic transfer from Process Simulation to Process Integration;
✔ Automatic Target Analysis and Grid Diagram Generation;
✔ Automatic Network Design;
✔ Tools to quickly find economic Retrofit Projects;
✔ Interfaces for PRO/II, HYSYS, ASPENPLUS and WINGEMS;
✔ Manual Data Input from PFD or stream data still possible.
21
Software Vendors:
SIMSCI-Invensys: Simulation and Modeling - Today and

the Future
_____________________________________________________
Prepared by:
Vidal Arista
(SIMSCI-Invensys, USA)
3.15 SIMSCI-Invensys: Simulation and Modeling - Today and the
Future
by Vidal Arista
Abstract
The presentation focuses on the solution market needs and the way they are
implemented in SIMSCI-Invensys products. The needs are the following: easy to
build, maintain and support models, open-interfaces to the common applications,
accurately simulates reality, handles large plants and wide range of applications,
enhanced execution speed, helps make better operational decisions, accurately models
process economics, flexible licensing and usage options and increasing need for
services and solutions. The main trends in process simulation are move to increase
simulation usage in operating environment, increased trend to integrate and link
applications, desire for common interfaces to reduce learning curve, linking of
simulation technology to control systems and plant data, integration of steady state,
dynamic and real-time optimization technologies, support of enhanced engineering
workflow and productivity, enables economic analysis and optimization, enhances
design and operational decisions and use web infrastructure to improve/monitor
process. All this aspects are described and accounted for in SIMSCI-Invensys
products.
Simulation & Modeling
Today & the Future
Trieste, Italy
October 2001
Agenda
• SIMSCI Overview
• Market Needs & Trends
• Process Engineering Solutions
• Recent Releases
• Development Roadmap/Investment
• Summary
Confidential - Simulation Sciences Inc.
1
INVENSYS SIMSCI Vision
“INVENSYS SIMSCI will be the Best-
Practices Leader of advanced control,
optimization and simulation solutions
for the global process industries,
assuring our industry partners
Measurable Performance
Improvements.”
Global Presence
United
Kingdom
Germany
Philadelphia Korea
Brea Japan
Italy Dubai
Houston
Taiwan
Mexico India
Venezuela Singapore
Brazil
SIMSCI Offices: Argentina
Regional
Office
Branch
Office
2
Who Are Our Clients?
Oil&Gas/Refining Companies Engineering Firms
z Agip z Royal Dutch/Shell z ABB Lummus
z BPAmoco z Saudi Arabian Oil z Bechtel
z Chevron z Statoil z Colt Engineering
z Equilon/Motiva z Sunoco z Kellogg Brown & Root
z ExxonMobil z Tesoro z Fluor Daniel
z Idemitsu z TotalFinaElf z Foster Wheeler
z KOC z Tosco z Jacobs Engineering
z PEMEX z Ultramar Diamond z JGC
z PDVSA Shamrock z Parsons
z Petrobras z Stone & Webster
z Technip/KTI
Chemical Companies z Toyo
z Washington
z Agrium z Millennium
z CYTEC z Hoechst
z Eastman Chem. z Methanex
z Enichem z Nova Chemicals Consultants/Research
z FMC z Quantum
z Henkel z SABIC z Catalytica
Lyondell IFP
z
650 + clients in 73 countries z
z IMP
z UOP
Suite Solutions
Plant Modeling Monitoring Real-time

Oil & Gas Data
& & Systems/
Production Management
Simulation Control Optimization
Upstream Process DATACON
Connoisseur
Optimization Suite Engineering Suite OpenYield ROMeo
Steady State DYNSIM Real-time
Advanced Control/
Transient Steady State Data Reconciliation Optimization
Optimization Dynamic Yield Accounting
3
SIMSCI’s Goals
• Continued Leader in Simulation for:
– Oil & Gas Production
– Heat Transfer Systems
– Fluid Flow and Pressure Relief Systems
– Oil&Gas/Refining/Petrochemical Processes
• Continued Leader in Solutions for:
– Design
– Advisory & Real-time Optimization
– Performance Monitoring
– Advanced Process Control
Simulation Market Needs

• Easy to build, maintain & support models
• Open-interfaces to the common applications
• Accurately simulates reality
• Handles large plants and wide range of applications
• Enhanced execution speed
• Helps to make better operational decisions
• Accurately models process economics
• Flexible licensing & usage options
• Increasing need for services & solutions
4
Simulation Trends
• Move to increase simulation usage in operating environment
• Increased trend to integrate and link applications
• Desire for common interfaces to reduce learning curve
• Linking of simulation technology to control systems and plant
data
• Integration of steady state, dynamic and real time optimization
technologies
• Support of enhanced engineering workflow and productivity
• Enables economic analysis and optimization
• Enhances design and operational decisions
• Use web infrastructure to improve/monitor process
Evolving Industry Standards

• Windows 2000
• COM / DCOM
• JAVA / Web Enabled / XML
• CAPE OPEN
• Integration with Distributed Control
• Use of Engineering Databases
5
Process Engineering Suite
“Modeling the Future”
Process
PRO/II
Engineering Suite
HEXTRAN
INPLANT Business
DATACON Managers
VISUAL FLOW Marketing
Plant Operators
Process Engineers
Design Engineers
R&D
Design Operate Manage

z Shorter z Increased z Real-time Decision-making
Design Time Throughput z Information-based
z Efficient z Improved Yields Management
Construction / z Improved Profitability
Improvement
6
• A set of technically superior tools for process
engineering design and operational analysis
• Uses the industry leading Windows NT environment
• Integrated suite of software readily interfaces with other
applications commonly used by process engineers
• Enhances productivity in the plant life-cycle
– Concept to Design to Commissioning to Operation to
Revamp
• For oil and gas production, refining, petrochemicals,
chemicals, pharmaceuticals, and polymer plant
modeling.
Customer Market Challenges

• Increased Global Competition
• Fluctuating Market Conditions (Supply & Demand)
• Increasing Environmental Pressures
• Improving Return on Assets (ROA) & Capital Spending
• • Maximize Operating Profits
• Staff Reduction
• Improve Plant & Personnel Productivity/Efficiency
SIMSCI Business Strategy Driven by Customer

Market Challenges
7
PRO/II® Process Flowsheet Simulator for Design, Operational
Analysis and Optimization
HEXTRAN® Heat Exchanger Network Simulator for Design, Operational

Analysis and Optimization
DATACON™ Data Reconciliation Program for Heat/Mass/Composition

Balance on Plant Data
INPLANT™ Plant Piping and Utility Systems Flow Simulator
VISUAL FLOW™ Flare Network and Regulatory Compliance Simulator
Process Engineering Suite HTRI HTFS
Concepts & HEXTRAN

Basic Design
Heat Exchangers
PRO/II
INPLANT
DATACON Piping/Utility
Systems
Operating
Data VISUAL FLOW
OLE PDTS/UAS
MS Office LM/HTRI/ Flare Networks
HTFS
Historian
Reactor
Plant & DCS Models
ZYQAD/CAD
Icarus IPE
8
Process Engineering Suite Benefits
• Improved process engineering productivity
• Reduced plant capital cost
• Reduced plant life-cycle costs
• Increased plant operating profits
– higher product rates
– improved product quality
– lower operating costs
– more feed flexibility
Suite Advantages & Benefits

• More intuitive for engineers to use
• Flexible licensing options
• “Gold Standard” physical properties
• Broad range of chemical engineering
features
• Number of plants designed and built-in
oil/gas, refining & petrochemicals using
SIMSCI technology
9
Suite Advantages & Benefits
• Gross Error Detection in DATACON
• Specific regulatory compliance application
for VISUAL FLOW
• Networked HTFS/HTRI for HEXTRAN
• Linked to plant design/OLE Automation
– Icarus, Zyqad, Intergraph, MS Office
INTEGRATED PROCESS
ENGINEERING PRODUCTIVITY
Solutions/Applications
• Design/Revamp
• Performance monitoring
• Operating decision-support
• Industries
– Oil/Gas production, Refining, Petrochemicals,
Polymers, Fertilizers, Chemicals,
Pharmaceuticals, Pulp/Paper, EPC, Consulting,
Research
10
Design/Revamp Solutions
• Concepts captured in rigorous process
models
• Common thermodynamic models
• Process synthesis to detailed design
• Pinch analysis to rigorous heat networks
• Safety & utility systems sizing, capacity &
documentation
Performance Monitoring Solutions

• For given operating data, calculate
– production rates
– power consumption of compressors
– pressure profiles
– key performance indicators
– operating costs
• For comparison with design data
– actual vs. design performance
• Benefits
– verify operation vs. design guarantees
– highlight potential problems early
– provide basis for measurement of production improvements
11
Operations Decision-Support
• Data automatically downloaded from control system/data
historian
• Simulator calculates optimum operating conditions, flow
routing, equipment status, etc.
• Simulator proposes improved operating conditions for operator
to implement - Advisory Optimization
• Benefits
– improve knowledge of plant operating characteristics
– maintain peak production conditions
– maximize efficient utilization of installed equipment
Industry Solutions
• Oil/Gas Production
– Separation, Gas Processing/Expander plants, LNG/LPG, Gas treating
• Refining
– Crude/Vacuum/Light Ends
– Reforming/Hydrotreating
– FCCU/Hydrocracker/Alkylation
– Lubes Processing
• Petrochemicals
– Ethylene Cracking, Butadiene, Aromatics
• Polymers
– Polyethylene, Polypropylene, PVA, PVC
• Fertilizers
– Ammonia, Urea, Nitric Acid
12
OLE Automation
• Linking of PES tools to OLE compliant
applications
– MS Office, Databases, etc.
– Data transfer or full integration
– Remote OLE/COM Execution
– Data Historians
– Laboratory Information Systems (LIMS)
Development Programme
13
Recent Product Releases
• PRO/II version v5.11 - Oct 2000
– Intel Client-Server version
– Polymer upgrade
– Electrolyte Upgrade

• PRO/II version 5.5 - April 2001
– Upgrade for all licenses
– Major customer focused maintenance program
– License security upgraded
– Available on Intel Windows NT/2000/98/Me
– Sun and RS/6000 available from v5.55
14
Version 5.5 Features
• Data Historian Interface
• Object level annotation/comments
• Component reordering
• Unit Operation Table
• PROVISION GUI upgrade
• LNG-HX upgrades

• HEXTRAN version v8.1 – Sept. 2000
– Update to HTRI
– Update to PRO/II 5.11 thermodynamics
– Windows 2000 compatibility
• Process Engineering Suite v 2.1 – Jan. 2001
• DATACON version 3.15 - July 2001
– OLE Automation Layer
– Win2000
– Remote Excel link
15
Electronic Software Download (ESD)
• Available from May 15, 2001

• PIPEPHASE version 7.4
– including modules
• PRO/II version 5.5, v5.55
– including modules
• Benefits
– more rapid updates
– reduced IT cost
– available globally
Technology Integration/Links
• OLE Automation Layer - MS Office
• HTRI, HTFS - heat transfer
– Integrated in HEXTRAN
– link to PRO/II
• Linnhoff March - link to PRO/II
• OLI - electrolytes in PRO/II
• AXSYS & ZYQAD link
• KBC Profimatics - refinery reactors
• D.B. Robinson’s AMSIM
• Global CAPE-Open (in development)
Improved productivity & environment

reduced chance of errors
16
Investment Plan
Maintenance Programme
• Common to Process Engineering Suite and
Upstream Optimization Suite
• Enhanced programme for technical support,
secondary support
• Rapid identification of bugs
• Web based bug lists updated regularly
• Fixes delivered by web patches
• Regular maintenance releases
17
Investment Programme
• Major investments in:
– Process Engineering Suite
– Upstream Optimization Suite
– Dynamics DYNSIM & OTS
• PRO/II v6.0 selected features
– AMSIM Integration
– HTRI IST link
– Global Cape-Open Unit/Thermo
– Auto file convert
– Transport property upgrade
– Stream Report Writer upgrade
– Copy/Paste unit ops
18
• PRO/II v6.0 selected features
– Dechema Link
– Output review upgrade for streams and units
– Shortcut Distillation in GUI
– OLI 6.5 upgrade
– Printer setup/options
SIM4ME Overview
19
SIM4ME Vision
• Common Modeling Environment for Steady State, Dynamic,
and Real-time Optimization
• The vision for SIM4ME will be to provide a common GUI that

is configurable to industry or end–user functionality (flow
sheets, piping diagrams, P&ID, PFD, etc.) producing a
common modeling database, which is engine independent.
• This enables a user to follow the standard engineering

workflow in one GUI/database for steady state design,
operational analysis, dynamic simulation, operator training
systems engines, real-time optimization and back.
SIM4ME Strategy
• Define & implement a unified modeling
environment
• Define roadmap to enable current product
functionality in SIM4ME
• Provide upgrade path for users from Process
Engineering Suite, Upstream Optimization Suite,
Romeo and DYNSIM to SIM4ME
• Complete phased approach to SIM4ME releases
equivalent to existing products
20
SIM4ME Base Requirements
• PROVISION Look & Feel GUI/Use
• Design, Operations Support, Optimization, OTS
• Model upwards compatibility
• Engine independence
• Intel/Client-Server - Win98/NT/2000/Millennium
• Target 64-128 Mb RAM, Pentium II-III
• COM/XML compatible
SIM4ME Roadmap
• SIM4ME V1.0 - HEXTRAN 9.0 - Q1 ‘02
– New GUI
– Common Modeling Database
21
SIM4ME Development Roadmap
Version 0.5 - Architecture, GUI, Thermo, Common Model Structure
Version 0.75 - Proof of Concept prototype
Version 1.0 - HEXTRAN (Beta Q4 2001)
Version 2.0 - PRO/II v6, PIPEPHASE, DYNSIM
Version 2.5 - Visual Flow/INPLANT, DATACON
Version 3.0 - ROMeo
PI
PE
P
PR HAS DY
HE O/ E DA Vi
SIM4ME XT II
V6
NS
I TA sua RO
RA M CO l Fl M
2.0 ow eo
N N
V0.5 V0.75 V1 V2.0 V2.5 V3.0
Jan ‘01 May ‘01 Q1 ‘02
Summary
• Comprehensive solution capability
• Increased value of licensed tools
• Global support
• Increased plant profitability
• Reduced engineering costs
• Best-practices leader
• Measurable performance improvements
22
“Modeling the Future”
23
Process Simulation: Component Software and Life-cycle
Process Model
CAPE-OPEN and Global CAPE-OPEN Projects

_____________________________________________________
Prepared by:
Costas Pantelides
(Process Systems Enterprise Ltd., United Kingdom)
3.16 CAPE-OPEN and Global CAPE-OPEN Projects
by Costas Pantelides
Abstract
The past decade has witnessed several concerted efforts towards the
establishment of international standards for process engineering software. During the
latter half of the decade, much of this effort has been driven by the CAPE-OPEN
project, supported by the European Union under the Brite-EuRam III Programme,
and its successor, the Global CAPE-OPEN project undertaken under the umbrella of
the Intelligent Manufacturing Systems (IMS) initiative. The projects have involved
close collaboration of most of the world’s leading providers of process engineering
software, as well as the major chemical companies and the university research groups
from Europe, Japan and North America.
This presentation will analyze the factors and developments that have
provided the impetus towards open software architectures for process modeling
technology. It will also review the scope of the CAPE-OPEN and the Global CAPE-
OPEN projects, their achievements to date, and the mechanisms that have been
established for future progress in this direction. Finally, it will identify some of the
tangible benefits arising from these projects from the points of view of both developed
and developing countries.
Global CAPE-OPEN
Open Architectures for Process Modeling Software

by
Professor Costas Pantelides
Technology Director, Process Systems Enterprise Ltd.
&
Centre for Process Systems Engineering, Imperial College, London
The Role of Process Simulation in Sustainable Industrial Development Trieste, 2 October 2001
Overview
¾ The road to CAPE-OPEN
Â Process Modeling software demand & supply
Â Process Modeling Components (PMCs) and
Process Modeling Environments (PMEs)
Â Why open process modeling tools ?
¾ The CAPE-OPEN and Global CAPE-OPEN projects

Â Organization
Â Objectives & scope
¾ Concluding remarks & future perspectives

Â Concrete achievements to date
Â The road forward for CAPE-OPEN
Â Opportunities
1
The road to CAPE-OPEN
Model-centric process engineering
Product Design
Process Plant Design
Development
Models
Plant Control
Plant Operations
2
Process modeling software: demand & supply
¾ Increasing usage of process models in industrial practice

Â process design, operation, control...
¾ Increasing supply of process modeling tools

Â software vendors
Â universities
Â operating companies
General-purpose process modeling tools
Process
Development Process Modeling Tool
Steady-state Steady-state
& Dynamic & Dynamic
Simulation Optimization
Process Plant
Plant
Control
Design Parameter Model
Estimation
Data
Reconciliation
Operator Plant Control

Plant Start-up
Training System Design
& Shut-down
3
The anatomy of process modeling tools –
a (somewhat) confusing reality
s
tic
N
ne
um
ki
Un odel
er
al
m
ic
ic
it o libr
Process
al
em
Modeling es
User interfaces perti
per ary
so
Process
Ch
lv
Environment
ro Modeling
atio
er
al p
s
c Components
ys i
ns Ph
• Many interacting components…

• …all tightly coupled with each other
• Component boundaries not always clearly delineated
Process modeling: components & environments

¾ Process Modeling Components (PMCs)
Â well-defined pieces of software, relatively narrow function
Â wide range of applications
• physical properties
• unit operation modules
• numerical solvers
• ..............
4
Process modeling: components & environments
¾ Process Modeling Components (PMCs)
¾ Process Modeling Environments (PMEs)
Â support construction of process model
• from first-principles and/or library of unit operation models
Â support a number of model-based applications
• simulation, optimization, …
Â may make use of one or more PMCs
Four developments over the past decade - I

¾ Increasing emphasis towards integrated process modeling
Â PMCs alone of limited utility
Â PMEs gaining dominant position
5
Four developments over the past decade - II
¾ Adoption of generic PMEs
Â proprietary tools being replaced by outsourced PMEs
Â customization of generic PMEs to meet specific
requirements
Four developments over the past decade - III

¾ Limited supply of generic PMEs
Â increasingly high levels of technical complexity
Â increasing user expectations
Â increasing skill & resource requirements
6
Four developments over the past decade - IV
¾ Limited supply of generic PMEs
¾ Increasing range of model-based applications
Â parameter estimation
Â plant data reconciliation
Â controllability analysis
Â process safety verification
Â fault detection
Â .............
Structural Problem I
¾ Good-quality PMCs increasingly available from a variety of
sources…
¾ ... but will be used widely only if incorporated within existing

PMEs
7
Structural Problem II
¾ A strong commercial incentive to develop and use new types of
model-based applications
¾ …but development of underlying model is often the main
bottleneck
¾ Many models are already available...

¾ …but are embedded (and well hidden!) within the existing
PMEs
Key Requirements
¾ General, effective and efficient mechanisms for:

Â incorporating new PMCs within existing PMEs
Â making models embedded within PMEs accessible to
external applications
8
Key Requirements can be addressed only with…
OPEN SOFTWARE ARCHITECTURES

FOR PROCESS MODELING
CAPE-OPEN & Global CAPE-OPEN
9
The CAPE-OPEN project
¾ 1 January 1997 – 30 June 1999
¾ Partially funded by EU Brite-EURAM programme
¾ Consortium structure
Â 7 operating companies
Â 4 process software companies
Â 3 universities
Consulting partner
The Global CAPE-OPEN project

¾ 1 July 1999 – 31 December 2001
¾ Undertaken under the international Intelligent Manufacturing

Systems (IMS) programme
Â European Union (including Norway)
Â Japan
Â USA
Â Canada
¾ Partially funded by the EU and the Japanese government
10
The Global CAPE-OPEN project
European SMEs
as Subcontractors
CAPE-OPEN & Global CAPE-OPEN vision
¾ Complete interoperability between

Â Process Modeling Environments
Â Process Modeling Components...
¾ from diverse sources…
¾ written in diverse computer languages…
¾ implemented on diverse computer platforms...
11
Where does one begin ?
s
tic
N
ne
um
ki
Un odel
er
al
m
ic
ic
it o libr
Process
al
em
Modeling es
User interfaces perti
per ary
so
Process
Ch
lv
Environment
ro Modeling
atio
er
al p
s
c Components
ys i
ns Ph
• Many interacting components…

• …all tightly coupled with each other
• Component boundaries not always clearly delineated
Clarify boundaries between key components…
User interfaces
Unit operations Physical properties

model library
Chemical kinetics
Numerical solvers
12
…and break tool into 1 PME & multiple PMCs
Process
User interfaces
Modeling
Environment
Formal
Communication Software
via Interfaces
“middleware”
Unit operations Numerical solvers

model library Chemical kinetics
Software
Physical properties Components
(“objects”)
Process Modeling Components
CAPE-OPEN & Global CAPE-OPEN objectives

¾ Identify major classes of PMCs and define general software
interfaces for them
¾ Develop & test prototype software demonstrating PMC use &

benefits
¾ Promote understanding, acceptance & adoption of open

software architectures
Â industry
Â process engineering software companies
Â academic community
13
CAPE-OPEN & Global CAPE-OPEN scope
¾ Primarily focused on process modeling software tools

Â but technology has applicability to other areas (e.g. supply
chain optimisation)
¾ Both “modular” and “equation-orientated” process modeling
tools
¾ Focus on components for
Â building the process model
• unit operations models, physical properties, chemical kinetics
Â carrying out various activities with the process model
• simulation, optimization, parameter estimation
Modular Process Modeling Tool
14
Equation-Orientated Process Modeling Tools
CO/GCO has defined interfaces for…

¾ Physical property computations
Â conventional materials & electrolytes
¾ Physical property databanks
¾ Chemical kinetics computations
Â non-equilibrium & equilibrium reactions
¾ Unit operation modules
Â primarily for modular steady-state modeling tools
¾ Numerical solvers
Â solution of systems of equations
• linear algebraic, non-linear algebraic,
differential algebraic, partial differential-algebraic
Â solution of optimization problems
• LP, NLP, MILP, MINLP
Â solution of parameter estimation & data reconciliation
Â graph-theoretical analysis tools
15
To conclude...
Some personal opinions
CO/GCO: some concrete achievements to date

¾ “Tried-and-tested” interface specifications for
Â physical properties
Â steady-state unit operations
¾ Implemented in commercial software

Â sockets
• ASPEN+ : Unit Operations & Physical Properties
• HYSYS : Unit Operations & Physical Properties
• gPROMS : Physical Properties
Â plugs
• PROPERTIES+ : Physical Properties
• MULTIFLASH : Physical Properties
• gPROMS : Unit Operations
16
CAPE-OPEN Laboratories Network (CO-LaN)
¾ Non-profit organization aiming
Â “to promote the use and the development of the CAPE-OPEN
standards”
Â “to encourage all actions for facilitating the use of CAPE
software tools in industry, administration & academia”
¾ Established January 2001
Â will continue beyond end of GCO project
¾ Diverse tasks
Â finalize remaining software interface specifications
Â maintain existing standards
Â support organizations adopting CO standards
Â monitor CO compliance
Opportunities
¾ End-users of process engineering software
¾ Niche software component providers
¾ System integrators
¾ Suppliers of Process Modeling Envinronments
17
Opportunities: end-users of process engineering software
¾ A wide variety of PMCs to choose from
Â use “best-of-class” components
Â not confined to whatever PME providers can supply
¾ Combine variety of tools to carry out complex tasks
Â e.g. use gPROMS to model a complex reactor…
Â …then insert reactor model into HYSYS within existing
steady-state plant model
¾ Ensure consistency across tools
Â e.g. use same physical properties software for
• steady-state simulation in ASPEN+
• dynamic optimization in gPROMS
¾ BUT… support issues need to be addressed
Â who to call when things do not work ?
Opportunities: niche software component providers

¾ Develop CAPE-OPEN compliant PMCs
Â that can work seamlessly within any CAPE-OPEN
compliant PME
¾ Maximize market size
Â e.g. the same physical properties PMC can be used by
ASPEN+, HYSYS or gPROMS users
¾ Particular opportunities for developing countries with
strong/emerging software industry
Â PMCs have relatively narrow function
• usually simpler than PMEs
• pricing more easily related to end-user benefit & competition
Â minimize required infrastructure
• distribute over the WWW
18
Opportunities: system integrators
¾ Build new software by combining existing components

Â e.g. advanced plant automation environments
¾ Minimize amount of “bespoke” code that has to be developed
¾ Minimize time & effort required to bring new products to

market
Opportunities: suppliers of Process Modeling

Environments
¾ Similar benefits to system integrators
¾ A changing & confusing world

Â maintaining control of the central environments
BUT…
Â losing monopoly of components used in these environments
¾ Several implications not yet fully worked out

Â competition ?
Â pricing ?
Â support ?
19
A final remark
¾The road towards open architectures in

process engineering software is irreversible
Â ...and CAPE-OPEN has already taken us more than ever

before down this road
20
Process Simulation: Component Software and Life-cycle
Process Model
CAPE 21 Project
_____________________________________________________
Prepared by:
Tony Perris
(Divocina, United Kingdom)
3.17 CAPE 21 Project
by Tony Perris
A major European programme in CAPE and related fields.
Sector-Specific Tools & Techniques
Modeling Environments
Product & Conceptual Concurrent

Model-based
Process Process Front-end
Manufacturing
Research Development Engineering
Integrating Infrastructure Generic Capabilities
• Modeling, management and sharing of • Design & operation of continuous processes

process information • Design & operation of batch processes
• Incorporation of appropriate advanced IT • Dynamics across the Life-cycle
• Advanced numerical methods • Properties of materials and mixtures
• Advanced user interfaces • Processes involving particulate systems
• Interfaces to other major (CAPE or non- • Computational fluid dynamics
CAPE systems) • Safety & environmental issues
• Encapsulation & integration technologies • Design & operation of measurement, control
• Building-blocks for new capabilities & automation systems
The primary objectives are:
Radical improvements in the technology to help deliver excellence across the

life-cycle;
Greater technology sharing between the many sub-sectors which comprise the
industry, including for example, oil and gas, pulp and paper, food and drinks,
bio-processing, industrial gases, petrochemicals, metals and minerals
processing, pharmaceuticals and fine chemicals, water and waste treatment;
Key issues addressing, with consideration of society as an entirety, such as
sustainability/renewables, new/better products, energy/global-warming issues,
improved waste processing/recycling, etc.
The proposed activities include the following elements:
Networking: to continue to identify and exploit potential synergies and to

generate new and productive partnerships;
Technology Demonstration and Transfer (including Education and Training) to
promote the more widespread adoption of best practice;
A core programme of R&D to develop new or radically improved tools and
techniques, supported within an integrating infrastructure, as illustrated
above.
The proposed new range of CAPE tools and techniques will help to deliver
significant benefits in many ways, right across the life-cycle:
In R&D:
- Increased product innovation and differentiation;
- More integrated/concurrent development of products and processes:
shortened timescales for product/process introduction;
- Radically improved new unit processes: innovative integration of
thermodynamics and fluid dynamics and of micro and nano-scale
phenomena and sub-processes, to develop novel unit processes, which are
inherently sustainable, clean, energy-efficient, “intense”, etc.;
- Closer integration between models and experimentation: improved
experimental design and measurement analysis.
In Engineering:
- More efficient and flexible processes: radically improved integration
between processes and their control, safety, environmental and utility
systems: better and more balanced processes earlier in the development
and design cycle;
- A more concurrent approach: significant reduction in the time taken to
develop new process concepts and preliminary flowsheets to achieve
greater responsiveness to the market opportunities;
- Reduced over-design, even with more complex processes and materials;
- Greater confidence of trouble-free commissioning and operations;
- Improved support for QA and the audit trail.
In Production:
- Rigorously optimized conversion of raw materials, energy, etc., leading to
radically improved operating margins;
- Flexibility and responsiveness to the market dynamics and the supply
chains;
- Advanced measurement, automation and control: consistent production of
top-quality products;
- Improved capital productivity: reduced inventory and working capital;
- Safe & clean, both for the workforce and the surrounding countryside and
population;
- More reliable and resilient; improved on-stream factors and equipment
utilization.
The impact on global competitiveness, measured by such criteria as operating

margins, productive capacity, innovation, market share, etc., will be substantial and
will offset and reverse the threats posed by developments in our major competitive
countries/regions:
“In this environment, excellence is not optional, but a survival issue. We

regard CAPE as a key enabling element in achieving this excellence and in
providing us with a tactical and strategic advantage over our competitors in
the UK, European and International marketplace”. (Air Products);
“... Single figure savings in operating costs and double figure savings in fixed
and/or working capital...” (ICI);
“Typical design margins now would be 5 to 10 per cent, compared to 25 to 40
per cent thirty years ago.” (BP Chemicals);
“... Typically 10 to 15 per cent and occasionally as much as 25 per cent ...”
(DuPont);
“The single technology that has had the biggest impact on our business in the
last decade” (Dow Chemical).
The programme will be implemented via a series of Calls for Proposals, expected
to begin early in 2002.
CAPE-21
CAPE Tools & Techniques for
the 21stCentury
A Short Overview
Tony Perris
Consultant
Computer Aided Process Engineering
CAPE-OPEN & CAPE-21

How do they fit together?
“Mix & match”

options between New tools & techniques
simulators
Information management
Executive & sharing:
Numerical Methods • Between tools
Unit Operations • Across life-cycle
Thermo Packages • (between sectors)
Internal Software Build upon & extend

Interface Standards C-O Standards
1
Agenda
Definition Phase
Implementation Phase
Participation
CAPE-21
the 21stCentury
Definition Phase
(completed)
2
The Partnership
Czech Republic: ICT (Prague), in association with SCHP
Finland: LTKK (Lappeenranta)
Hungary: TU Budapest, in association with MAVESZ
The Netherlands: Shell International Chemicals bv
Poland: ICRI (Warsaw), in association with PIPC
Russia: MUCTR (Moscow), in association with ACPP & CNIICA
Slovenia: UoM (Maribor), in association with GZS
UK: BP Chemicals
Driving Forces
3
Sustained Excellence Across the Life-cycle
CAPE is Great!
(but not great enough)
• More complex materials & mixtures

• Unsteady-state or batch operations
• More realistic/complex/detailed models, with “practical”
performance
• Exploit detailed models in operations (e.g. MBC, etc.)
• Improved integration & information-sharing
• really detailed models (e.g. incorporate CFD and/or
computational chemistry into flowsheet models)
More accurate, more detailed, but faster!!
4
Consolidation
CAPE Working Party
Re-Use Across the Life Cycle?

Process Research
special-purpose models
Models
& Data
special-purpose models Conceptual Process Design
Models
& Data
special-purpose models
Detailed Process Design
Models
special-purpose models & Data
Manufacturing
no standards
lots of “unknown” models consistent framework
lots of “lost knowledge” for model evolution
5
Share between the Sectors?
Fine
Chemicals Oil &
& Petrochem
Pharma- Oil &
ceuticals Petrochem
M Me ess
ine ta in
s
Pr
ra ls g
nic
ls
oc
ga
&
or
Water &
In
Waste Inorganics
Treatment
Fully
Treatment
Water &
Pulp &
Waste
Paper
Shared
Minerals & Technologies
Metals Food,
Processing Drinks &
Fo & D
Dairy
at s & ,
od ai
Co aint ers
, D ry
P lym
s
rin
ing
Po
k
Pharmaceuticals
Pulp & & Fine Chem
Paper Polymers,
Paints &
Coatings
Developments in IT?
• High performance computers

• Advanced information management
• Knowledge-based decision-support
• Neural computing
• Advanced software engineering
• Web-technologies & e-business
• Hybrid mechanistic/black-box models
• Advanced user interfaces
• Numerical methods
• Integration technologies
• …..!
IT has moved a long way in the last 20 years!
6
Conclusions ?
Real synergistic opportunities: the closer we
looked, the more opportunities we discovered
Some “interesting challenges”
Genuine enthusiasm to get something done
No apparent “roadblocks”
CAPE-21
the 21stCentury
The Proposed Programme

The Technical Vision
Networking
Technology Demonstration & Transfer
7
The Technical Vision
Sector-Specific Tools & Techniques
Modeling Modeling Modeling

Modeling
Environment Environment Environment
Environment
for for for
for
Product Conceptual Front
Manufacturing
& Process Process End
Operations
Research Development Engineering
Generic Capabilities
Integrating Infrastructure
6 Key Components:
Modeling Environments:
Product & Process Research
Conceptual Process Development
Front End Engineering
Manufacturing Operations
8
Modeling Environment
for
Product & Process

Research
libraries of standard models of underlying molecular- &
micro-level structures, transfer processes and phenomena,
within a supporting infrastructure, to facilitate the more
rapid development of models of products, materials and
unit processes
Heat & Mass

Chemistry, Transfer,
Biochemistry, Diffusion, etc Molecular
etc Modelling
Surfaces &
Particulates Hydrodynamics
Kinetics & Thermodynamics
Experimentation
Catalysis & Phase
Equilibria
Unit Process Model Development Framework
Multifunctional Low Energy

Units Technology
Inherently
Inherently
Safe
Clean
Technology
Technology
Novel Functional &
Materials & Intensification micro-structured
Composites & Materials
Miniaturisation
for
Conceptual Process
Development
a toolbox to facilitate the development of radically
improved whole-process structures by combining unit
processes (eg. reaction, separation and energy systems) and
their control, safety & environmental systems, etc, in novel
ways
9
for
Front End Engineering

a toolbox to facilitate a more “concurrent” approach to
front end engineering
Vendors & Regulation Client Technology Contractors &

Suppliers & Licencing Providers Subcontractors
Authorities
Concurrent Front-End Engineering

Process
Piping & Prelim Control
Layout
Safety Utilities
Batch Environmental
Operations Protection
Operability,
Flexibility Optimisation
Operating &
Commissioning FEE Safety
Procedures Information Procedures
Production
Scheduling Equipment
& Planning Design &
Rating
Uncertainty
& Design Quality
Margins Assurance
Reliability, Project
Availability & Materials Management &
Resilience Selection Evaluation
Life Project
Process
Package Cycle Management
Models & & Control
Data
Plant Design Operations

Vessels Piping Measurement Scheduling
Machines Steelwork & Control Optimisation
Electricals Civils Performance Alarm
... ... Analysis Management
... ...
for
Manufacturing Operations
provision of "intelligent" assistance to the process
operators & management, via re-use, adaptation and
exploitation of the mechanistic models developed during
process development and design and the "deep knowledge"
which they contain
Management Constraints Commercial Situation Required

Decisions Production
Energy Utilities Market Demand
Waste Stocks Patterns
Supply
Pollution Manpower Distribution
….. ….. …..
Operations Support Environment

Interactions with Supply & Distribution
Start-up, Shut down,

Condition Campaigns,
Monitoring & Trajectories
Maintenance Alarm
Prediction Management
Measurement Fault
Analysis & Detection &
Networks
Soft Sensors Diagnosis
Operator Performance
Training Models & Data Monitoring
& Optimisation
Decision Support
& Knowledge
SHE
Based Advisors
Monitoring
Production Advanced Control

Planning & & Automation
Scheduling Inventory & Supply
Chain Management
Alarm Measurement Environmental Production Maintenance

& & Control Monitoring Records System
Safety System System System
Systems
10
• Modeling, management and sharing of process
information:
• Data, drawings, sketches, reports, etc.
• Knowledge, rationale, decisions, etc.
• Models across the life-cycle
• Audit trails, QA, design warehouse, etc.
• Sharing between people, computer systems, departments,
organizations, etc.
• Incorporation of appropriate advanced IT, for example:
• Knowledge-based & decision-support systems
• Web & e-business technologies
• Hybrid mechanistic/blackbox models
• Advanced numerical methods
• Advanced user interfaces
• Interfaces to other major (CAPE or non-CAPE) systems
• Building-blocks for new capabilities
• Generic modeling & simulation issues

• Properties of materials and mixtures
• Processes involving particulate systems
• Design & operation of batch processes
• Dynamics across the Life-cycle
• Computational fluid dynamics
• Safety & environmental issues across the Life-cycle
11
Networking
and
Technology Demonstration
& Transfer
These will overlap & the best arrangements

may vary between countries?
Objectives:
Networking
• To identify and exploit potential synergies
• To generate new and productive partnerships
• To liaise with other CAPE or related activities: both within
the cluster and with other relevant communities/sectors
Technology Demonstration & Transfer

• To promote the more widespread adoption of best practice
• To maximize industrial competitiveness
12
Mechanisms?
• Website
• “Virtual Centres”
• Good practice guidelines
• Demonstrators
(developed within projects)
• Meetings, seminars & workshops
(technology- &/or sector-based)
• Courses
(incl. E&T, HEIs)
Build upon existing initiatives & mechanisms
CAPE-21
the 21stCentury
What Next ?
• Website (already exists)
• Presentation of Implementation Proposals to

EUREKA (tomorrow!)
• Calls for Project Proposals (Spring/Summer?)
13
Website
Primary mechanism for

- Keeping in touch
- Contributing/interacting
- Making new suggestions
- Joining projects/consortia
….. etc.
Please join the CAPE Discussion Forum

• Be pro-active not reactive
• If you want to be invited ….!
Calls Procedure (within each Sub-Cluster)
Discussion Paper
Website
Expression of Interest
Workshop
Outline Proposals
Review
Detailed Proposals
EUREKA COST National Framework 6 ????
14
CAPE-21
the 21stCentury
• Detailed information on website

• Register on CAPE Discussion Forum
• Feedback is welcome
• Get involved!
• Calls probably in Spring/Summer
all are welcome (Calls are OPEN)
get ready - get your EoIs in!
http://CAPE-21.ucl.org.uk
15
Simulation Systems for Water and Environment

_____________________________________________________
Prepared by:
Arthur E. Mynett
(WL|Delft Hydraulics, The Netherlands)
3.18 Simulation Systems for Water and Environment
by Arthur E. Mynett
Global Water Agenda
The industrial development and the climate change have major impact on the
availability and the quality of water and its natural (living) environment. During the
recently held World Water Forum, promoted by the World Wide Fund for Nature
(WWF), in The Hague, The Netherlands (March 2000), considerable attention was
paid to the global challenges to the environment. There are already intense
preparations for the next WWF in Osaka/Kyoto, Japan (2003), to follow up by jointly
developing technologies for changing the global challenge into sustainable solutions
for the water and the environment. To a large extent, the technologies required for
these developments are notably in the areas of information and communication
technologies - they can be seen as “driving” the developments in research and
practical applications in the “hydro sciences”.
Changing Attitudes
It may be worth to point out that within countries like The Netherlands (that
have been struggling to survive the threats of water for centuries), the philosophy
towards water and environment is changing: from “fighting against the threats of
water” to “living in (harmony in) a natural water environment”. In her opening
address to the Parliament, Queen Beatrix of The Netherlands pointed out (September
1996) that “to achieve real sustainable development, the economic growth must go
hand in hand with a careful management of the environment, our living space and the
nature”. She also emphasized that “investing in a green infrastructure is essential
for creating a high standard living and working environment”. Along the same lines,
the Dutch Advisory Committee on Water Policy for the 21st Century put forward to
consider the water a partner and to start “building with nature”. The Committee
advised to develop a new safety standard: from probability of surplus, to “risk of
inundation” (taking into account the effect of inundation as well as its economic
consequences). New systems of governance should focus on integral water
management, developing policies for trans-national river basin management. The
challenge is in bringing together the physical system, the role of government, and the
role of society at large. Water challenges are not restricted to technical issues. On the
contrary, the economic, the social and the environmental aspects also play an
increasingly important role. The primary focus is, or should be, on sustainable
utilization of all available water resources. The solutions are likely to be promoted by
the advanced use of information and communication technologies, stimulated by
international exchange and cooperation.
Changing Policies
The research policies outlined by the Global Water Partnership strongly

advocate integrated water resources management. It is pointed out that the interface
between technology and society requires specific attention. This is where decision-
support and communication tools can contribute significantly. The water-climate
dialogue requires involvement of professionals, politicians as well as “ordinary”
people.
The World Bank policies strongly advocate the need for operational
safeguards and sustainable development of water and environmental resources. The
participatory management reform has proved extremely successful (e.g. in China),
stimulating increased awareness of scarcity and availability of natural resources. The
World Bank considers a multidisciplinary approach and the involvement of
stakeholders in the decision-making process essential.
Changing Methodologies
The changing needs of society have obviously resulted in varying ways of

conducting research and in developing tools and methodologies necessary to obtain
(globally) sustainable solutions for a multitude of very practical issues. In the past,
the focus of hydraulic research institutes (like WL|Delft Hydraulics) was primarily on
trying to understand specific (isolated) physical processes involved, for example in the
design of hydraulic structures like the dikes, the waterworks and the storm surge
barriers that now protect the low-lying parts of the country. Often, the main
objectives were to grant safety against flooding or to provide adequate supply of
water for drinking and irrigation. The dominant physical processes were usually
formulated in terms of mathematical equations, while model scale experiments were
used to obtain specific coefficients for these equations or to explore the practical
engineering implications.
At present, not only physical processes, but also chemical, biological and
ecological factors have to be taken into account when researching solutions for
integrated water resources management. Many basic processes can nowadays be
simulated numerically, but processes that are not yet understood well, are often still
derived from measurements. However, the enabling technologies to do so are
nowadays often computer-based, using advanced sensor technologies or
methodologies derived from artificial intelligence (like neural networks, fuzzy logic,
etc.).
Present day computer-based systems are capable of combining various process

formulations into an integrated suite of “models”, and find their applications in
design as well as in operational control.
Future developments in research on integrated water resources management

are likely to expand even more, adding socio-economic and political considerations to
underlying physical, chemical, biological and ecological processes. Computer-based
simulation systems will (or should) become open and flexible, in order to deal with
the variety of research issues imposed upon us by society. Managing the various
knowledge sources will become increasingly complex and will require considerable
attention (and research in how best to carry out knowledge management in itself).
Sustainable Solutions
It is needless to mention that changes in research requirements and

methodologies will have major implications for the research institutes. A
multidisciplinary highly qualified staff should provide the basis for any research
institute of name. Moreover, the staff should be able to work in multidisciplinary
teams as well as in flexible and dynamic organizations. This implies that a
considerable degree of self-management should be required from the individual
researchers as well as from the teams. Here lies a major organizational challenge.
Research methodologies may shift in emphasis, relevance or suitability, but

can still be classified into four categories: 1) theoretical analyses (the “thinking
process” or “thought experiment” remains invaluable); 2) experimental
investigations (not only from physical experiments but increasingly more from
detailed numerical simulations); 3) field measurements (an abundance of data is
being provided by e.g. remote sensing technology and satellite imagery); and 4)
computer simulation (as a way of electronically encapsulating various knowledge
sources).
A joint effort is required to get “water” high on the global agenda (like
climate change) and to stimulate co-operation of all researchers in a global network.
There are still many water resources management problems to be turned into
sustainable solutions. The challenges are there, but so are the information and the
necessary communication technologies.
simulation systems for water & environment
Simulation Systems for

Water & Environment
state-of-the-art
Prof. Arthur E. Mynett

strategic research & development - WL
environmental hydroinformatics - IHE
Delft - The Netherlands
apr 2001 short course
Prof. Arthur E. Mynett Trieste - Italy, 1-3 October 2001


1
the ‘Low Lands’

(polders) ...
… sensitive to inundation

The Netherlands
with
and
without
water
management
2
struggling against the forces of nature ...
… for centuries already


‘View on Delft’
by Johannes Vermeer

3
WL | Delft Hydraulics
• technological institute
established in 1927
involved in r&d as well as
specialized consultancy
and software development
for (open) water & environment
• independent institute since 1991
350 (highly-qualified) staff


… involved in many world-wide projects ...

4
Eastern Scheldt Storm surge barrier
Experimental investigations
‘70s - ‘80s


river groynes
shipping
sedimentation
--> numerical simulations

apr 2001
‘90s - ‘00s
short course
5
numerical (HLES) simulation ...
river bank
river
centre
line
… of detailed flow / sediment / exchange processes


Delft3D software suite
apr 2001 @ www.wldelft.nl

short course
6
The Hague, NL Osaka/Kyoto

March 2001 March 2003
World Water Forum:

sustainable water management -
a global challenge to the environment


WWF
The Hague, NL Osaka/Kyoto
March 2001 March 2003
sustainable water management

… changing the global challenge
into sustainable solutions
for water and the environment ...
try WL world water game @ http://www.wldelft.nl
7
Water and Environment

in The Netherlands
the philosophy is changing:

from fighting against the threats of water …
… to living in a natural water environment
‘building with nature’


Statement by Queen Beatrix

Opening of Parliament
Sept. 1996 (1)
‘… to achieve real sustainable

development, economic growth
must go hand in hand with careful
management of the environment,
our living space and nature ...’
and ...
8
Statement by Queen Beatrix

Opening of Parliament
Sept. 1996 (2)
‘… investing in a green infrastructure

is essential for creating
a high standard living and
working environment ...’


Dutch Advisory Committee

Water Policy 21st Century (1)
• consider water a partner, not an enemy
… start ‘building with nature’
• retain and store water, rather than discharge

… include retention basins in spatial planning
• provide more space for water

… stimulate nature development
• reduce building in floodplains and coastal zones

… introduce a ‘Water Audit’
9
Dutch Advisory Committee

Water Policy 21st Century (2)
• develop a new standard for safety

… from ‘probability of exceedance’
to ‘risk of inundation’ (probability x effect)
• focus on insurance, rather than damage payment

… new government policy required
• introduce new systems of governance

… integral water management / basin approach

development of assessment
(natural) process of scenario
simulation systems implications
industrial public
involvement in participation
technological in decision- making
development processes
10
changes in land use / urbanization ...


effects of sea level rise / land subsidence

...

11
… increased precipitation
(rainfall intensity)


numerical flood simulation

… digital terrain models …
… satellite roughness images …
… advanced numerical schemes …
for protection scenario’s

12
internet-based (catchment) hydrology
E
F
F
S
L
i
s
f
l
o
o
d

integrated
the rhine, the me use ,
the scheldt
river their deltas
basin
and coastal waters
management
sche ldt
meuse
(RS + GIS
+ numerical rhine
flow simulation)
boundary
catchment area
0 2 00 km

13
laser altimetry
• combination of DGPS aeroplane positioning and
• recording signals reflected from the earth
• providing information on vegetation height


laser altimetry
• combination of DGPS aeroplane positioning and
• laser distance measuring pulses from the plane
• providing reasonably accurate digital elevation
data

14
(good) comparison with field investigations
laser altimetry field investigations

Hydraulic roughness Hydraulic roughness (kN)
kN (m) according to Ritzen & Straatsma (in prep)
40.0 40.0
20.0 20.0
10.0 10.0
5.0 5.0
2.0 2.0
1.0 1.0
0.5 0.5
0.2 0.2
0.1 0.1
0.0 0.0
N
N
0 500 m 0 500 m


remote sensing of grain-size distributions ...
… allows full analysis of river morfodynamics

15
detailed numerical simulation ...
… of morphodynamic processes

… practical application
Yamuna
River
Bangladesh

16
a technical solution is one thing …
... an economical one is yet another


Geographical Information Systems

• commonly used tool in water management
• strength in use of information layers
• including numerical flow simulation
• pre-processing of model data
–X-sectional data for 1D models
–DEM for 2D modelling
• post-processing of simulation results
–flood depth maps / animations
–damage assessment
17
numerical flow simulation
2D overland flow module
<--fully coupled -->
1D network / canal system


flooding simulation / inundation
apr 2001 short course Trieste - Italy,

Prof. Arthur E. Mynett 1-3 October 2001
18
flood early warning systems (e.g. Pakistan)


urban storm water drainage

overflows
open channels
sewer pipes
urban catchments
park lands
urban areas
E990608e

19
urban drainage and inundation - Delft-urban


City of Glenroy (Australia) - Lawson & Trelor

20
GIS / aerial photo maps for inundation display


water quality modeling

… pollution control …
… environmental implications …
… early warning (harmful blooms)…
supports impact assessment

21
urban water network - Taihu Lake, China


water quality impact - Taihu Lake, China

22
Delft3D
3D modeling of water quality processes ...
… for False Bay, South Africa

apr 2001 (by
shortCSIR)
course

using 3D numerical simulations ...
… for environmental impact assessment

23
modeling 3D water quality processes ...

3D
Transport of pollutants in Tokyo Bay

Courtesy of KAJIMA Corporation - Japan

satellite measurements of water temperature, turbidity, ...

…
North Sea
Delft
… enable monitoring of water (quality) conditions

24
ecological modeling
… primary production assessment …
… habitat evaluation …
… landscape prediction …
under rapid development

… individual based simulation …
… evolutionary computing …

Venice Lagoon
Typical example of different
scales in ecological modeling:
Hydrodynamic model (Delft3D) on
dense finite element grid
for detailed tidal simulation
Ecological model (Delft3D-ECO)
on coarse finite difference grid
for tidally averaged evolution
over (multiple) years

25
Venice Lagoon
diversion of river
inflows centuries ago
gradual migration from a

salt marsh into a
shallow salt water lake
increased loads
of nutrients

Venice Lagoon Ulva filaments attach to

substratum (e.g sandy
bottom) and are therefore
not washed out to the
channels
long life-cycles,
accumulating nutrients
bigger filaments, more

resistance to flow
filaments are torn off with

high shear stress
sudden collapse at high
temperatures, neap
tides and no winds
26



27
modeling paradigms ...

… ‘traditionally’ based on
mathematical
(conservation) principles, (CFD) …
more recently also ...

… ‘data-oriented’ approaches
(NN, GP, Fuzzy Logic, CA, …)

from empirical approaches ...
(to survive the forces of nature)

28
… to real time video monitoring of shoreline

processes
5 video camera’s
breaker zone plan view
(for better understanding of coastal resilience)


if you want REAL answers ...

… detailed flow simulation (HLES) …
… morphodynamic processes …
… behaviour of natural river systems …
… coastal zone evolution ...
… water quality aspects …
… ecological implications ...
apr 2001
… and more ...
short course
29
… check out Delft(3D) software suite
apr 2001 @ www.wldelft.nl

short course

continuous development
… open modeling system …
… data-model integration …
… calibration / validation ...
… ecological modules …
… cellular automata ...
… expert systems …
WL | Delft Hydraulics
software systems
30
in summary:
… global problems related to water
& environment are increasing …
… but so are global capabilities
of advanced IC technologies
(hydroinformatics) ...
joint effort!
Prof Arthur E Mynett Trieste - Italy, 1-3 October 2001
31
Process Synthesis: State-of-the-art and Future Trends

_____________________________________________________
Prepared by:
Rafiqul Gani
(Technical University of Denmark, Denmark)
3.19 Process Synthesis: State-of-the-art and Future Trends
by Rafiqul Gani
Abstract
The presentation starts by providing some motivation for process synthesis and
by setting the problem definition and browsing different solution approaches. At the
end issues/needs, tools and future trends are discussed.
The tools needed for performing process synthesis are: 1) process simulator
(steady state, dynamic) and modeling tool; 2) solvers (NLP, MINLP, AE, DAE, etc.);
3) flowsheet generation tool (process synthesis); 4) CAMD (solvent selection/design);
5) physical properties database (>13000 compounds); 6) environmental properties
database; 7) materials database; 8) properties estimation tools (pure component and
mixture properties); and 9) impact assessment tools. Some important issues related
to these tools are discussed.
In conclusion, the properties can be made to play various roles in

process/product/operation design/synthesis. Process synthesis problems require the
solution of a number of inter-related problems and the integration helps to save time.
Reverse problem and simultaneous solution approach may be able to expand the
application range of current tools and solve future synthesis problems. In order to
obtain the desired fruits from the product tree, modeling and simulation roles need to
be played more efficiently.
C APEC
Process synthesis: State-of-the-art and

future trends
Rafiqul Gani
CAPEC, Department of Chemical Engineering,
DTU, DK-2800 Lyngby, Denmark
http://www.capec.kt.dtu.dk
OUTLINE
• Motivation
• Problem definition
• Solution approaches
• Issues/needs & tools
• Future trends
• Conclusions
Process synthesis: State-of -the-art and future trends 2

Motivation - I C APEC
The Product Tree

The objective
(challenge) is to
identify the
important fruits
(products), the
optimal path to
reach them, the
feasibility of
process, …..
Conceptual Design
Chemical Process Construction Operating
Business Unit
Research Engineering Company Company
idea for new
information about proposal for
compound/
novel compound process
market strategy
improvement
BU definition of
1 obejctive y objective
y idea of production
amount
state of the CR preliminary PE preliminary

market 1 study 1 study y estimated costs
y estimated schedule
y patents
y description of synthesis
path
y first process description
BU decision on
y analysis methods for
2 process schedule product, product quality,
etc.
y first safety considerations
conceptual
PE
y description of the process process
2
y PFD and pre-P&ID design
y mass and energy balances
y datasheets for major units
y site and installation plan

What happens after conceptual design?
Chemical Process Construction Operating
Business Unit
Research Engineering Company Company
y description of the process
y PFD and pre-P&ID
y mass and energy balances detailed
y datasheets for major units PE
process
y site and installation plan 3
design
y P&ID
y data sheets
y equipment
decision on
BU drawings
project
4 y piping
continuation
specification
y installation plan
y building plan
y P&ID engineering y plant modell
CC
y data sheets and design and
1
equipment drawings construction
y mass and energy
balances commis- commis-
y information about CC OC
sioning sioning,
process at steady state 2 1
hand-over hand-over
y comments on startup
and shutdown
operation
y plant OC
and
y plant documentation 2
maintenance
OC decom-
3 missioning
Typical Design Problem - Requires the solution

of a number of inter-related sub-problems
Process or Product
INPUT OUTPUT
?
Operation or Life-cycle
Inputs and outputs may be known but flow sheet, equipment

parameters, condition of operation, ... are unknown !
Solution approaches: knowledge-based, mathematical,
”hybrid”
Properties Generate Modeling & Analysis
& Behavior Alternatives Simulation
Chemicals, Screening, Energy,

Flowsheet, Design Environmental
Species Design Impact
Problem Definition -I
The forward problem

Given, raw materials & product
specifications (identity & quality),
determine the process and the conditions
of operation
The reverse problem
Given, the product specifications,
product quality& a list of equipments,
determine the sequence of operations,
the conditions of operation and the
product identity
Mathematical Formulation
• Process/Product Synthesis
FOBJ = min {Cty + f(x)}
s.t. x, y
h1 (x, y) = 0 Process model
h2 (x) = 0 Process constraints
g1 (x) ≤ 0 “Other” constraints
g2 (x, y) ≤ 0
By+Cx≤d Alternatives (MSA, EA,
unit operations, ….)
• Existing process (retrofit problem)
– Variables are fixed
– Problem more constrained (less degrees of freedom)
– More difficult to solve ?
Solution Approaches - I
Heuristic/knowledge-based: satisfy only the constraints

s.t. x, y Process Graphical
h1 (x, y) = 0 Simulation Solution
h2 (x) = 0 +
g1 (x) ≤ 0 + Optimizer
g2 (x, y) ≤ 0
By+Cx≤d
Mathematical Programming: solve all the optimization

problem with process model included or solved separately
Solution Approaches - II
s.t. x, y Process Graphical
h1 (x, y) = 0 Simulation Solution
h2 (x) = 0 +
g1 (x) ≤ 0 + Optimizer
g2 (x, y) ≤ 0
By+Cx≤d
Hybrid Appraoch: define search space through

heuristic/knowledge-based & then apply the mathematical
programming approach to solve a well-defined optimization
problem (x is bounded and dimension of y reduced)

Issues/needs & tools - I
• Optimal Hot and Cold Utilities
matching Hot Streams In

between hot Heat
Exchanger
and cold Network
streams to Cold Streams In

minimize
Plant Products
utility Raw Materials Unit Operations &
consumption By-Products
• Minimum Cold Streams Out

number of
heat
exchangers Hot Streams Out
needed
The CLEANER Production Strategy:

A Process Integration Approach to Waste Reduction and Energy Conservation
(Dunn et al.)
CLEANER Design
Design Strategy:
for Waste Reduction and Energy Conservation
COMBINING
LOWER
Systems Source-Sink Stream
EMISSIONS
Mapping Diagrams Path Diagrams
Analysis Representation Diagrams
AND
Tools: NETWORKED
ENERGY
RECOVERY
Process Integration End-of-Pipe Methods In-Plant Design Methods
Design Methodologies:
MEN REAMEN HISEN EISEN MSN HEN WIN HIWAMIN EIWAMIN MSN
Unit
Operations
Targeted:
• Adsorbers • Condensers • Reverse Osmosis • Heat Exchangers • Adsorbers • Condensers • Reverse Osmosis
• Absorption Columns • Evaporators • Pervaporation • Heat Pumps • Absorption Columns • Evaporators • Pervaporation
• Liquid-Liquid Extraction • Dryers • Boilers • Liquid-Liquid • Dryers
Units • Crystallizers • Cooling Towers Extraction Units • Crystallizers
• Ion Exchange Columns • Compressors • Ion Exchange • Heat Exchangers 12
• Stripper Columns • Vacuum Pumps Columns • Compressors
• Stripper Columns • Vacuum Pumps
Issues/needs & tools - II
Azeotropic separation process synthesis, design & analysis
How to identify a feasible configuration & design? 13
Issues/needs & tools - III

A B
S6
2
4 A
6 B
8 C
10
12
D
14 E
16
18
20
22 C
24
26
28 S3
30
32 D
34
36
S1
38
40
42
44
S4
46
48 S7
49
50
DISTILLATION EXPANDER COMPRESSOR
S2 PERVAPORATOR
S5
Hybrid separation
sequence Distillation column
sequence
How to identify feasible separation techniques? Optimal design? 14

Issues/needs & tools - IV
- System: H2O - (l)Asparagine -
Alanine - Serine Design a process to
- Products: (l)Asparagine, recover all the three
Alanine, Serine
- Solubility description: organic salts
Solubility product-
(l)Asparagine, Alanine,
Serine
- Number of chemical species: 12
3 6 10
- Phase diagram type: quaternary 1 2 4 7 8
Cryst. Cryst. Cryst.
- Thermodynamic model: Mixer
373.15 K
Mixer
313.15 K 343.15 K
Electrolyte NRTL 5 9 12 11
Alanine L-Asp Serine
Splitter
14
13
Purge
How to generate feasible alternatives? How many? 15
Issues/needs & tools – V: Superstructure

Y18
Separation of binary mixture DEC Y19
Y20 Y13
Y21 Y14
Y22 Y15
Y23
Y6
Y8
Y1 Y9
D2
Y2 Y7
Feed
D1
Y3
Y10
Y11
Y12 Y16
Y4
Y17
EX
Y5
Y24
Solvent1 Y25+1 Y
Solvent make up Solvent2 Y25+2

.
.
.
Y25+N
SolventN
How to identify feasible separation techniques & solvents? Optimal design? 16

Issues/needs & tools - VI
Synthesis of batch
F3 operations & design
F1
1. Charge Feed (open
F4 F1 & close F2)
Reactor
2. Close F1
3. Heat until
F2
temperature = 340 K
Reaction: A → B
4. Control temperature
Maximum conversion at 340 K
of 50% A at T = 340 K 5. Charge solvent by
Extract B from reactor opening F3
with a solvent! 6. Extract B by opening
Solvent ID and effects F4
need to be modeled 7. …….
How to generate alternative operational routes? 17
Roles of Process (Property) Models - I

Design
parameters Synthesis &
Simulation Design
Raw Results
material Iterative approach
Process Model
Product
T, P, X,
compounds Properties
Property Model
Forward Problem: Service Role for

Process (Property) Model
Roles of Process (Property) Models - II
Design
Simulation Design
Raw Results
material Iterative approach
Process Model
Product
T, P, X,
compounds Properties
Design targets &
Property Model feasibility
Forward Problem: Service & Advice Role

for Property Model(s)
Remove redundant alternatives, Define upper & lower bounds 19
Availability of needed tools

Which types of tools are used? • Synthesis tools
When are they used? – Equipment
– Flowsheet
Simulation tool – Separation agent
• Collection tools
– Databases
– Libraries
Synthesis tool Analysis tool – Repositories
• Simulation tools
– Models
• Analysis tools
Collection tool – Physical behavior
– Safety
– Costing

Tools Needed
• Process Simulator (steady state, dynamic) &
Modelling Tool
• Solvers (NLP, MINLP, AE, DAE, etc.)
• Flowsheet generation tool (process synthesis)
• CAMD (solvent selection/design)
• Physical properties database (> 13000 compounds)
• Environmental properties database
• Materials database
• Properties estimation tool (Pure component &
mixture properties)
• Impact Assessment tools
Basis for tools integration

Synthesis/Design: Determine T, P, x such that the
process satisfies the specified objectives
Control: Determine the sensitivities of T, P, x in
order to design the control system
Energy: Determine H(T, P, x) to compute the energy
requirements
Environmental Impact: Identify environmental
problems through x
Economy: Cost of operation, equipment are
functions of T, P, x
T, P, x Property Properties
chemicals Model Derivatives

TOOL BOXES
ICAS
PROBLEM DEFINITION
Flowsheet Design / Synthesis Analysis
ADD TO THE SYSTEM Components / Reactions
Solvent/Fluid Energy
Units of Measure
New Components
(Property Prediction) Constitutive Models Equipment Environmental
What to Solve
Method of Solution Flowsheet Control
New Reactions
Set/Initialize Variables Control
Output (Detail/Form) Thermodynamic
New Models
(Model Generation)
Parameter Estimation Property
Thermo-model Phase Diagrams
DATABANKS INFORMATION Expert System
Kinetic Model
STORAGE
SIMULATOR
MANAGER
Model Equations Adaptation Analysis Solvers
Balance Equations Linearization Degrees of Freedom AE / ODE / DAE
Constraint Equations Reduction Index / Sparse Pattern PDE
Constitutive relations Identification Partitioning / Ordering LP / NLP
Process synthesis: State-of -the-art and future

RHStrends MILP / MINLP
23
RHS for the units that are solved together X
Example 2. Estimation of the normal boiling point of Pyrene
(Experimental value: Tb = 677.15)
First-order Groups Occurrences Contribution

aC (fused with arom. ring) 6 1.7324x6
aCH 10 0.8365x10
ΣiNiTb1i = 18.7593
Tb = 222.543ln(18.7593) = 652.43 K
(first-order approx., error: 24.72 K)
No second-order groups are involved
Third-order Groups Occurrences Contribution
AROM.FUSED[3] 2 0.0402x2
AROM.FUSED[4p] 2 0.9126x2
ΣkOkTb3k = 1.9056
Tb = 222.543ln(18.7593+1.9056) = 673.96 K
(third-order approx., error: 3.19 K)
Estimation through Joback and Reid [1]: 651.56 K
error: -24.41 K
Property estimation is critical and needs to be done before problem solution 24

Computational issues: Derivatives C A P E C
• In process design, simulation and optimization property models
are required to have continuous first, second and even third order
derivatives
• Property models must be continuous and well behaved within the
region bounded by (P,T,z)
Example: Energy optimization of a flash drum

V, y, HV min Q
P ,T
s.t. β = constant value

F, z, HF P, T [
T ∈ Tlower , Tupper ]
P ∈ [Plower , Pupper ]
Q F ⋅ z i = V ⋅ y i + L ⋅ x i ; i = 1, NC
y i = K i (P, T, x, y) ⋅ x i ; i = 1, NC
L, x, HL F ⋅ HF + Q = V ⋅ Hv + L ⋅ HL
C APEC
Computational issues: Derivatives
The Lagrange function
Process (property)
L( X , λ , µ ) = Q( X ) + ∑ hi ( X ) ⋅ λi + ∑ g i ( X ) ⋅ µ i
models
At the optimal condition, the necessary and sufficient
Kuhn-Tucker conditions must be satisfied
∇L X ( X ∗ , λ∗ , µ ∗ ) = ∇Q ( X ∗ ) + ∇h( X ∗ ) ⋅ λ∗ + ∇g ( X ∗ ) ⋅ µ ∗ = 0 dP/dX
µ T ⋅ g ( X ∗ ) = 0, µ ≥ 0
g ( X ∗ ) ≤ 0, h(X ∗ ) = 0
∇ 2XX L( X ∗ ) = positive definite Hessian d2P/dX2
2  ∂ ln ϕ 
Energy balance : H = H + H H = − R ⋅ T ⋅  ∂T 
ig R R
  P,x

Roles of Property Models in Design
Design
Simulation Design
Raw Results
material
Process Model Problem size reduced &
does not need property
Product
N-M model for solution!
variables Properties &
M variables
of Y from Y
Property Model Vector Y (N):
T, P, X,
Iterative approach compounds
Reverse Problem: Service, Advice & Solve
Roles for Property (process) Models
Future trends: Problem reformulation but not model simplification 27
Definition of driving force parameter

100 S12s = 100* f12 100
fij = yi - xi
Secondary separation efficiency S = 100 * (θ1 − θ 2 )
P
12
= xi βij / (1 + xi (βij - 1))
- xi
Primary separation efficiency
Ss12 Sp12
βij = f(T, P, x, y, θ)
Therefore, for fixed P &

θ, driving forces and
operating lines can be
0 0 visualized in the same 2-
0 x(1) or y(1) 1 dimensional plot
Process models consist of balance, constraint and constitutive
equations. The driving force model equations represent the
constraint and constitutive equations while the balance
equations represents the process operating lines
Future trends: Use of a driving-force-based approach 28

Hybrid Separation: Driving force
Secondary Separation Efficiency, Methanol MTBE
0.30
0.25
0.20
ABS(yi-xi)
0.15
Pervapo- 0.10
Distillation
ration column 1
0.05
0.00
0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00
Liquid Composition, Mole Fraction Methanol
Separation by single distillation operation not

feasible; hybrid separation schemes (solvent based
extraction or distillation plus pervaporation or
pressure swing distillation) feasible
Hybrid Separation: Optimal Design

Superstructure representing various alternatives One hybrid separation scheme
Y18
DEC Y19
Y20 S6
Y13
Y21 Y14 1
Y22 Y15 2
4
Y23 P1
6
8
Y6 10
Y8 12
14
Y1 Y9 16
D2
Y2 Y7 18
Feed 20
D1 22
Y3 24
Y10 26
28 S3
Y11 30
32
34
Y12 Y16
36
Y4 S1
38
Y17 40
EX 42
44
S4
Y5 P2 46
48 S7
49
Y24
50
DISTILLATION EXPANDER COMPRESSOR
Solvent1 Y25+1 Y25
S2 PERVAPORATOR
S5
Solvent make up Solvent2 Y25+2
.
.
.
Y25+N
SolventN
Distillation plus pervaporation requires 34.5 % less

energy if the product from the first distillation = 62%
MTBE. Distillation columns in both schemes optimized
in terms of intersection of operating lines
Another Example: Distillation Train
A B
Secondary Separation Efficiencies at P=1 atm.
0.3
A
B
0.25
C
D
E
0.2
Propane iButane
iButane nButane
SSE
0.15 C
iPentane nButane
nPentane iPentane
0.1
D
0.05
0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Liquid composition, mole fractions of the lightest com pounds
Energy saving: 16.9 % (also gives higher purity products)
Identification of Feasible Separation Techniques
For each binary pair,

1. Compute for property
k, Bij = pik / pjk
2. If Bij > θ, separation
technique k is feasible
Property differences identify feasible separation techniques 32

Visualization of Synthesis & Design
- System: H2O - (l)Asparagine -
Alanine - Serine
- Products: (l)Asparagine,
Alanine, Serine
- Solubility description:
Solubility product- 8
(l)Asparagine, Alanine,
11
Serine 4
- Number of chemical species: 12 2
- Phase diagram type: quaternary 1
- Thermodynamic model:
Electrolyte NRTL
3 6 10
Simultaneous problem 1
Mixer
2 Cryst. 4
Mixer
7 Cryst. 8 Cryst.
solution and visualization

373.15 K 313.15 K 343.15 K
5 9 12 11
for batch & continuous Alanine L-Asp Serine
operations/processes 14
Splitter
13
Trans IChemE (2000), C&CE (2000) Purge
CAMD Framework
Pre-design Design (Start)
Interpretation to A set of building blocks: A collection of group

"I want acyclic input/constraints
CH3, CH2, CH, C, OH, vectors like:
alcohols, ketones, CH3CO, CH2CO, CHO, 3 CH3, 1 CH2, 1 CH,
aldehydes and ethers CH3O, CH2O, CH-O 1 CH2O
with solvent properties +
similar to Benzene" A set of numerical All group vectors
constraints satisfy constraints
Design (Higher levels) Start of Post-design

2.order Refined property CH2 CH2 CH3
CH2 CH2 CH3
group CH3 O CH estimation. Ability to CH3 O CH
estimate additional CH3

CH3
properties or use
CH3
CH3 alternative methods.
Group from CH2 CH CH3
CH2 CH CH3
other GCA CH3 O CH2
Rescreening against CH3 O CH2
method constraints.

Molecule Generation
Level 3 Level 4
H H H H H H H H H H H H C C C C C C C O O
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
H 0 1
C 1 1 1 0 1
C 1 1 1 0 1
C 1 1 1 0 1
C 1 1 0 2
C 1 2 0 1
C 1 0 1 2
C 1 1 1 1 0
O 2 0 O
CAMD Solution Step

Reverse Problem: Retrofit Design
NP = f (K, RR, xD, xB)
Np= f(FdMax(K(α), Rmin), C)
NP
1. Given NP & C, determine FdMax

and then upper & lower limits of α
2. Given limits of α, find the set of
FdMax C binary pairs and pressure that
match the desired range
FdMax = d( x α / (1 + x (α - 1)))/dx -1
Composition-free retrofit design of distillation column 37
Problem Solution
Given: Find (Step 1): Solution:
NP = 60 FDi|Max ~ 0.07 Butane –
iButane
NF = 33-38 RRmin ~ 6.4
P = 5 atm
Desired: Find (Step 2): FDi|Max 0.074
XB,HK = 0.995 Binary mixtures α = 1.33 – 1.34
with α ~ 1.3 – 1.4
XD,LK = 0.995 NF = 33
Operating
Conditions
Composition-free retrofit design of distillation column 38
C APEC
Other examples of reverse problem
Consider the reverse problem of simulation – given the
design variables, solve the process model equations to
determine the corresponding property values
Heat Exchanger: For assumed U and given A, Q & F,
determine ∆T and then the property (design) target value
for ∆H
For given ∆T and ∆H, generate list of process fluids that
satisfy the desired targets
Note that in the 1st step, calculations are composition
independent & 2nd step is reverse of property prediction!
C APEC
Other examples of reverse problem
Consider the reverse problem of simulation – given the
design variables, solve the process model equations to
determine the corresponding property values
Mass Exchange Operation: Given flow, mass of solute

to be recovered, determine needed property (design)
target value for solubility
For given solubility, generate list of solvents and the
operating temperature that satisfy the desired target
Note that in the 1st step, calculation is composition
independent & 2nd step is reverse of property prediction

Future Trends: Simultaneous solution approach
Determine: The
Given : Models sequence of
Operation operations &
Heat Mass streams at optimal
Exchange Exchange performance criteria
Mixing Reaction Simultaneous solution approach

where the process model &
Stream property model equations are
Bubble- Dew- decomposed
point point
Solution provides model,
Performance Criteria, flowsheet & design
product specification, ... simultaneously!
Composition Free Design

• Mix 5 streams each with 50
compounds
• Separate the mixed stream

into five products in a
Design Algorithm: distillation column
I. Generate phase
diagrams (bL vs. bV, bL, bV * Find the optimal design:
vs. T & aL, aV vs. T) - Determine the a and b
II. Draw operating lines parameters for the total
and determine the number mixture & design targets
of trays
- Determine the K-values for
III. For each tray each compound and the
determine T, bL, bV and the
corresponding aL, aV (figure column temperatures
not shown) - Solve the process model for the
IV. Generate compositions compositions
and equilibrium constants - Use these results in rigorous
for each tray and compound model (saving= 50% to 90%)
Conclusions
* Properties can be made to play various roles
in process/product/operation design/synthesis.
* Process synthesis problems require the
solution of a number of inter-related problems
and integration saves time of the engineer.
•Reverse problem & simultaneous solution
approach may be able to expand the
application range of current tools and solve
future synthesis problems.
• In order to obtain the desired fruits from the
product tree, modeling & simulation roles need
to be played more efficiently.
Interaction between Process Simulation and Process

Integration: Process Optimization
_____________________________________________________
Prepared by:
Zdravko Kravanja and Zorka Novak Pintarič

(University of Maribor, Slovenia)
3.20 Interaction between Process Simulation and Process Integration:
Process Optimization
by Zdravko Kravanja and Zorka Novak Pintarič
Abstract
Process integration is not only a pinch technology and a heat exchanger

network optimization; it has much more to offer. This presentation will focus on
process integration technologies and their significant use of mathematical
programming and optimization methods thus resulting in greater breadth of
applications in areas such as minimization of flue gas emissions, water consumption
minimization and operability of processes and site utility systems.
Zdravko Kravanja
1-3 October 2001 The Role of Process Simulation in Sustainable Industrial Development Process
ICS-UNIDO Trieste, Italy
Interaction between Process

Simulation and Process
Integration: Process Optimization
Zdravko Kravanja and Zorka Novak Pintarič
Faculty of Chemistry and Chemical Engineering, University of
Maribor, Smetanova 17, P.O.Box 219, SI-2000 Maribor, Slovenia
Key idea for today and tomorrow

In sustainable development practice
the traditional use of optimization
techniques and tools is not sufficient
unless its efficiency is consistently
upgraded with
eco-centric and social-justice principles
Informacijska tehnologija 1
Zdravko Kravanja
Process optimization in sustainable

industrial development
Introduction
Sustainability in mathematical programming
Applications :
• Minimization of utility consumption
• Flexibility
• Waste water treatment
• Utility plants
Conclusions
Introduction - incentives for

sustainable development
Main problems that have to be
circumvented:
• Population growth
• Limited resources
• Environmental and society destruction
Answer: Sustainable development
Zdravko Kravanja
View of Nature Strategies
Eco-centric 3
Expanded- 2
anthropozentric 3 Sufficiency
2 Consistency
Narrow 1 1 Efficiency
anthropozentric
1 2 3 Principle of Justice
Just Reward for Work
Respect for Private Property
Fair Distribution of Goods
Figure 1: Sustainability matrix (M. F. Jischa, Chem. Eng. Technol. 21, 1998)
Environmental Aspects (Voss, 1994):
Consummation rates of renewable resources < their

regeneration rates
Material brought into the environment < carrying capacity of the
ecosystem -> min emission of pollutant
Non-renewable resources only if future generation would not be
compromised -> min of renewable resources
In addition:
Tolerable population growth
Environmentally friendly innovation
Zdravko Kravanja
What is the respective role of the optimization of

processes and other systems?
To meet the mentioned challenges in the

most efficient, consistent and sufficient
way: (one of possible statements)
Efficient means optimal

Consistent means feasible with respect to
“eco-centric” constraints
Sufficient means balanced or meeting
demands with fair distribution of goods
Inherently different but inter-related scales

of innovations:
From microsystems (e.g. nanotechnology,
molecular modeling) to
Industrial plants (cleaner processes) to
Local and global consumption of goods
(global eco-balanced and just supply chain
management ?)
Zdravko Kravanja
Great accomplishment in PSE (Grossmann

and Westerberg)
Process Design
• Synthesis of energy recovery networks
• Synthesis of distillation systems (azeotropic)
• Synthesis of reactor networks
• Hierarchical decomposition of flow sheets
• Superstructure optimization
• Design of multiproduct batch plants
Process Operations
• Scheduling of process networks
• Multiperiod planning and optimization
• Data reconciliation
• Real-time optimization
• Flexibility measures
• Fault diagnosis
Great accomplishment in PSE (Grossmann

and Westerberg) (cont.)
Process Control
• Modeling predictive control
• Controllability measures
• Robust control
• Non-linear control
• Statistical process control
• Process monitoring
• Thermodynamics-based control
Supporting tools
• Sequential modular simulation
• Equation-based process simulation
• AL/Expert systems
• Large-scale nonlinear programming (NLP)
• Optimization of differential algebraic equations (DAEs)
• Mixed-integer nonlinear programming (MINLP)
• Global optimization
Zdravko Kravanja
Difficulties in innovation of PSE tools:
Tools are not yet developed to the extent to

meet the expectation of industrial users and
probably v.v.
Even if they were, difficulties with:
• Modeling (lots of exotic unit operations and
processes, more detailed reaction kinetics
usually unknown, etc.)
• Data reconciliation when insufficient
measurements
Trends in the current and future PSE

activities:
More sophisticated knowledge of chemistry
and engineering systems
Collaborative team-work of professionals with
different background
Large impacts of emerging IT
Efficiency and scope of the tools is improving
and widening
Zdravko Kravanja
Urgent task: Integrated framework for sustainable

process synthesis and retrofit based on optimization
engine:
• Heat and energy integration
• Flexibility
• Benign environmental impact
• Controllability
• Inherent safety
• Socio-technical principles
• Integration of molecular modeling in the framework to predict
new compounds to reduce the production and emission of
hazard compounds
19 socio-technical principles for system design

(Chris W. Clegg, Elsevier Science Ltd., 2000):
• Design is systemic
• Values and mindsets are central to design
• Design involves making choices
• Design should reflect the needs of the business, its users and their managers
• Design is an extended social process
• Design is socially shaped
• Design is contingent
• Core processes should be integrated
• Design entails multiple task allocations between and amongst humans and machines
• System components should be congruent
• Systems should be simple and make problems visible
• Problems should be controlled at source
• The means of undertaking tasks should be flexibly specified
• Design practice is itself a socio-technical system
• Systems and their design should be owned by their managers and their users
• Evaluation is an essential aspect of design
• Design involves multidisciplinary education
• Resources and support are required for design
• System design involves political processes
Zdravko Kravanja
Mathematical-programming-based
optimization
Objectives and advantages:
• Feasibility (meet constraints)
• Optimality
Features:
• Space of alternatives is large
• Process optimization is iterative
• multilevel optimization
• different levels of complexity
• Discrete and continuous decisions
• Simultaneously by MINLP
• Optimal trade-offs between operational plus investment costs, production
income and environmental loss
Optimization criteria
• Technical
• Economic
• Upgraded with sustainability measures !
How to incorporate the principles of sustainability

systematicaly in the design and synthesis of chemical
processes?
• Development of sustainability metrics (e.g. AIChE/Center for
Waste Reduction Technologies):
• Mass intensity
• Energy intensity
• Greenhouse gases
• Photochemical ozone creating potential
• Acidification
• Water usage
• Human health
• Development of methods and strategies for multi-
objective optimization
• cost-benefit analysis
• generation of noninferior (Pareto) solutions (Grossmann et al., 1982)
• generation of the value (utility) function (Novak and Kravanja, under
development)
• Generation of integrated software tool for optimal
design and synthesis of sustainable chemical processes
Zdravko Kravanja
Three steps of the mathematical

programming approach
• Definition of the system and generation of structure

or superstructure of environmentally benign
alternatives
• Development model formulation for the postulated
system (super)structure
• Solution of a defined model by suitable optimization
technique and strategy
Definition of the system and generation of

(super)structure
Concentric borders of different subsystems
Simultaneous vs. sequential solution procedure
• Exploit interactions by the simultaneous approach (designs can be
better if we can asses the effects of different aspects on the overall process
performances)
• Mathematical representation may become too complex
Generation of superstructure
• Selection of alternatives
• Different technologies and processes
– Process units
• Different types
• Standard dimensions
• Different material
Superstructure unit representation by process units and
their interconnection nodes
Zdravko Kravanja
MINLP model formulation for flow sheet

superstructures
a) max z = cTy + f(x)
b) s.t h(x) = 0
c) g(x) ≤ 0
d) By + Cx ≤ b
x ∈ X = {x ∈ Rn: xLO ≤ x ≤ xUP }
y ∈ Y = {0,1}m
a) Objective function as a real-world economic function (cost benefit approach):
Max Profit = Production income - Raw material cost - Utility cost

- Investment cost – Environmental loss
b) Equality constraints: mass and energy balances, design equations
c) and d) Inequality constraints: product specifications, operational, environmental

and feasibility constraints, logical disjunctive constraints for selection of alternatives
Modeling
• Still the most important

• Most of engineering problems can be represented
mathematically in different ways
• Character of solutions usually depends on the
modeling incentives for innovative
• Plant technology
• Economic efficiency and
• Environmental sustainability
Zdravko Kravanja
Solving mathematical programming

problems
• Different levels of mathematical programming
problems:
LP, NLP, MILP, MINLP, MIDP, logic-based
programming
• Different optimization techniques, e.g. for MINLP:
• Generalized Benders Decomposition method (GBD)
(Benders, 1962 and Geoffrion, 1972)
• Outer-Approximation method (OA)
(Duran and Grossmann, 1986);
• Extended Cutting Plane method (ECP)
(Westerlund and Pettersson, 1995)
When mathematical representation become

too complex
Decomposition techniques:
• M/D strategy by Kocis and Grossmann (1989)
• The hierarchical multilevel MINLP can serve to decompose the
problem MINLP (e.g. Kravanja and Grossmann, 1997)
Disjunctive modeling with convex hull formulation to
handle combinatorial discrete decisions in more robust way
alternatives (Turkay and Grossmann, 1996).
Hybrid modeling environment (procedures for implicit
models in EO optimizers)
Combined solution strategy - MINLP/Analysis approach
(Pahor, Iršič and Kravanja, PSE-2000)
Zdravko Kravanja
Solution strategy
GENERATION of alternatives
Pre-screening
Mathematical Programming:
OPTIMIZATION
Alternatives Parameters
- selection of units - temperatures
- connectivity - flows
- environmental - pressures, etc.
CONSTRAINTS Evaluation
… environmental… step
Optimal System
ANALYSIS
Figure 2: Solution strategy using MINLP-Analysis approach
Software optimization tools

MIPSYN (Kravanja and Grossmann, 2001):
• Synthesis of reactor/separator networks
• Simultaneous heat/energy integration
• Simultaneous synthesis of heat integrated HEN
Interfaces (Grossmann, 2001)

Many useful specific applications:
• Design, short-term scheduling of batch plants
• Supply chain of continuous networks
• Toxicology consideration in process synthesis
• Synthesis of heat integrated HEN
• Optimal design of distributed wastewater treatment networks
Aspen Water (AspenTech, 2001) – an integrated modeling and synthesis tool

Optimization of process water and effluent systems:
• Optimization of side-wide water usage
• Optimization of network cost
• Used-specified constraints (purity standards, effluent requirement, plant layout)
• Database for treatment options

Zdravko Kravanja
Environmental application:
Simultaneous Heat Integration and
Optimization/Synthesis of Processes
Incentives for the simultaneous optimization/synthesis
significant profit can be obtained because

interactions between sub-systems can be exploited in
the simultaneous approach
in the case of simultaneous heat integration Lang et
al. found out that overall conversion increases which
save not only utility consumption but also raw
material
Different simultaneous heat integration

models
Utility targeting model for the simultaneous heat
integration by Duran and Grossmann (1986)
• very robust in the simultaneous optimization
• may be trapped in poor local solutions in the case of isothermal streams
NLP area targeting simultaneous model for HEN by Yee,

Grossmann and Kravanja (1990)
Simultaneous MINLP synthesis model for HEN by Yee
and Grossmann (1990)
• different constraints on the network design can be easily imposed: no
stream splits, forbidden matches, restricted or required matches
• gave rise to different extensions
Zdravko Kravanja
Implicit area and utility targeting model for HEN by

Kravanja and Glavic (1997)
Disjunctive model based on Duran’s model by
Grossmann, Yeomans and Kravanja (1998) – extensions:
• reduced MINLP model for isothermal streams only (1998)
• hybrid Duran-disjunctive model (new)
Disjunctive modified model for heat integrated HEN

comprising different exchanger types (Soršak and
Kravanja, 2001)
Extension to retrofit of HEN (Yee and Grossmann, 1991)
comprising different exchanger types (Soršak and
Kravanja, under development)
Synthesis of heat integrated HEN

comprising different exchanger types
(Soršak and Kravanja, under development)
• Based on HEN model by Yee and Grossmann (1990)
• Superstructure of different exchanger types
• Disjunctions of operating limitations for different exchanger types
• Convex-hull formulation of disjunctions
• Additional constraints to insure feasible temperature distribution
in HEN
• Fixed charge investment costs function
• Corrections of the temperature driving force (Ft) for different
exchanger types
• model shown on separate transparences
Zdravko Kravanja
Superstructure of HEN
Figure 3a: HEN superstructure Figure 3b: Match superstructure

• double pipe (DP) heat exchanger,
• plate & frame (PF) heat exchanger,
• shell & tube (ST) heat exchanger,
• bypass
HEN, example 1
Table 1: Example data.
Hot streams FC [kW/K] α [kW/(m2K)] Tin [K] Tout [K] p [MPa]
H1 49.27 0.15 823.20 299.89 3.5
H2 27.54 0.90 330.85 329.85 3.5
H3 1088.67 0.90 352.32 349.32 3.5
H4 229.17 0.90 379.90 376.9 3.5
Cold streams
C1 38.92 0.12 330.19 713.70 3.5
C2 14.58 1.00 362.95 463.00 3.5
C3 511.33 1.00 462.30 465.30 3.5
C4 252.60 1.00 376.90 379.60 3.5
C5 236.13 1.00 550.60 553.60 3.5
Ft for shell & tube exchanger type estimation: 0.8
Utility streams α [kW/m2K] Tin [K] Tout [K] C [ $/(kW a)]
Hot (HU) 5.0 850 850 250
Cold (CU) 1.0 282 290 21
• Total annual HEN cost by Yee’s model 867102 $/yr – underestimated

• Parallel exchangers are needed Æ exchangers cost increases up to
897990 $/yr
• 89 binary variables, 9.83 sec of CPU time
Zdravko Kravanja
HEN, example 1- solution

Table 2: Solution of the example.
a. Solution given by the original Yee’s model b. Solution given by the extended model.
Match (i-j-k) A [m2] No [-] ∆lnT [K] Match(i-j-k) A [m2] No [-] ∆lnT [K] Ft [-] Type
1-1-1 1269.8 11 130.89 1-1-1 742.6 1 121.24 0.953 ST
1-1-4 544.3 3 105.97 1-1-2 775.3 1 142.32 0.831 ST
1-2-4 154.1 1 72.59 1-1-3 632.6 1 139.01 0.952 ST
1-3-3 130.0 1 90.49 1-2-4 306.2 2 36.52 1.000 DP
1-4-2 25.3 1 199.00 1-3-3 293.0 1 50.17 0.998 ST
1-5-1 49.0 1 110.81 1-4-3 33.5 1 150.50 1.000 DP
- - - - 1-5-2 55.2 1 98.38 1.000 DP
- - - - 4-1-4 166.8 1 38.92 1.000 DP
• With different exchanger types cost decrease to 882198 $/yr

• 246 binary variables, 478.24 sec of CPU, 3 iterations of the
synthesis/analysis scheme
• Topology of the optimal HEN has been significantly changed
Application: Flexible design by the two-level

strategy for MINLP synthesis of process flow
sheets under uncertainty (Z.Novak and Z. Kravanja, PSE-
2000)
Objectives:
Design is feasible at any combination of
uncertain parameters
to solve non-trivial problems (1000 eqs., 1000
variables, up to 30 uncertain parameters)
Zdravko Kravanja
MINLP model for process synthesis under

uncertainty
max P(y,x,d,θ) max Σ wi Pi (y, xi, d, θi)
y,x,d i
s.t. h(y, x, d, θ) = 0 s.t. hi (y, xi, d, θi) = 0

g(y, x, d, θ) ≤ 0 gi (y, xi, d, θi) ≤ 0 ∀i ∈QP
x∈X, d∈D, θ ∈TH xi ∈X, d ∈D, θi ∈TH
y∈{0,1} m y ∈{0,1} m
discretization
∞ - problem multiperiod problem
An infinite optimization problem

Discretization for calculation of an expectancy of the objective function
(e.g. Gaussian Quadrature, Monte Carlo Simulation)
Two-stage programming formulation

Design stage (selection of design)
Operating stage (selection of operating variables at fixed
design
Discrete Complex Algorithm
Design stage: EP = max Eθ P (d, θ) (Kravanja and Glavič, 1997)
d
s.t. Discretization
Operating stage: EP = max Σ wi [Pi (xi, d+si, θk,i) - Msi ]
xi,si i∈BV
Reduced Dimensional
s.t. hi (xi, d+si, θ k,i) = 0 Stochastic, Optimization
(Novak and Kravanja, 2000)
gi (xi, d+si, θ k,i) ≤ 0 i ∈ BV ∪ CV
d + si ≥ fi (xi, θ k,i)
si ≥ 0
BV basic vertices → EP
CV critical vertices → feasibility constraints
Zdravko Kravanja
Example 2: MINLP Synthesis of heat-integrated HEN

Table 3: Problem data for flexible synthesis of HEN
Stream TIN (K) Distribution TOUT (K) CF h Cost

of TIN (K) kW/K W/(m2⋅K) $/(kW⋅yr)
H1 443 N(443, 3.3) 333 30 1000 ±181

H2 423 303 15 1000 ±181
C1 293 398 20 800 ±145
C2 353 N (353, 3.5) 413 40 800 ±145
CW 290 N (290, 4.0) 303 800 ±145 20
Steam 438 N (438, 8.4) TIN – 1 5000 ±1133 80
Yee’s superstructure of HEN

10 uncertain parameters reduced to 5
25 = 32 vertices, 24 = 16 critical vertices, 6 basic vertices
102 equations, 97 continuous variables, 12 binary variables
Example 2: Optimal structure
Figure 4: Optimal and flexible HEN desing
Identification of: “On-line optimization”

• optimal structure
• optimal determination of model and selection of control variables
Zdravko Kravanja
Example 3: MINLP synthesis of flexible heat-

integrated distillation sequence and its HEN
Figure 5: Distillation Sequence with 30 (12) uncertain parameters
Example 3: Optimal structure
At nominal conditions:
Expected profit 10.65 M$/yr but not flexible
New cooler
Fig. 6: Flexible design:
Lower expected profit 9.98 M$/yr CPU time 115 min

512 critical and 13 basic vertices 500 eqs., 542 continuous and 25 binary variables
Zdravko Kravanja
Application: Mass exchange networks and

wastewater treatment networks (extensive overview
by I. E. Grossmann, 1999)
Example: Optimal design of waste water treatment

networks
(B. Galan and I. E. Grossmann, Ind. Eng. Chem. Res. 1998):
Optimal design of multicomponent streams
Optimal selection of different treatment technologies
Applied also to membrane separation with non-dispersive
solvent extraction
Model shown on separate transparencies
Global optimization procedure in the sequence of LP (MILP) and NLP
subproblems
Largest example solved: 12 process streams, 6 contaminants, 5
treatment processes
Superstructure of waste water treatment

network
Figure 7: Superstructure for 3 streams and 3 processes (NLP)
Figure 8: Selection of technologies (MINLP)
Zdravko Kravanja
Application: Optimization of utility plants

(extensive overview by I. E. Grossmann, 1999)
Example: Optimal synthesis and operation of utility

plants (Bruno et al., Trans IchemE, 1998):
Synthesis, design and analysis of utility plant for

given demand and operating conditions
Computer program STEAM, interface with GAMS
Superstructure of utility plant
Figure 9: Superstructure of different utility alternatives
Select between stream and gas cycles and

optimal configuration of different steam turbines and electric
motors
Zdravko Kravanja
Potential environmental application: MINLP

synthesis and modified attainable region
analysis of reactor networks
(B. Pahor, N. Iršič and Z. Kravanja, PSE-2000)
Describe PFRs with accurate DEA models

General superstructure
that can be successfully incorporated into the
multilevel-hierarchical MINLP approach (Kravanja
and Grossmann, 1997)
The use of AR theory as verifying and indication tool
for possible further improvements of optimal results
obtained by process synthetizer MIPSYN
RN Superstructure
Figure 10: a RR model – a train of differential PFRs
Figure 11: Reactor network and simplified separation superstructure
Zdravko Kravanja
Integration of tools and techniques:

MINLP/analysis approach
PROCESS
SUPERSTRUCTURE
NLP step
ANALYSYS
MINLP
MILP step Yes
No
Is there a No
Optimal
structure solution
Convergence? extension
Yes
Atainable region
Optimal solution candidate Simulation
Environmenta impact assessment
Figure 12: Flow chart for combined MINLP/Analysis approach

Future environmental application: detailed waste water treatment
processes or minimization of effluents
Conclusions
Application of optimization tools in sustainable
development is very promising
On top of many directives that can
straightforwardly be implemented to decrease
environmental impacts of processes,
optimization tool may provide substantial
additional improvements
Short-term challenge: integration of
environmental and optimization software tools
Annex: List of Participants
Name: Affiliation:
Tina Akinradewo Linnhoff March Limited

Targeting House
Gadbrook Park
Northwich, Cheshire CW9 7UZ
United Kingdom
Fax: +44-1606-815151
E-mail: takinradewo@linnhoffmarch.com
Vidal Arista PES Marketing Manager/Marketing

SIMSCI-Invensys
601 S. Valencia Avenue, Suite 100
Brea, CA 92823-6346
U.S.A.
Tel.: +1-714-5790412
Fax: +1-714-5797927
E-mail: varista@simsci.com
Daniel B. Ayo Technology Development Department

Raw Materials Research and Development Council
PMB 232, Garki
Abuja
Nigeria
Tel.: +234-9-4137424
Fax: +234-9-4136034
E-mail: ayo@rmrdc.nig.com or
nstdb@rmrdc.nig.com
Alberto Bertucco Dipartimento di Principi ed Impianti di

Ingegneria Chimica “I. Sorgato”
Via Marzolo, 9
I-35131 Padua
Italy
Tel.: +39-049-8275457
Fax: +39-049-8275461
E-mail: alberto.bertucco@unipd.it
Marco Bistolfi EniTecnologie

Milan
Italy
Tel.: +39-02-52056372
Fax: +39-02-52036116
E-mail: mbistolfi@enitecnologie.eni.it
Name: Affiliation:
Carlo Bozzini Foxboro

Sesto San Giovanni
Italy
Tel.: +39-02-26297324
Fax: +39-02-26297452
E-mail: cbozzini@foxboro.com
Rosele de Felippe Wittée Neetzow Centro Nacional de Tecnologías Limpas

SENAI/UNIDO/UNEP
Av. Assis Brasil, 8450
91140-000 Porto Alegre, RS
Brazil
Tel.: +55-51-33644682
Fax: +55-51-33644581
E-mail: rosele.ez@terra.com.br or
cntl@dr.rs.senai.br
Pietro Delogu Caffaro S.p.A.

33050 Torviscosa
Udine
Italy
Tel.: +39-0431-381308
Fax: +39-0431-381400
E-mail: pietro.delogu@caffaro.it
Josep Anton Feliu Customer Services Manager

Hyprotech Europe
Pg. Gracia 56
08007 Barcelona
Spain
Tel.: +34-932-156884
Fax: +34-932-154256
E-mail: josepanton.feliu@hyprotech.com
Maurizio Fermeglia Scientific Consultant

Earth, Environmental and
Marine Sciences and Technologies
ICS-UNIDO
Area Science Park, Bldg. L2
Padriciano, 99
34012 Trieste
Italy
Tel.: +39-040-9228108
Fax: +39-040-9228136
E-mail: mauf@dicamp.units.it
Rafiqul Gani Director

CAPEC - Department of Chemical Engineering
Technical University of Denmark
DK-2800 Lyngby
Denmark
Tel.: +45-45252882
Fax: +45-45932906
E-mail: rag@kt.dtu.dk
Name: Affiliation:
Rajeeb Ghimire ICS Fellow

ICS-UNIDO
Padriciano, 99
34012 Trieste
Italy
Tel.: +39-040-9228149
Fax: +39-040-9228136
E-mail: rajeeb.ghimire@ics.trieste.it
José Manuel Jalil Elazando Ciencia y Tecnología

Ave. República de El Salvador 525
Quito
Ecuador
Tel.: +593-2-2437789/2437795/2449992
Fax: +593-2-2442380
E-mail: jhjalil@uio.satnet.net
Boris Kalitventzeff Executive Chairman

Belsim S. A.
B-4470 Saint-Georges-sur-Meuse
Belgium
Tel.: +32-4-2598888
Fax: +32-4-2598889
E-mail: boris.kalitventzeff@belsim.com
Zdravko Kravanja Faculty of Chemistry and Chemical Engineering

University of Maribor
Smetanova, 17
SL 62000 Maribor
Slovenia
Tel.: +386-2-2294481
FAX: +386-2-2527774
E-mail: kravanja@uni-mb.si
Gennaro Longo Area Director

ICS-UNIDO
Padriciano, 99
34012 Trieste
Italy
Tel.: +39-040-9228104
Fax: +39-040-9228136
E-mail: gennaro.longo@ics.trieste.it
Name: Affiliation:
Sandro Matterazzo Caffaro S.p.A.

33050 Torviscosa
Udine
Italy
Tel.: +39-0431-381281
Fax: +39-0431-381509
E-mail: sandro.matterazzo@caffaro.it
Arthur E. Mynett Head

Strategic Research Department
WL|Delft Hydraulics
P.O. Box 177
2600 MH Delft
The Netherlands
Tel.: +31-15-2858571
Fax: +31-15-2858582
E-mail: arthur.mynett@wldelft.nl
Costas Pantelides Process Systems Enterprise Ltd.

107a Hammersmith Bridge Road
London W6 9DA
United Kingdom
Tel.: +44-20-85636241
Fax: +44-20-85630999
E-mail: c.pantelides@ic.ac.uk
Tony Perris Divocina

Lytton Road
Woking
Surrey, GU 22 7EH
United Kingdom
Tel.: +44-1483-760047
E-mail: tony.perris@btinternet.com
Filippo Zerbini AspenTech

Via Marchesi Spinola, 10/1
16016 Cogoleto
Genoa
Italy
Tel.: +39-010-9113313
Fax: +39-010-9130580
Mobile: +39-348-3416074
E-mail: filippo.zerbini@aspentech.com

Process Simulation For Sustainable

Enviado por

Dados do documento

Título original

Direitos autorais

Formatos disponíveis

Compartilhar este documento

Compartilhar ou incorporar documento

Opções de compartilhamento

Você considera este documento útil?

Este conteúdo é inapropriado?

Direitos autorais:

Formatos disponíveis

Process Simulation For Sustainable

Enviado por

Direitos autorais:

Formatos disponíveis

Opinions expressed in the present publication do not necessarily reflect the views of the United

ICS-UNIDO is supported by the Italian Ministry of Foreign Affairs

Earth, Environmental and Marine Sciences and Technologies

The Role of Process Simulation

In the Third Millennium, “sustainability” is increasingly becoming a key social,

1. The Expert Group Meeting 1

Process Simulation: the Developer’s Perspective

1.1 Structure of the Expert Group Meeting

The ICS model and activity:

1.2 Objectives of the Expert Group Meeting

The EGM has been set up to reach the following objectives:

To evaluate the state-of-the-art in process simulation approaches and

1.3 Description of the Expert Group Meeting

Goal: in this presentation facts and opinions on sustainability were presented

1.3.3 The Role of Process Simulation in Sustainable Industrial Development, by

Goals: to define the state-of-the-art of process simulation, showing what may

1.3.4 Process Simulation: the User’s Perspective from Developing Countries, by

Goal: to listen to people that have been trained by ICS-UNIDO in process

1.3.6 Good Practice Guidelines: the Use of Computers in Chemical Engineering, by

Goal: to illustrate the state-of-the-art in terms of software component and

1.3.9 Simulation Systems for Water and Environment, by Arthur E. Mynett

Goal: to illustrate the fundamentals of environmental simulation and to

1.3.10 Process Synthesis: State-of-the-art and Future Trends, by Rafiqul Gani

Goal: to illustrate the key-role played by process synthesis (as a complement

1.3.11 Interaction between Process Simulation and Process Integration: Process

In this chapter, an attempt is made to group the topics’ questions and

2.1.1 Future Trends in the Development of Process Simulation Software: Where

Industries and users of process simulators must focus on the process

2.1.2 Thermodynamic Modeling: State-of-the-art, Points of Attention, Problems to

Thermodynamic modeling importance is often underestimated in the

No expert system for thermodynamic modeling is available because of the

2.1.4 Physical Properties Estimation System: State-of-the-art and Future

Again, the possibility offered by CAPE-OPEN in this area is very interesting:

2.2.1 Process Simulation for a Cleaner Industrial Production Policy: a Valuable

All the experts and the representatives of developing countries agreed on

2.2.2 Process Simulation, Environmental Simulation and Geographical

The availability of modern software products in all the three categories

2.2.3 Process Simulation and Industrial Sustainable Development: Which is the

In sustainable development practice, the traditional use of optimization

2.3 Integration and Inter-operability

2.3.3 Interaction between Process Simulation and Environmental Simulation

2.4 Process Simulation and Internet

2.4.2 Process Simulation and Internet: Collaboration in Electronic Workplace can

Integrating developing countries in the supply chain could be an advantage

2.5 Special Topics

2.5.1 Modeling of Processes Containing Solids: Soil Contamination, Extraction

2.5.3 Process Simulation for Reducing Maintenance Costs in Existing Plants

2.6 Process Simulation in Developing Countries

Training is essential for the application of process simulation: there is a

2.7 Some Recommendations from the Software Vendors

There are three misconceptions to be mentioned: 1) software costs are low to

The strategic goal of ICS, as stated in its institutional mandate, is to advance

The presentation focused on the core activities: the implementation of the

Earth, Environmental and Marine Sciences and Technologies

¾ Supported by Italian Government

¾ Headquarters: Trieste, Italy (within the Area Science Park)

Pure Earth, Environmental High Technology

¾ Italian Government representatives

¾ Representative of Developing Countries

¾ To provide high-tech SMEs in developing and

¾ To assist in the formulation of eligible projects to

¾ Publications and training packages

¾ Traditional training activities at ICS support the