Process Design; Art or Engineering?

...Pragmatism or fundamentals?

EDWIN ZONDERVAN
TU/E
J U N E 1 4 TH U V A .
 What is process design?

 In chemical engineering, process design is the

design of processes for desired physical and/or
chemical transformation of materials. The design
starts at a conceptual level and ultimately ends in the
form of fabrication and construction plants.

Nano Micro Meso Macro

Process Design; Art or Engineering?

 What is process design?

 Several “process design” procedures:

 J.M. Douglas, Conceptual design of chemical processes, (1988)
 Seider et al., Product and process design principles, (2010)
 Grossmann et al, Systematic methods in chemical process
design, (2004)
 Bongers, Product Driven Proces Synthesis (PDPS)

 All of them incorporate some kind of hierarchy with

feedback. Passing through the hierarchy more level
of detail is required.
 Process design has many (multidisciplinary) facets;
engineering, environment, business.

Process Design; Art or Engineering?

 Douglas’ Process design hierarchy

Batch versus continuous

Input-output structure of the flowsheet

Recycle structure of the flowsheet

General structure of the separation system

• Vapor recovery system
• Liquid recovery system

Heat exchanger network

Process Design; Art or Engineering?

 Steps in Design and Retrofit

Assess Primitive
Problem

Detailed Process Plant-wide

Synthesis - Development of Controllability
Algorithmic Base-case Assessment
Methods

Detailed Design,
Equipment sizing, Cap.
Cost Estimation,
Profitability Analysis,
Optimization

Process Design; Art or Engineering?

 Assess Primitive design problem

 Process design begins with a primitive design problem that expresses

the current situation and provides an opportunity to satisfy a societal
need.
 Normally, the primitive problem is examined by a small design team,
who begins to assess its possibilities, to refine the problem statement,
and to generate more specific problems:
 Raw materials - available in-house, can be purchased or need to be
manufactured?
 Scale of the process (based upon a preliminary assessment of the current
production, projected market demand, and current and projected selling
prices)
 Location for the plant
 Refined through meetings with engineering technical management,
business and marketing.
 Brainstorming to generate alternatives

Process Design; Art or Engineering?

 Important note...

 We have many systematic tools to start designing a

process, which seems to make it an Engineering
discipline...
 ... But during the design process, it is creativity and
knowledge beyound the Engineering community that
leads to novel designs, which seems to make it an
Art!
 ... But in this talk the emphasis will be on
pragmatism, so on Engineering!!

Process Design; Art or Engineering?

 The beginning...

 ... Most of the time it starts with something that

seems to work in the lab!

The Alchemist, Adriaan van Ostade

Process Design; Art or Engineering?

 Example: The toluene hydroalkylation process

 Principle path:
 C7H8 + H2  C6H6 + CH4

 Benzene is one of the intermediates that can be converted to

cyclohexane, and cyclohexane can be used to produce nylon
 Side reaction:
 2C6H6  C12H10 + H2

 From lab. Data: irreversible reactions, no catalyst, temp

~1200-1270oF, conversion: 75% toluene/benzene, 25%
benzene/biphenyl

Process Design; Art or Engineering?

 Design objective

 Design a plant with a capacity of 200 MMlb/year

(based on a toluene conversion of 274 lbmol/hr and
330 days of operation annually)

Process Design; Art or Engineering?

Reaction operation of the hydroalkylation

Excess of H2 to prevent Purge methane to avoid

carbon deposition and expensive separation of
to absorb heat H2/CH4

Process Design; Art or Engineering?

Adding the recycles

Note: not all amounts are known yet

Process Design; Art or Engineering?

Adding the separations

Note 1: Pressures not yet known

Note 2: this is just one possible selection

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 Adding cooling and heating

Note: Heating and cooling added to alter temperature, pressure and

liq./vap. Phase

Process Design; Art or Engineering?

Task Integration: adding the unit operations

Process Design; Art or Engineering?

 Process simulation

 After the generation of process flow-sheets you would like

to analyze several things:
 To solve mass/energy balances, phase equilibria, mass transfer,
kinetics,
 All with the aim of finding suitable operating conditions
(Temperature, pressure, etc.)

 P.S. Simulators are also developed and used with the aim of
training operators.

Process Design; Art or Engineering?

 Process simulation

 For this we may use process simulators

 Process simulators are mostly used for steady-state
and scheduling calculations.
 Process simulators can also be used for
 process dynamics and control;
 economic evaluation and profitability analysis;
 process optimization.

Process Design; Art or Engineering?

 Why should we use simulators?

 Solution of mass/energy balances in a simultaneous

manner
 Non-ideal thermodynamic models
 Detailed (rigorous) unit operation models
 Solve large sets of equations (typical ~10.000-
100.000)

Process Design; Art or Engineering?

 Software packages

 There are many process simulator packages

available, basically we divide them into two types:
 Modular: Aspen Plus, HYSIS, CHEMCAD, PRO II,
Unisim,...
 Equation oriented (EO): Matlab, gproms, GAMS,...

Process Design; Art or Engineering?

 Modular mode

 Unit and thermodynamic models are self-contained

subprograms (modules)
 These flow-sheets are called at a higher level to converge
the stream connectivity of the flow-sheet (e.g. Recycle
streams)
 Has a long history and is more popular for design work
 Easy to construct and debug
 however; it can be inflexible for various user specifications

Process Design; Art or Engineering?

Module based simulators

Process Design; Art or Engineering?

 Equation oriented mode

 Process equations (unit, connectivity,

thermodynamic) are assembled and solved
simultaneously.
 Requires sophisticated numerical methods and
software engineering concepts
 Is primarily applied to online modelling and
optimization.

Process Design; Art or Engineering?

 EO simulators

Process Design; Art or Engineering?

 Historical evolution

 1950s: Unit stand-alone models  execution in sequence to form a flow-sheet

 origin of sequential modular mode.
 1960s: Sequential modular in-house flow-sheeting packages (petrochemical
companies). Academic research for fundamentals of EO simulators.
 1970s: Advanced methods for modular flow-sheets  simultaneous modular
flow-sheets. More general models and advanced numerical methods. Aspen
(MIT).
 1980s – 1990s: Considerable industrial development for equation oriented
mode. User friendly interfaces and powerful algorithms. Vendor-supported
software.
 2000-today: Consideration of special issues and addition of the respective
features/modules (e.g. Supply chain problems, advanced economic analysis,
etc.)

Process Design; Art or Engineering?

 Heat integration

 Some streams in the process

require heating and cooling.
 Heat integration is concerned
with finding the best connection
between hot-, cold- and
utility streams

 Several procedures:
 Pinch analysis
 Graphical methods
 Algorithmic methods (e.g. With
math. optimization)

Process Design; Art or Engineering?

Heat and/or mass integration

Example of ethylene production process with heat integration

Process Design; Art or Engineering?

 Safety considerations

 Example Disaster 1 – Flixborough: 1st June 1974

http://www.hse.gov.uk/hid/land/comah/level3/5a591f6.htm
 50 tons of cyclohexane were released from Nypro’s KA plant
(oxidation of cyclohexane) leading to release of vapor cloud and its
detonation. Total loss of plant and death of 28 plant personnel.
 Highly reactive system - conversions low, with large inventory in
plant. Process involved six, 20 ton stirred-tank reactors.

– Discharge caused by failure

of temporary pipe installed
to replace cracked reactor.
– The so-called “dog-leg” was
not able to contain the
operating conditions of the
process (10 bar, 150 oC)

Process Design; Art or Engineering?

 Safety considerations

 Flixborough - What can we learn?

 Develop processes with low inventory, especially of flashing
fluids (“what you don’t have, can’t leak”)
 Before modifying process, carry out a systematic search for
possible cause of problem.
 Carry out HAZOP analysis
 Construct modifications to same standard as original plant.
 Use blast-resistant control rooms and buildings

Process Design; Art or Engineering?

 Safety considerations

 Example Disaster 2 – Bhopal: 3rd December 1984

http://www.bhopal.com/chrono.htm
 Water leakage into MIC (Methyl isocyanate) storage tank leading to
boiling and release of 25 tons of toxic MIC vapor, killing more than
3,800 civilians, and injuring tens of thousands more.
 MIC vapor released because the refrigeration system intended to cool
the storage tank holding 100 tons of MIC had been shut down, the
scrubber was not immediately available, and the flare was not in
operation.

 Bhopal - What can we learn?

– Avoid use of hazardous materials. Minimize stocks of hazardous
materials (“what you don’t have, can’t leak”).
– Carry out HAZOP analysis.
– Train operators not to ignore unusual readings.
– Keep protective equipment in working order.
– Control building near major hazards.

Process Design; Art or Engineering?

 Process Control

 Process design  steady state

 Dynamic behaviour  unfavourable process
characteristics.
 Control systems should keep process at desired
operating level for:
 Safety
 Product specifications (quality and safety)
 Environmental regulations
 Operational constraints
 Economics
 Account for design errors

Process Design; Art or Engineering?

 Plant wide control

 What to control and where to control without conflicts!

Example of a plant wide control scheme for production of vinyl chloride

Process Design; Art or Engineering?

 Economic evaluation

 You use economic evaluation to determine from a set

of alternative process designs that you have made
whether or not they are (economically) feasible.

 Cost accounting and profitability becomes more

accurate as the process design becomes more
detailed. But mind you that numbers can be easily
20-80% off!

Process Design; Art or Engineering?

 Economic evaluation: Cost Accounting

Direct costs Indirect costs

 Equipment  Engineering (conceptual,

 Piping  basic, detailed)
 Civil & steel  Procurement
 Process control  Construction & field
 Electrical  Supervision
 Insulation & paint  Contract fees

Estimation often on basis of cost factors, e.g Lang factors

Sizing often according to power laws
Process Design; Art or Engineering?
 Economic evaluation: Manufacturing costs

 Cost of Manufacture (COM)

 Feedstock

 Utilities

 Labor related operations

 Maintanance

Process Design; Art or Engineering?

 Economic evaluation: Profitability analysis

 Approximate profitability measures:

 Return of investment (ROI)

 Payback period (PBP)

 Venture profit (VP)

 Annualized Cost

 Rigorous profitability measures

 Net Present value (NPV)

 Time value of money

 Cash Flow and Depreciation

Process Design; Art or Engineering?

 Optimization for process design

 Mathematical syntax:

min f (x, d ) Objective: Economic or environmental criterion

s.t.
c(x, d ) 0 Equality constraints: Mass & Energy balance, Equilibrium
relations, etc.
g(x, d ) 0 Inequality constraints: Operating limits

xL x xU Bound constraints: Equipment limits

dL d dU
x X,d D Set over which the variables are defined:
Continuous or discrete

Process Design; Art or Engineering?

 Types of optimization problems

Optimization

Discrete Continuous

MINLP DFO

G-O NLP
CLP MIP
LP,QP,L surrogate SA,GA
CP
See: Biegler & Grossmann (2004)
Grossmann & Biegler (2004)
Process Design; Art or Engineering?
 Applications in Chem. Eng.

See: Biegler & Grossmann (2004)

Grossmann & Biegler (2004)
Process Design; Art or Engineering?
 Optimization approaches

 Mathematical programming
 Simplex method, Lagrange multiplier method, SLP, SQP,
Branch & Bound, Disjunctive programming, constraint
programming, etc.

 Global optimization / Meta-heuristic

 Neural networks, fuzzy logic, ant colony, simulated annealing,
taboo search, genetic algorithms, etc.

 Other
 Stochastic programming, multi-objective optimization, ...

Process Design; Art or Engineering?

 Sustainable design of a reactive distillation column

 Background
 Fatty acid esters of use to the food- and cosmetics industry.

 Traditional production: Batch wise

 Reactive distillation as PI option

Reactive
distillation
column

 Objective
 Develop and test a framework to identify and optimize relevant
operational and design parameters of an RD system

Process Design; Art or Engineering?

 Sustainable design

 Selected variables for multi criterion decision

analysis:
 Number of stages
 Operating pressure
 Ratio
 Conversion
Process variables

Optimizer Decision Simulator

variables
Process variables

Metrics

Ecoinvent Proposed framework by Bojarski

Process Design; Art or Engineering?

 Sustainable design

Decision space
B

Objective space
A

E z2
C
D C
D
min[Z1 (x) Z 2 (x)] E
s.t.
B
c(x) 0
A
g(x) 0 z1
xL x xU
x X Schilling et al. (1983)
Process Design; Art or Engineering?
 Sustainable design

Objective space

z2

C
D

A
Ideal- or utopia point z1

Non-inferior set (Pareto Optimal, or non-dominant)

Process Design; Art or Engineering?

 Sustainable design

Environmental metrics

Decision space

Economic Multi criterion

metrics decision making

Catalyst loading is major player! Optimized settings for P, N, RR and X

Process Design; Art or Engineering?

 Optimal design of a Biorefinery

 Background
 Crude oil will deplete, alternative feedstock required, biomass
can be a renewable resource.

 Objective
 Develop a process design optimization model that can assist in
selecting promising biomass conversion routes.

Process Design; Art or Engineering?

 Proposed model

 Superstructure and transhipment model

Sources Products
(Sinks)

Processing steps Reactants

By-product
Mixing Splitting
Side Feed
Main
Main
reaction reaction
product
Papoulias & Grossmann (1983)
Dunn & Halwagi (1996) Waste
Process Design; Art or Engineering?
 Method

 Mathematical program

k
min Z k
w n f (y ,f i , ) Objective function
n

s.t.
yk 1 Logical constraints
k

h( i
k,r
, k,r
m ,
k
i
,MW ,SW k )
i i
0 Component balances
k
k
g1 (y ,f i , ) 0
k
Structural constraints
g 2 (y k ,f i , ) 0

The details of this MINLP model can be found in the proceeding, it contains
452.179 single equations and 438.693 variables (containing only 68 decision
variables)  nonlinear terms can be linearized out!

Process Design; Art or Engineering?

 Optimal design

 Linearizations:
xy Lx z Ux
y U (1 x) z y L(1 x)
x {0,1} Glover
L min{y, y }
y Replace xy with z U max{y, y }
Non-convex/nonlinear
Convex/linear

... yF 0 ... F 0
Standard
FL F FU yFL F yFU

Process Design; Art or Engineering?

 Optimal design

Superstructure: all possible topologies. Outcome will be different for each objective

Process Design; Art or Engineering?

 Concluding remarks

 Process design
 ...cannot be explained in a single lecture!

 ...It has many facets

 ...it requires multiple disciplines

 ...there is a lot of uncertainty

 ...it is a hardcore engineering discipline

 ...(but it requires a lot of creativity too)

Process Design; Art or Engineering?