ThermodynamikKolloquium Simulisthermo

1
SIMULIS
THERMODYNAMICS, JUST ONE

MORE THERMODYNAMIC PACKAGE ?
APPLICATION: MODELING OF
FORMALDEHYDE-WATER-METHANOL SYSTEM
AND PROPERTIES PREDICTION WITH
IMPLEMENTED EoS/G
E
MODELS
"Thermodynamik-Kolloquium" und
"Ingenieurdaten"
24. - 26. September 2008, Universitt
Erlangen-Nrnberg
Olivier Baudouin, Stphane Dchelotte, Alain Vacher
ProSim SA
Stratge Btiment A
BP 27210
F-31672 LABEGE Cedex
France
E-mail: info@prosim.net
Web: www.prosim.net
www.prosim.net
Simulis
Thermodynamics, just one more thermodynamic package?

"Thermodynamik-Kolloquium" und "Ingenieurdaten" 24. - 26. September 2008, Universitt Erlangen-Nrnberg
SIMULIS
THERMODYNAMICS
Software component
for computing thermophysical
properties and phase
equilibria on pure substances
or mixtures
in MS-Excel
, MATLAB
or
other applications
Simulis
Thermodynamics
2
www.prosim.net
Simulis

OUTLINE
What is included in Simulis
Thermodynamics
Example of EoS/G
E
models
How can you use Simulis
Thermodynamics
Example of formaldehyde process
How can you enrich Simulis
Thermodynamics
Concluding remarks
www.prosim.net
Simulis

Databases
(pure, BIP)
Thermodynamic
Functions
WHAT IS INCLUDED IN
SIMULIS
THERMODYNAMICS ?
To compute thermo-physical properties
3
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Simulis

THERMO-PHYSICAL PROPERTIES SUPPORTED
Derivatives of the properties with respect to
temperature, pressure and number of moles
are also given
Transport properties
Isobaric specific heat (Cp)
Dynamic viscosity
Cinematic viscosity
Thermal conductivity
Density
Molar Volume
Molar density
Surface tension
Molecular weight
Thermodynamic properties
Enthalpy (H)
Entropy (S)
Internal energy (U)
Isochoric specific heat (Cv)
Enthalpy of vaporization
Compressibility properties
Compressibility factor
Gamma (Cp/Cv ratio)
Sound speed
Joule-Thomson coefficient
Non-ideal properties
Activity coefficients
Fugacity coefficients and Fugacity
Ln of fugacity coefficients
Henry's constant
www.prosim.net
Simulis

Databases
(pure, BIP)
Thermodynamic
Functions
WHAT IS INCLUDED IN
SIMULIS
THERMODYNAMICS ?
Flashes
(LV, LLV,
LL,...)
To compute phase equilibria
4
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Simulis

FLASHES SUPPORTED
Liquid-Liquid equilibria
Flash at given temperature and pressure
Liquid-Liquid-Vapor equilibria
Bubble temperature
Flash at given enthalpy and pressure
Flash at given temperature and
pressure
Flash at given vaporization ratio and
pressure
P
V
H
S
U
P V H S T
T
U
Liquid-Vapor equilibria
Bubble and dew temperatures and pressures
Flash at given temperature (T) and pressure (P)
Flash at given vaporization ratio () and P (or T)
Flash at given enthalpy (H) and P (or T, or V, or U)
Flash at given entropy (S) and P (or T, or V, or H, or U)
Flash at given internal energy (U) and P (or T, or V)
Flash at given volume (V) and P (or T)
Phase envelope
RVP (Reid Vapor Pressure)
TVP (True Vapor Pressure)
www.prosim.net
Simulis

Databases
(pure, BIP)
Thermodynamic
Functions
Flashes
(LV, LLV,
LL,...)
WHAT IS INCLUDED IN
SIMULIS
THERMODYNAMICS ?
5
www.prosim.net
Simulis

PURE COMPONENT PROPERTIES & BIP
Pure component properties:
Supplied with a database of over 2 000 components
including AIChE's DIPPR
database
125 constant properties (molar weight, critical temperature,)
16 temperature dependant properties (Cp, Pi, , Hvap )
All the properties of pure components can be accessed,
modified, plotted,
Binary Interaction Parameters:
When required (NRTL,
UNIQUAC,) BIP supplied
for a number of systems
www.prosim.net
Simulis

Thermodynamic
Modelss
Thermodynamic
Functions
Flashes
(LV, LLV,
LL,...)
WHAT IS INCLUDED IN
SIMULIS
THERMODYNAMICS ?
Databases
(pure, BIP)
6
www.prosim.net
Simulis

A WIDE SET OF THERMODYNAMIC MODELS
Equations of State
Soave-Redlich-Kwong (SRK)
Peng-Robinson (PR)
Predictive Peng-Robinson (PPR78)
Lee-Kesler-Plcker (LKP)
Benedict-Webb-Rubin modified Starling (BWRS)
Nakamura
PC-SAFT
etc
Activity coefficients models
NRTL
UNIQUAC
UNIFACs (Larsen, Dortmund,)
Wilson
etc
Combined approach models
MHV2
MHV1
PSRK
etc
Specific systems
Pure Water (NBS/NRC steam tables - IAPS,1984)
Chao-Seader, Grayson-Streed
Sour-Water
Carboxylic acids
Formaldehyde
etc
Electrolytes
Edwards
UNIQUAC electrolyte
ULPDHS
Amines
etc
New methods are continuously implemented
to cover a wide field of applications: oil &
gas, fine chemicals, etc
www.prosim.net
Simulis

EoS/G
E
MODELS
Combine advantages of EoS approach
(the whole fluid domain is covered) with
advantages of G
E
models (highly non-ideal
liquid phase can be tackled)
Principle : an equation of state is used to cover the whole fluid
domain. This EoS includes sophisticated mixing rules based
on activity coefficient models:
Equation of State (CEoS)
SRK
PR
Activity coefficient model
Wilson
NRTL
UNIQUAC
UNIFACs
Mixing rules
MHV1
MHV2
PSRK
( ) ( )
( ) ( ) ( ) H - H 0 P T, H z z P, T, H
P z z P, T, z P, T, f
P T,
* *
i i
i
i i i
+ = =
=
7
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Simulis

EoS/G
E
MODELS: ACETONE-WATER
SRK, MHV2 and NRTL are used
BIP identified with experimental values at 1 atm can be used to investigate
high pressure domains
Actone - Eau
Comparaison des rsultats Simulis Thermodynamics avec des valeurs exprimentales
Griswold, J. Wong, S.Y, Chem. Eng. Prog. Symp. Series, 48, N3 (1952)
0
200
400
600
800
1000
1200
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Fraction molaire en actone
P
r
e
s
s
i
o
n

(
P
s
i
)
Courbe de bulle calcule 150C
Courbe de rose calcule 150C
Courbes de bulle exprimentales
Courbes de rose exprimentales
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Simulis

EoS/G
E
MODELS: ETHANOL-WATER
SRK, MHV2 and UNIFAC Larsen are used: fully predictive model
Prediction is pretty good even for isotherms over Tc of ethanol (~240 C)
Ethanol (1) / water(2)
Comparison of MHV2 in SimulisThermodynamics
TM
with experimental results
Barr-David,F. and B.F.Dodge, J.Chem.Eng.Data, 4, 107 (1959)
0
0,5
1
1,5
2
2,5
0 0,1 0,2 0,3 0,4 0,5 0,6 0,7 0,8 0,9 1
x1, y1
l
o
g

P

[
b
a
r
]
150 C
200 C
250 C
300 C
8
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Simulis

EoS/G
E
MODELS: CO2 -ETHANE
Predictions with both PPR78 (Jaubert et al.) and PSRK (Gmehling et al.) are
satisfactory
Comparaison of experimental critical locus of CO
2
- C
2
H
6
mixture with Simulis Thermodynamics
TM
S. Horstmann, K. Fischer, J. Gmehling, P. Kolar, J. Chem. Therm., 32, 451-464 (2000)
4.5
5
5.5
6
6.5
7
7.5
290 292 294 296 298 300 302 304 306
Temperature / K
P
r
e
s
s
u
r
e

/

M
P
a
Exp.
PR alpha B&M + PSRK UNIFAC + PSRK Mixing Rules
Predictive Peng-Robinson 1978 (PPR78)
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Simulis

Graphical
User
Interface
Databases
(pure, BIP)
Thermodynamic
Modelss
Thermodynamic
Functions
Flashes
(LV, LLV,
LL,...)
WHAT IS INCLUDED IN
SIMULIS
THERMODYNAMICS ?
To select components in
the databases
or to configure the
property model
The various available methods can be
combined to model a specific system
9
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Simulis

Graphical
User
Interface
Set of
Services
Databases
(pure, BIP)
Thermodynamic
Modelss
Thermodynamic
Functions
Flashes
(LV, LLV,
LL,...)
WHAT IS INCLUDED IN
SIMULIS
THERMODYNAMICS ?
www.prosim.net
Simulis

A full set of services available
An interactive calculation service
A FULL SET OF SERVICES AVAILABLE
10
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Simulis

Graphical display of properties on temperature, pressure or
composition ranges
0
10
20
30
40
50
60
70
80
90
100
110
120
130
140
100 200 300 400 500
P
ressure
Temperature
Phase envelope
Pressure (atm)
Critical point
200
300
400
500
600
0 10 20 30 40
Temperature (K)
Molar entropy (cal/mol/K)
TS diagram
www.prosim.net
Simulis

composition ranges
Calculation of petroleum fractions properties
11
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Simulis

composition ranges
Management of group contribution methods versions
Several versions are supported:
UNIFAC original
UNIFAC (Dortmund) modified
UNIFAC (Dortmund) LL
UNIFAC (Lyngby) modified Larsen
UNIFAC formaldehyde
PPR78
A group contribution models editor is supplied
www.prosim.net
Simulis

GROUP CONTRIBUTION MODELS EDITOR
To rapidly integrate a
new matrix
To modify parameters
(r
i
, q
i
) of selected
groups
To add new groups or
sub-groups
12
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Simulis

composition ranges
Management of UNIFAC versions
Estimation of pure component properties
Data regression of pure components experimental properties
Unit conversions management tool
etc
All these services become automatically available in
any software embedding Simulis
Thermodynamics
www.prosim.net
Simulis

Simulis
Thermodynamics
Graphical
User
Interface
Set of
Services
Databases
(pure, BIP)
Thermodynamic
Modelss
Thermodynamic
Functions
Flashes
(LV, LLV,
LL,...)
WHAT IS INCLUDED IN
SIMULIS
THERMODYNAMICS ?
Simulis
Thermodynamics have a "heavy" content

13
www.prosim.net
Simulis

OUTLINE
Thermodynamics
Example of EoS/G
E
models
Thermodynamics
Thermodynamics
Concluding remarks
www.prosim.net
Simulis

SIMULIS
THERMODYNAMICS CAN BE USED

WITHIN PROSIM SOFTWARE SUITE
Simulis
Thermodynamics
ProSim
Software
Suite
ProSim
Software
Suite
Since Simulis
Thermodynamics
is a software component it must
be embedded in other application
Simulis
Thermodynamics is the thermodynamic "heart"

of all ProSim software suite
14
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Simulis

EXAMPLE OF FORMALDEHYDE PROCESS
Formaldehyde is highly reactive and commonly handled in
solutions with water and/or methanol
Mixtures of formaldehyde with water and/or methanol are
complex to model since formaldehyde reacts with both of them
[1] Michael Albert, Baudilio Coto Garcia, Cornelius Kreiter and Gerd Maurer
Vapor-Liquid and Chemical Equilibria of Formaldehyde-Water Mixtures
AIChE Journal, September 1999, Vol. 45, N9, pp 2024 -2033
[2] Michael Albert, Baudilio Coto Garcia, Christian Kuhnert, Roger Peschla and Gerd Maurer
Vapor-Liquid Equilibrium of Aqueous Solutions of Formaldehyde and Methanol
AIChE Journal, August 2000, Vol. 46, N8, pp 1676-1 687
[3] Y.Q. Liu, H. Hasse and Gerd Maurer
Enthalpy Change on Vaporization of Aqueous and Methanolic Formaldehyde Solutions
AIChE Journal, November 1992, Vol. 38, N11, pp 169 3-1702
Model proposed by Pr. Gerd Maurer (Kaiserslautern Unversity)
has been implemented in Simulis
Thermodynamics
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Simulis

CHEMICAL REACTIONS INVOLVED
Formation of methylene glycol (MG)
Formation of polyoxymethylene glycols (MG
n
) n 2
Formation of hemiformal (HF)
Formation of polyoxymethylene hemiformals (HF
n
) n 2
( )H O CH HO O H O CH
2 2 2
+
( ) ( ) ( ) O H H O CH HO H O CH HO H O CH HO
n n 2 2 2 1 2
+ +
( ) ( ) O H H O CH O CH OH CH H O CH HO
2 2 3 3 2
+ +
( ) ( ) ( ) OH CH H O CH O CH H O CH O CH H O CH O CH
n n 3 2 3 2 3 1 2 3
+ +
15
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Simulis

SILVER CATALYST PROCESS SIMULATED
WITH PROSIMPLUS
Polyoxymethylene glycols are taken into account up to MG5 - HO(CH
2
0)
5
H
Polyoxymethylene hemiformals are taken into account up to HF5 - CH
3
(OCH
2
)
5
OH
Ai r compressor
Vaporizer
Methanol pump
Reactor
AAA
1
SPEC
Absorber
WS
WS
Di sti llation col umn
WS
WS
Air
Compressed air
Fresh methanol
Methanol
Steam
Liquid methanol
Reactor Product
Reactor feed
Process water
Formol 01
Formol 02
Formol 03
Formol 04
Formol 05
Off-gas
Formol 07
Formol Product
Formol 06
Recycled Methnol
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Simulis

SYSTEM MODELING
MG + Me HF + W
FA + W MG
Gas
FA + W MG
MG
n-1
+ Me MG
n
+ W
MG + Me HF + W
HF
n-1
+ HF HF
n
+ Me
FA
FA Me
Me
Mg
Mg
W
W
HF
HF
Liq
MG + Me HF + W
FA + W MG
Gas
FA + W MG
MG
n-1
+ Me MG
n
+ W
MG + Me HF + W
HF
n-1
+ HF HF
n
+ Me
FA
FA Me
Me
Mg
Mg
W
W
HF
HF
Liq
Liquid phase:
real chemical reactive mixture (water, methanol, formaldehyde, methylene
glycol,polyoxymethylene glycols, hemiformal and polyoxymethylene hemiformals)
non-ideality taken into account applying a specific UNIFAC
Vapor-liquid equilibrium described by extended Raoult's law
Specific enthalpy calculation method (taking into account the oligomer
distribution in the liquid phase)
Vapor phase: ideal but chemical
equilibria taken into account
(Formation of methylene glycol and
formation of hemiformal)
16
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Simulis

EXAMPLE OF RESULTS OBTAINED WITH
SIMULIS
THERMODYNAMICS
Partition coefficient of formaldehyde at 333K and 383 K
and FA = 0.01 g.g
-1
( 383 K, 333 K).
0
0,5
1
1,5
2
0 0,25 0,5 0,75 1
x *ME / mol.mol
-1
(
/
x
)
F
A

/

m
o
l
.
m
o
l -1
Partition coefficient of FA in the
FA-water-methanol system
Concentration of hemiformal (HF) and
poly(oxymethylene) hemiformals HF2 and HF3 in
chemical equilibria at 276 K.
0
0,2
0,4
0,6
0 0,1 0,2 0,3 0,4 0,5
xFA / mol.mol
-1
x
i
/

m
o
l
.
m
o
l -1
HF
HF3
HF2
Concentration of HF, HF2 and HF3
in chemical equilibria at 276 K
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Simulis

Thermodynamic
functions are added
to Microsoft
Excel
and used in
spreadsheets as
native functions
Simulis
Thermodynamics
ProSim
Software
Suite
DPP
Simulis
Thermodynamics
ProSim
Software
Suite
MS-Excel
Add-In
MS-Excel
Add-In
SIMULIS

WITHIN MS-EXCEL
to perform more
or less complex
engineering
calculations (with
rigorous
thermodynamics)
17
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Simulis

Simulis
Thermodynamics
ProSim
Software
Suite
MS-Excel
Add-In
MATLAB
Toolbox
Rigorous thermodynamics became available in MATLAB
without further programming effort

SIMULIS

WITHIN MATLAB
www.prosim.net
Simulis

Simulis
Thermodynamics
ProSim
Software
Suite
MS-Excel
Add-In
MATLAB
Toolbox
Aspen TASC (PSF file)
Export
files Tabulated results to :
MS-Excel
OLGA (PVT file)
SIMULIS
THERMODYNAMICS CAN EXPORT

RESULT FILES TO OTHER PACKAGES
18
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Simulis

Simulis
Thermodynamics
ProSim
Software
Suite
MS-Excel
Add-In
MATLAB
Toolbox
Export
files
Visual Basic
C++
Delphi
FORTRAN
C#
etc
A complete Application Programming Interface (API) is also provided
A.P.I.
Your software
(C++, VB, FORTRAN,)
Simulis
Thermodynamics
can be easily embedded in
any application supporting
the COM/DCOM technology
SIMULIS

WITHIN YOUR SOFTWARE
www.prosim.net
Simulis

SIMULIS

WITHIN CO COMPLIANT PACKAGES
Simulis
Thermodynamics
ProSim
Software
Suite
MS-Excel
Add-In
MATLAB
Toolbox
Modeling tool
implementing
CO
Thermo
Socket
Aspen Plus, ProII,
Aspen HYSYS,
HTRI, gPROMS
CAPE-
OPEN
"plug"
A.P.I.
Export
files
However, with the
A.P.I, the interface
between the
embedding
application and
Simulis
Thermodynamics
must be coded
19
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Simulis

CO THERMODYNAMIC PLUG
Successfully tested in
Aspen Plus
Aspen Hysys
PRO/II
gPROMS
Xist (HTRI)
UNISIM Design
COCO COFE
Belsim VALI
INDISS
COMSOL
etc
Ability to generate CAPE-OPEN
"Property Packages" to be used
within compliant modeling tools
The thermo of ProSim can be used in software without satisfactory thermo routines
A thermo expert can prepare with Simulis
Thermodynamics the model for a complex

system, and provide it to his/her colleagues for further "safe" use in their traditional
simulation tool (Aspen Plus, ProSimPlus,)
CO Property
Package
generated by
Simulis
Thermodynamics
Thermo 1.0 and Thermo 1.1 are implemented
www.colan.org
Simulis
Thermodynamics
Client
Software
Microsoft
Excel
ProSimPlus,
MATLAB, etc
Modeling tool
implementing
CO
Thermo
Socket
Aspen Plus, ProII,
Aspen HYSYS,
HTRI, gPROMS
www.prosim.net
Simulis

SIMULIS

WITHIN DPP
Simulis
Thermodynamics
ProSim
Software
Suite
MS-Excel
Add-In
MATLAB
Toolbox
CAPE-
OPEN
"plug"
A.P.I.
Export
files
DPP
Since parameters must be
identified with the model
where they will be used, DPP
does not contain any
thermodynamic model
Tool for regression of
model parameters
(from Dechema)
Allows simultaneous regression of several experimental
data types for instance: VLE + LLE + HE +
+ Azeotropes
20
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Simulis

THE WORKFLOW WITH
SIMULIS
THERMODYNAMICS
Optimize
DPP optimizer
Simulis
Thermodynamics
(models and VLE flashes)
Specify problem
Selection of compounds
Selection of models
Direct access to Simulis
Thermodynamics "calculators" editor

Within DPP
CAPE-OPEN
compatible
modeling
environment
(AspenPlus, HTRI, gPROMS, )
Simulis
Thermodynamics
Client
software
MS-Excel,
MATLAB,
ProSimPlus, etc
Databases
DETHERM,
DIPPR, TRC,
In-house, etc
Raw data
Load raw data
Generate a "Simulis
Thermo Package"
CAPE-OPEN
Compliant
Property
Package
The thermo model
which better fits the
experimental data for
the considered system
CAPE-OPEN
compatible
modeling
environment
(AspenPlus, HTRI, gPROMS, )
www.prosim.net
Simulis

SIMULIS
THERMODYNAMICS CAN BE USED IN

A NUMBER OF WAYS
Simulis
Thermodynamics
ProSim
Software
Suite
MS-Excel
Add-In
MATLAB
Toolbox
CAPE-
OPEN
"plug"
A.P.I.
DPP
Export
files
Modeling tool
implementing
CO
Thermo
Socket
Aspen Plus, ProII,
Aspen HYSYS,
HTRI, gPROMS
Your software
(C++, VB, FORTRAN,)
Tabulated results to :
Aspen TASC (PSF file)
MS-Excel
OLGA (PVT file)
21
www.prosim.net
Simulis

OUTLINE
Thermodynamics
Example of EoS/G
E
models
Thermodynamics
Thermodynamics
Concluding remarks
www.prosim.net
Simulis

Simulis
Thermodynamics
YOU CAN ENRICH SIMULIS
THERMODYNAMICS
WITH YOUR COMPONENTS
Databases
import
H
Cp
k
ij
In-house DB
New components can be added and properties modified
estimation methods included
regression of experimental data tool provided
Existing in-house property databases can also be included
(interface format supplied)
22
www.prosim.net
Simulis

YOU CAN USE OTHER COMMERCIAL
THERMO PACKAGES WITHIN SIMULIS
THERMODYNAMICS
External
software able
to generate
CO packages
(Aspen Properties,
Multiflash,
PPDS,)
CAPE-
OPEN
"socket"
Simulis
Thermodynamics
Databases
import
www.prosim.net
Simulis

CO THERMODYNAMIC SOCKET
Successfully tested with
Multiflash (Infochem)
PPDS (TUV-NEL)
Aspen Properties (AspenTech)
COM Thermo (AspenTech)
IVCSEPThermoSystem (IVC-SEP)
COCO TEA (AmsterCHEM),
etc
Ability to use an external
thermodynamic model
(CAPE-OPEN "Property
Package")
If required, a third party commercial thermo package can be used within any
application embedding Simulis
Thermodynamics
Simulis
Thermodynamics
Client
Software
MS-Excel
ProSimPlus,
MATLAB, etc
External
CAPE-OPEN
Property
Package
External
software able
to generate
CO packages
(Aspen Properties,
Multiflash,
PPDS,)
www.colan.org
Thermo 1.0 and Thermo 1.1 are implemented
23
www.prosim.net
Simulis

Simulis
Thermodynamics
CAPE-
OPEN
"socket"
Databases
import
Here the interface must be
specifically developed by
ProSim team
A good option if you have a
big code and you don't want to
take care of its integration in
Simulis
Thermodynamics
Specific
library
Your thermo
(C++, VB, FORTRAN,)
YOU CAN USE YOUR OWN THERMO PACKAGE
WITHIN SIMULIS
THERMODYNAMICS
www.prosim.net
Simulis

Simulis
Thermodynamics
CAPE-
OPEN
"socket"
Databases
import
Specific
library
"Expert mode"
VBScript
"Expert mode" VBScript:
a framework to easily
develop new property
models
YOU CAN DEVELOP YOUR THERMO PACKAGE
WITHIN SIMULIS
THERMODYNAMICS
In VBScript, a well known
or easy to learn language
taking advantage of
Simulis
Thermodynamics
environment (pure
components properties, unit
conversions and
management,)
24
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Simulis

Simulis
Thermodynamics
CAPE-
OPEN
"socket"
Databases
import
Specific
library
"Expert mode"
VBScript
"Expert
mode"
DLL
Limitations of VBScript
Interpreted language
not very efficient
Useful for
prototyping or
simple functions
(Cp,)
"Expert mode"
DLL
Your thermo
(C++, VB, FORTRAN,)
YOU CAN PLUG A DLL WITH YOUR THERMO
PACKAGE INTO SIMULIS
THERMODYNAMICS
Thermodynamic experts
have access to a
standardized
development framework
to easily plug existing
thermo DLLs
www.prosim.net
Simulis

YOU CAN USE REFPROP WITHIN
SIMULIS
THERMODYNAMICS
Simulis
Thermodynamics
CAPE-
OPEN
"socket"
Databases
import
Specific
library
"Expert mode"
VBScript
"Expert mode"
DLL
Refprop REFPROP
Standard Reference
Database 23
NIST reference database for refrigerants
84 pure fluids and 5 pseudo-pure fluids (air)
Helmoltz energy equation of state, MBWR, Bender
25
www.prosim.net
Simulis

Simulis
Thermodynamics
SIMULIS
THERMODYNAMICS CAN WELCOME

YOUR KNOW-HOW
CAPE-
OPEN
"socket"
Databases
import
Specific
library
"Expert mode"
VBScript
"Expert mode"
DLL
Refprop REFPROP
Standard Reference
Database 23
External
software able
to generate
CO packages
(Aspen Properties,
Multiflash,
PPDS,)
H
Cp
k
ij
In-house DB
Your thermo
(C++, VB, FORTRAN,)
Your thermo
(C++, VB, FORTRAN,)
www.prosim.net
Simulis

Simulis
Thermodynamics
EXAMPLE OF INTERESTING COMBINATION
"Expert mode"
DLL
Your thermo
(C++, VB, FORTRAN,)
Refprop
Modeling tool
implementing
CO
Thermo
Socket
Aspen Plus, ProII,
Aspen HYSYS,
HTRI, gPROMS
CAPE-
OPEN
"plug"
Your thermo legacy code
become CAPE-OPEN
"compliant":
"Usable" in other
applications
No knowledge of CO
technology required
Reduced development
time
You don't need anymore to rely on
your sw provider to maintain the
specific interface with your code
26
www.prosim.net
Simulis

Simulis
Thermodynamics
CAPE-
OPEN
"socket"
External
software able
to generate
CO packages
(Aspen Properties,
Multiflash,
PPDS,)
MATLAB
Toolbox
You can use your favorite thermo package in MATLAB
without any programming effort

www.prosim.net
Simulis

Simulis
Thermodynamics
CAPE-
OPEN
"socket"
External
software able
to generate
CO packages
(Aspen Properties,
Multiflash,
PPDS,)
A.P.I.
Your software
(C++, VB, FORTRAN,)
You can use your favorite thermo
package in your own software (heat
exchanger design,)
27
www.prosim.net
Simulis

Simulis
Thermodynamics
Refprop REFPROP
Standard Reference
Database 23
MS-Excel
Add-In
REFPROP components and
models can be used in a
spreadsheet
You take advantage of both the
accuracy of REFPROP for
refrigerants and the user-
friendliness of Simulis
Thermodynamics
www.prosim.net
Simulis

Simulis
Thermodynamics
CAPE-
OPEN
"socket"
External
software able
to generate
CO packages
(Aspen Properties,
Multiflash,
PPDS,)
You can use your favorite thermo package compliant only with
Thermo 1.0, in an application only compliant with Thermo 1.1
1.0
Modeling tool
implementing
CO
Thermo
Socket
Aspen Plus, ProII,
Aspen HYSYS,
HTRI, gPROMS
CAPE-
OPEN
"plug"
1.1
and vice-versa
1.1
1.0
28
www.prosim.net
Simulis

CONCLUDING REMARKS
Simulis
Thermodynamics is a comprehensive tool

A full set of property models including advanced ones
Extended databases and robust flash algorithms
A full set of services
Its seamless integration in many codes is allowed
All the services available in Simulis
Thermodynamics
become available in the embedding application
Any application embedding Simulis
Thermodynamics
automatically inherits from its CAPE-OPEN standard
compliance
www.prosim.net
Simulis

CONCLUDING REMARKS
Simulis
Thermodynamics allows several levels of use

Within MS-Excel or MATLAB
to perform more or less

complex engineering calculations
Embedded in other applications taking advantage of the
interfaces proposed (CAPE-OPEN, etc)
As a framework to welcome existing thermodynamic models
or to develop new ones in view to use them in other
applications
29
www.prosim.net
Simulis

CONCLUDING REMARKS
These levels of use can coexist in the same
organization allowing:
Minimization of learning time
Consistency of data & results between several applications
Easy deployment of "thermo expert" analysis
Repository of internal knowledge
It's not because you already have a thermo package
that you don't need Simulis
Thermodynamics
Due to our "low-cost" business model, the license
price must not be a limitation
SIMULIS
THERMODYNAMICS, JUST ONE

MORE THERMODYNAMIC PACKAGE ?
APPLICATION: MODELING OF
FORMALDEHYDE-WATER-METHANOL SYSTEM
AND PROPERTIES PREDICTION WITH
IMPLEMENTED EoS/G
E
MODELS
"Thermodynamik-Kolloquium" und
"Ingenieurdaten"
24. - 26. September 2008, Universitt
Erlangen-Nrnberg
Olivier Baudouin, Stphane Dchelotte, Alain Vacher
ProSim SA
Stratge Btiment A
BP 27210
F-31672 LABEGE Cedex
France
E-mail: info@prosim.net
Web: www.prosim.net

ThermodynamikKolloquium Simulisthermo

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1

THERMODYNAMICS, JUST ONE

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics have a "heavy" content

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN BE USED

Thermodynamics is the thermodynamic "heart"

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN BE USED

Thermodynamics, just one more thermodynamic package?

without further programming effort

THERMODYNAMICS CAN BE USED

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN EXPORT

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN BE USED

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN BE USED

Thermodynamics, just one more thermodynamic package?

Thermodynamics the model for a complex

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN BE USED

Thermodynamics, just one more thermodynamic package?

Thermodynamics "calculators" editor

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN BE USED IN

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

Thermodynamics, just one more thermodynamic package?

THERMODYNAMICS CAN WELCOME