1. #476 – Experiences with CAPE-OPEN Interfaces
New Implementation of CAPE-OPEN Thermo 1.1 in ProSim’s Software
Olivier Baudouin, Stéphane Dechelotte, Alain Vacher
#476 – Experiences with CAPE-OPEN Interfaces
2008 AIChE Annual Meeting: Philadelphia, PA

2. Outline Simulis® Thermodynamics Overview ProSimPlus® Overview
ProSim’s Software and CAPE-OPEN: Main Milestones
ProSim’s Software and CAPE-OPEN: Demos
Demo 1a: Unit Socket (using Thermo 1.0)
Demo 1b: Unit Socket (using Thermo 1.1)
Demo 2: Simulis® Thermodynamics as a Bridge
Conclusion

3. ProSimPlus, ProPhyPlus 2…
Simulis® Thermodynamics
Software component
for computing thermodynamic
properties and phase equilibria on pure substances
or mixtures
in Microsoft® Excel, MATLAB® or any application
ProSimPlus, ProPhyPlus 2…
Transport properties
(Cp, µ, λ, σ…)
Compressibility properties
(Z, Cp/Cv…)
Thermodynamic properties
(H, S, U…)
Non ideal properties
(γ, Φ)
Simulis®
Thermodynamics
Simulis®
Thermodynamics
Derivatives of the properties wrt temperature, pressure, composition
Native library

4. A wide set of thermodynamic models
Equations of State
Soave-Redlich-Kwong (SRK)
Peng-Robinson (PR)
Predictive Peng Robinson 78 (PPR78)
Lee-Kesler-Plöcker (LKP)
Benedict-Webb-Rubin modified Starling (BWRS)
Nakamura
etc…
Activity coefficients models
NRTL
UNIQUAC
UNIFACs
Wilson
Combined approach models (EoS/GE)
MHV2
MHV1
PSRK
Specific systems
Pure Water (NBS/NRC steam tables - IAPS,1984)
Chao-Seader, Grayson-Streed
Sour-Water
Carboxylic acids
Formaldehyde
Electrolytes
Edwards
UNIQUAC electrolyte
ULPDHS
Amines and acid gases
The various available methods have been selected to cover a wide field of applications: oil & gas, fine chemicals, etc…

5. A full set of services available
Data regression of pure components experimental properties

6. A full set of services available
Data regression of pure components experimental properties
An interactive calculation service

7. A full set of services available
Data regression of pure components experimental properties
An interactive calculation service
Graphical display of properties on temperature, pressure or composition ranges

8. A full set of services available
Data regression of pure components experimental properties
An interactive calculation service
Graphical display of properties on temperature, pressure or composition ranges
Generation and export of property tables (PSF files to HTFS, PVT files to OLGA…)

9. A full set of services available
Data regression of pure components experimental properties
An interactive calculation service
Graphical display of properties on temperature, pressure or composition ranges
Generation and export of property tables (PDS files to HTFS, PVT files to OLGA…)
Calculation of petroleum fractions properties

10. A full set of services available
Data regression of pure components experimental properties
An interactive calculation service
Graphical display of properties on temperature, pressure or composition ranges
Generation and export of property tables (PDS files to HTFS, PVT files to OLGA…)
Calculation of petroleum fractions properties
Management of UNIFACs versions
Estimation of pure component properties
Unit conversions management tool
etc…
Provide user with quite all tools required for thermodynamics analysis

11. ProSimPlus, ProPhy Plus… (Aspen Plus, Hysys, ProII…)
Simulis® Thermodynamics
« Client » applications
ProSimPlus, ProPhy Plus…
MATLAB®
P.M.E. CAPE-OPEN
(Aspen Plus, Hysys, ProII…)
Plug
CAPE-OPEN
Toolbox
MATLAB
A.P.I.
(C++, VB…)
Microsoft
Excel
Add-In
Specific
library
"Socket"
RefProp
Expert Mode VBScript
DLL)
Microsoft® Excel
…"know-how"
Simulis®
Thermodynamics
Thermodynamic expert
Simple and standardized development framework
Integrate know-how (new one or existing one)
Standardized integration structure (entry point, user parameters)
Validated development framework for integration and exploitation
Calculation kernel 11

12. ProSimPlus, ProPhy Plus… (Aspen Plus, Hysys, ProII…)
Simulis® Thermodynamics
« Client » applications
ProSimPlus, ProPhy Plus…
MATLAB®
P.M.E. CAPE-OPEN
(Aspen Plus, Hysys, ProII…)
Plug
CAPE-OPEN
Toolbox
MATLAB
A.P.I.
(C++, VB…)
Microsoft
Excel
Add-In
Specific
library
"Socket"
RefProp
Expert Mode VBScript
DLL)
Microsoft® Excel
…"know-how"
Simulis®
Thermodynamics
Thermodynamic expert
…"know-how"
Property Packages
(Multiflash, PPDS…)
RefProp
Calculation kernel 12

13. (Aspen Plus, Hysys, ProII…) ProSimPlus, ProPhy Plus…
Simulis® Thermodynamics
Microsoft® Excel
MATLAB®
P.M.E. CAPE-OPEN
(Aspen Plus, Hysys, ProII…)
…"know-how"
Property Packages
(Multiflash, PPDS…)
RefProp
Thermodynamic expert
ProSimPlus, ProPhy Plus…
Calculation kernel
« Client » applications
+ Export services:
PSF (Aspen TASC)
PVTSim (OLGA) …
Plug
CAPE-OPEN
Toolbox
MATLAB
A.P.I.
(C++, VB…)
Microsoft
Excel
Add-In
Specific
library
"Socket"
Expert Mode VBScript
DLL)
Simulis®
Thermodynamics 13

14. Graphical User Interface
Steady State Simulation & Optimization
Process engineering software
Rigorous mass and energy balance
Wide range of industrial steady state processes
Graphical User Interface
Unit Operation
Models
Chemical
Reactions
Instantaneous
Equilibrated
Kinetic controlled
Complex
Unit Operation
Models
Chemical
Reactions
Simulis®
Thermodynamics
Numerical
Tools
Highly non ideal mixtures
Numerous recycle loops
Very large flowsheets
Numerical methods adapted to each unit operation
Analytical derivatives widely used
Windows standards
Very intuitive use
Ergonomics so as to propose solutions as simple and intuitive as possible
Plug Flow Reactors
Continuous Stirred Tanks Reactors
Distillation columns…
Plate Fin Heat Exchangers
Reactive distillation
Rate Based Multistage Separators 14

15. Steady State Simulation & Optimization
Aspen TASC (PSF file)
OLGA (PVT file)

16. Outline Simulis® Thermodynamics Overview ProSimPlus® Overview
ProSim’s Software and CAPE-OPEN: Main Milestones
ProSim’s Software and CAPE-OPEN: Demos
Demo 1a: Unit Socket (using Thermo 1.0)
Demo 1b: Unit Socket (using Thermo 1.1)
Demo 2: Simulis® Thermodynamics as a Bridge
Conclusion

17. Main milestones: Simulis® Thermodynamics
March  First commercial release 1.0
Thermodynamic Plug & Socket CAPE-OPEN 1.0
February 2006  Handling of a 2nd liquid phase
Extension of CAPE-OPEN specifications 1.0
March  Release 1.3
Thermodynamic Plug & Socket CAPE-OPEN 1.1

18. Main milestones: ProSimPlus®
August  ProSimPlus® 2.x release
Simulis® Thermodynamics integration
Thermodynamic Plug & Socket CAPE-OPEN 1.0
October 2006  Unit Socket CAPE-OPEN 1.0
U.O. compliant with CAPE-OPEN Thermodynamic 1.0
Information Object: a CAPE-OPEN real parameter
April  Unit Socket CAPE-OPEN 1.0
U.O. compliant with CAPE-OPEN Thermodynamic 1.1
Thermodynamic Plug & Socket CAPE-OPEN 1.1
November 2008  ProSimPlus® 3.x release
Information Object: a CAPE-OPEN collection of CAPE-OPEN parameters

19. Outline Simulis® Thermodynamics Overview ProSimPlus® Overview
ProSim’s Software and CAPE-OPEN: Main Milestones
ProSim’s Software and CAPE-OPEN: Demos
Demo 1a: Unit Socket (using Thermo 1.0)
Demo 1b: Unit Socket (using Thermo 1.1)
Demo 2: Simulis® Thermodynamics as a Bridge
Conclusion

20. Demo 1a - Unit Socket (using Thermo 1.0)
ProSimPlus®
Simulis® Thermodynamics
TP VL flash an C1/C2 mixture
an external thermodynamic package: RefProp
external CO compliant flash UO: CousCous (COCO)
other ports
(information & energy)
input material ports
output material ports
CAPE-OPEN
Unit Operation 1.0
Material Objects 1.0

21. Demo 1b - Unit Socket (using Thermo 1.1)
ProSimPlus®
Simulis® Thermodynamics
Same simple example as previous one
Thermodynamic CAPE-OPEN standards 1.1
other ports
(information & energy)
input material ports
output material ports
CAPE-OPEN
Unit Operation 1.0
Material Objects 1.1

22. Demo 2 - Simulis® Thermodynamics as a bridge
ProSimPlus®
Simulis® Thermodynamics
CAPE-OPEN
Thermo
Property Package
Version 1.0
other ports
(information & energy)
input material ports
output material ports
CAPE-OPEN
Unit Operation 1.0
Material Objects 1.1

23. CAPE-OPEN Thermo 1.1: tests performed
Tests have been successfully performed (with help of CO-LaN) with all the software implementing this new standard:
COCO COFE (Socket)
COCO TEA (Plug)
VMG Thermo (Plug & Socket)
Multiflash (Plug)
COMSOL (Socket)

24. Concluding remarks Simulis® thermodynamics is a comprehensive tool
full set of property models and services
extended databases and robust flash algorithms
… and a framework to welcome existing thermodynamic models or to develop new ones in view to use them in other applications
…implementing CAPE-OPEN standards 1.0 and 1.1 (plug & socket)
…allowing seamless integration in many codes
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
ProSimPlus is CAPE-OPEN compliant 1.0 for unit operation and 1.0 and 1.1 for thermodynamics thanks to Simulis® Thermodynamics integration

25. #476 – Experiences with CAPE-OPEN Interfaces
New Implementation of CAPE-OPEN Thermo 1.1 in ProSim’s Software
Olivier Baudouin, Stéphane Dechelotte, Alain Vacher
#476 – Experiences with CAPE-OPEN Interfaces
2008 AIChE Annual Meeting: Philadelphia, PA