#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

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

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

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…

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

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

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

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…)

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

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

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

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

(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

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

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

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

Main milestones: Simulis® Thermodynamics March 2005  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 2008  Release 1.3 Thermodynamic Plug & Socket CAPE-OPEN 1.1

Main milestones: ProSimPlus® August 2006  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 2008  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

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

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

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

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

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)

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

#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