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Simulis® Thermodynamics: an open framework for users and developersSimulis® Thermodynamics: an open framework for users and developers
23rd European Symposium on Applied ThermodynamicsNice, France
Olivier Baudouin, Alain Vacher, Stéphane Dechelotte
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Outline
Simulis® Thermodynamics overview
Services available
"Integrability" capability of Simulis® Thermodynamics
Simulis® Thermodynamics and CAPE-OPEN
"Package" concept inside Simulis® Thermodynamics
Expert mode of Simulis® ThermodynamicsVBScriptUser DLLApplication example - REFPROP
Conclusion
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Simulis®
Thermodynamics
ProSimPlus, ProPhyPlus 2…ProSimPlus, ProPhyPlus 2…
Native libraryNative library
Simulis® Thermodynamics
Software component
for computing
thermodynamic
properties and phase
equilibria on pure
components
or mixtures
in Microsoft® Excel,
MATLAB® or any
application
Transport properties(Cp, µ, λ, σ…)
Compressibility properties(Z, Cp/Cv…)
Thermodynamic properties(H, S, U…)
Non ideal properties(γ, Φ)
Derivatives of the properties wrt
temperature, pressure, composition
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
A large choice of flashes
Liquid-Liquid equilibriaFlash at given temperature and pressure
Liquid-Liquid-Vapor equilibriaBubble temperatureFlash at given enthalpy and pressureFlash at given temperature and pressureFlash at given vaporization ratio and pressure
PωVHSU
P ω V H STT
ULiquid-Vapor equilibriaBubble and dew temperature and pressureFlash at given temperature (T) and pressure (P) Flash at given vaporization ratio (ω) 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
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
A wide set of thermodynamic modelsEquations of State
Soave-Redlich-Kwong (SRK)Peng-Robinson (PR)Predictive Peng Robinson 78 (PPR78)Lee-Kesler-Plöcker (LKP)Benedict-Webb-Rubin modified Starling (BWRS)Nakamuraetc…
Activity coefficients modelsNRTLUNIQUACUNIFACsWilsonetc…
Combined approach modelsMHV2MHV1PSRKetc…
Specific systemsPure Water (NBS/NRC steam tables - IAPS,1984)
Chao-Seader, Grayson-StreedSour-WaterCarboxylic acidsFormaldehydeetc…
ElectrolytesEdwardsUNIQUAC electrolyteULPDHSAminesetc…
The various available methods have been selected to cover a wide field of applications: oil & gas, fine chemicals, etc…
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
New components can be added and properties modified (estimation methods and regression of experimental data tools provided)
Existing property databases can easily be included
Mixtures with up to 200 compounds can be investigated
All the properties of the pure components can be accessed, modified, plotted,…
BIP databases included
Reliable pure component properties
Supplied with a database of over 1 900 components including AIChE's DIPPR® database
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
A full set of services available
Data regression of pure components experimental properties
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
A full set of services available
Data regression of pure components experimental propertiesAn interactive calculation service
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Data regression of pure components experimental propertiesAn interactive calculation serviceGraphical display of properties on temperature, pressure or composition ranges
A full set of services available
0
10
20
30
40
50
60
70
80
90
100
110
120
130
140
100 200 300 400 500
Pre
ssur
e
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
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Data regression of pure components experimental propertiesAn interactive calculation serviceGraphical display of properties on temperature, pressure or composition rangesGeneration and export of property tables (PSF files to HTFS, PVT files to OLGA…)
A full set of services available
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Data regression of pure components experimental propertiesAn interactive calculation serviceGraphical display of properties on temperature, pressure or composition rangesGeneration and export of property tables (PDS files to HTFS, PVT files to OLGA…)Calculation of petroleum fractions properties
A full set of services available
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Data regression of pure components experimental propertiesAn interactive calculation serviceGraphical display of properties on temperature, pressure or composition rangesGeneration and export of property tables (PDS files to HTFS, PVT files to OLGA…)Calculation of petroleum fractions propertiesEstimation of pure component propertiesUnit conversions management tooletc…
A full set of services available
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Simulis®
Thermodynamics
Add-inMicrosoft
Excel
Microsoft® ExcelMicrosoft® Excel
ProSimPlus, ProPhyPlus 2…ProSimPlus, ProPhyPlus 2…
Native libraryNative library
"Integrability" capacity
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Add-In Microsoft® Excel
Thermodynamic functions are added to Microsoft® Excel
And used in spreadsheets as native functions
To perform more or less complex engineering calculations
With rigorous thermodynamics
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Simulis®
Thermodynamics
Add-inMicrosoft
Excel
Microsoft® ExcelMicrosoft® Excel
ToolboxMATLAB
MATLAB®MATLAB®
PlugCAPE-OPEN
P.M.E. CAPE-OPEN(Aspen Plus, Hysys, ProII…)
P.M.E. CAPE-OPEN(Aspen Plus, Hysys, ProII…)
ProSimPlus, ProPhyPlus 2…ProSimPlus, ProPhyPlus 2…
Native libraryNative library
"Integrability" capacity
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
CO Thermodynamic Plug
Successfully tested in Aspen PlusAspen HysysPRO/IIgPROMS®
Xist (HTRI)UNISIM DesignCOCO COFEBelsim VALIINDISS
Ability to generate CAPE-OPEN "Property Packages" to be used within compliant modeling tools
Modeling tool implementing
COThermo Socket
(AspenPlus, HTRI, ProSimPlus, etc)
CO PropertyPackagegenerated by
Simulis®Thermodynamics
Implementation Thermo 1.0Thermo 1.1
www.colan.org
Simulis®
Thermodynamics
ClientSoftware
MS-ExcelProSimPlus,MATLAB, etc
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Simulis®
Thermodynamics
Add-inMicrosoft
Excel
Microsoft® ExcelMicrosoft® Excel
ToolboxMATLAB
MATLAB®MATLAB®
PlugCAPE-OPEN
P.M.E. CAPE-OPEN(Aspen Plus, Hysys, ProII…)
P.M.E. CAPE-OPEN(Aspen Plus, Hysys, ProII…)
A.P.I.(C++, VB…)
…"know-how" …"know-how"
ProSimPlus, ProPhyPlus 2…ProSimPlus, ProPhyPlus 2…
Native libraryNative library
All these features will be available for thermodynamics models implemented with the expert mode
"Integrability" capacity
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
"Package" concept1st Step: Expert performs his thermodynamic analysis
(quality of pure substance properties, pertinence of model retained to model the studied system)
2nd Step: Expert perpetuates his "know-how" => easy creation of data package
3rd Step: Create automatically an installation script4th Step: Deploy (E-Mail, company network) to company's members
Adoption of a thermodynamic standard usable at each step of process development (from R&D to
Engineering to Plant Operation) with different tools (commercial and in-house)
Packages are automatically CAPE-OPEN compliant
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Simulis® Thermodynamics overview
Services available
"Integrability" capability of Simulis® Thermodynamics
Simulis® Thermodynamics and CAPE-OPEN
"Package" concept inside Simulis® Thermodynamics
Expert mode of Simulis® ThermodynamicsVBScriptUser DLLApplication example - REFPROP
Conclusion
Outline
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Expert mode
Provide thermodynamic experts with a simple and standardized development framework:
to develop their own new thermodynamic modelsor to integrate in Simulis® Thermodynamics existing thermodynamic models
supplying developers with tests and debugging facilitiestaking advantage of Simulis® Thermodynamics environment (pure components properties, unit conversions and management,…)
in view to use these developments in other applications (commercial software, Microsoft® Excel, MATLAB®, legacy codes …) Two possibilities are offered:
VBScript modelsExternal DLL models
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
VBScript models – An integrated solution
Function parameters must satisfy a predefined syntax (name, type, units)
Code is directly entered in Simulis®
Thermodynamics
A skeleton is provided Many
available functions
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
External DLL models
Function parameters must satisfy a predefined syntax (name, type, units)
User parameters are supported
Many available functions
An external DLL is plugged (C++,
Fortran…)
Test facility
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
VBScript models:Interpreted language (Well known) not efficientUseful for prototyping or simple functions (Cp,…)
Can be a first step
DLL models:Can be built using any language (FORTRAN, C++,…)
Allows re-use of existing codes (wrapping to match the predefined syntax)
More efficient In both cases access to pure components properties, units management,…
Expert mode
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Application example - REFPROPNIST Reference Fluid Thermodynamic and Transport Properties Database (REFPROP) vers. 8.0
84 pure fluids5 pseudo-pure fluids (air…)Mixture up to 20 componentsHelmoltz energy equation of state, MBWR, Bender…Provide customers with an executable and a specific DLL fully documented
Use of REFPROP with the expert mode of Simulis ThermodynamicsDevelopment of a specific DLL to match the Simulis Thermodynamics entry point predefined syntax New REFPROP
release:No more
development required
SimulisExpertMode
"Wrapping" DLL Refprop.dll
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Standardized interface(ST Flash)
ST FlashREFPROP DLLEntry point
Wrapping code (type, units, parameters,…)
Application example - REFPROP
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
All Simulis Thermodynamics services are available with REFPROP modelsCalculation servicePSF File export Diagram service…
200
300
400
500
600
0 10 20 30 40
Temperature (K)
Molar entropy (cal/mol/K)
TS diagram
Application example - REFPROP
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Via Simulis Thermodynamics, REFPROP is also available in:Microsoft® Excel, MATLAB®
Any application supporting the COM/DCOM technology (C#, VB.NET, Visual Basic, C++, Delphi, FORTRAN…)
All Process Modeling Environment CAPE-OPEN compliant (Aspen Plus, PRO/II, ProSimPlus, gPROMS, Aspen Hysys, HTRI Suite, Unisim Design, COCO COFE, Belsim VALI, INDISS…)
Application example - REFPROP
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
Concluding remarks
Simulis® Thermodynamics is a comprehensive, flexible and open mixture properties and fluid phase equilibria calculation serverIt allows several levels of use
Within Excel to perform more or less complex engineering calculationsEmbedded in other applications taking advantage of the CAPE-OPEN standard interfaces implemented (plug & socket)As a framework to welcome existing thermodynamic models or to develop new ones in view to use them in other applications
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
www.prosim.net
These levels of use can coexist in the same organization allowing
Minimization of learning timeConsistency of data & results between several applicationsReusability of available expertisePermanence of internal knowledge
The expert mode of Simulis® Thermodynamics can be used to make thermo legacy codes CAPE-OPEN compliant
No knowledge of CAPE OPEN technology requiredReduced development time
Concluding remarks
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