Simulis Thermodynamics: an open framework for …® Thermodynamics: an open framework for users and developers Thermodynamics: an open framework 23rd European Symposium on Applied

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

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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


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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


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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


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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…


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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


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A full set of services available

Data regression of pure components experimental properties


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Data regression of pure components experimental propertiesAn interactive calculation service


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Data regression of pure components experimental propertiesAn interactive calculation serviceGraphical display of properties on temperature, pressure or composition ranges


0

10

20

30

40

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60

70

80

90

100

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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


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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…)



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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



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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…



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Simulis®

Thermodynamics

Add-inMicrosoft

Excel

Microsoft® ExcelMicrosoft® Excel



"Integrability" capacity


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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


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Simulis®

Thermodynamics

Add-inMicrosoft

Excel


ToolboxMATLAB

MATLAB®MATLAB®

PlugCAPE-OPEN

P.M.E. CAPE-OPEN(Aspen Plus, Hysys, ProII…)






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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


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Simulis®

Thermodynamics

Add-inMicrosoft

Excel


ToolboxMATLAB

MATLAB®MATLAB®

PlugCAPE-OPEN



A.P.I.(C++, VB…)

…"know-how" …"know-how"



All these features will be available for thermodynamics models implemented with the expert mode



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"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


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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


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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


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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


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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


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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


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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


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Standardized interface(ST Flash)

ST FlashREFPROP DLLEntry point

Wrapping code (type, units, parameters,…)

Application example - REFPROP


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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



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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…)



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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


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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

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: an open framework for …® Thermodynamics: an open framework for users and developers Thermodynamics: an open framework 23rd European Symposium on Applied

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