SIMULIS THERMODYNAMICS C -O C F U D - Process ... and export of property tables (PSF files to HTFS,...

SIMULIS® THERMODYNAMICSA CAPE-OPEN COMPLIANT FRAMEWORK

FOR USERS AND DEVELOPERS

2007 AIChE Annual MeetingSalt Lake City, Utah

#459e CAPE-OPEN Thermodynamic & Physical Properties Interface (TD002)

Olivier Baudouin, Alain Vacher, Stéphane Déchelotte

ProSim SAStratège Bâtiment ABP 27210F-31672 LABEGE CedexFrance

E-mail: [email protected]: www.prosim.net

www.prosim.net

Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007

OUTLINE

Simulis ® Thermodynamics overview

Its different levels of use

Within Microsoft ® EXCEL

Integrated in other codes

As a framework to develop new thermodynamic models or to welcome existing ones

Concluding remarks

www.prosim.net


SIMULIS® THERMODYNAMICS

Software component

for computing thermophysical properties and

phase equilibria on pure components

or mixtures

in Microsoft ® Excel, Matlab ® or other

applications

www.prosim.net


THERMO-PHYSICAL PROPERTIES SUPPORTED

� Derivatives of the properties with respect to temperature, pressure and number of moles are also provided

Transport propertiesIsobaric specific heat (Cp)Dynamic viscosity Thermal conductivity DensityMolar VolumeMolar densitySurface tensionMolecular weight

Thermodynamic propertiesEnthalpy (H)Entropy (S)Internal energy (U)Isochoric specific heat (Cv)Enthalpy of vaporization

Compressibility propertiesCompressibility factor Gamma (Cp/Cv ratio)Sound speed

Non-ideal propertiesActivity coefficientsFugacity coefficients and FugacityLn of fugacity coefficients

www.prosim.net


FLASHES SUPPORTED

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 temperatures and pressuresFlash 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)

www.prosim.net


New components can be added and properties modified

Estimation methods are included

A regression of experimental data tool is provided

Existing in-house property databases can be include d

All the properties of pure components can be access ed, modified, plotted,…

PURE COMPONENT PROPERTIES

Supplied with a database of over 2 000 components i ncluding AIChE's DIPPR ® database

www.prosim.net


A WIDE SET OF THERMODYNAMIC MODELS

Equations of StateSoave-Redlich-Kwong (SRK)

Peng-Robinson (PR)Lee-Kesler-Plöcker (LKP)

Benedict-Webb-Rubin modified Starling (BWRS)

Nakamuraetc…

Activity coefficients modelsNRTL

UNIQUACUNIFAC (Larsen, Dortmund,…)

Wilson

etc…

Combined approach modelsMHV2MHV1

PSRK

etc…

Specific systemsPure Water (NBS/NRC steam tables - IAPS,1984)

Amines

Sour-Wateretc…

ElectrolytesEdwardsUNIQUAC electrolyte

ULPDHS

etc…� BIP databases included

� New methods are continuously implemented to cover a wide field of applications: oil & gas, fine chemicals, etc…

www.prosim.net


0

200

400

600

800

1000

1200

1400

1600

1800

2000

2200

-300 -200 -100 0 100 200 300

Pressure (psi)

Temperature (°F)

Tc=222.876Pc=1 871.646

Temp.=60.000Pres.=600.000

EXAMPLE OF CALCULATION PERFORMED

WITH SIMULIS® THERMODYNAMICS

Phase envelope and hydrate line of a natural gas mixt ure with PR EOS

www.prosim.net


A FULL SET OF SERVICES AVAILABLE

Data regression of pure components experimental pro perties

Graphical display of properties on temperature, pre ssure or composition ranges

Generation and export of property tables (PSF files to HTFS, PVT files to OLGA…)

Estimation of pure component properties

Link with DPP

Calculation of petroleum fractions properties

Unit conversions

etc…

� All these services become automatically available i n any software embedding Simulis ® Thermodynamics

www.prosim.net


OUTLINE






Concluding remarks

www.prosim.net


WITHIN MICROSOFT® EXCEL

Thermodynamic functions are added to Microsoft ® Excel …

…and used in spreadsheets as native Excel functions …

… to perform more or less complex engineering calculations …

…but with rigorous thermodynamics

www.prosim.net


EXAMPLE OF A MCCABE & THIELE METHOD

FOR BINARY DISTILLATION IN EXCEL

www.prosim.net


OUTLINE






Concluding remarks

www.prosim.net


SEAMLESS INTEGRATION IN ANY CODE

� Visual Basic or VBA (Microsoft ® Excel)

� MATLAB ®

� C++

� Delphi

� FORTRAN

� C#

� etc…

��However, the interface between the embedding applic ation and Simulis ®

Thermodynamics must be coded

Thanks to its component based architecture, Simulis ®

Thermodynamics can be easily embedded in any applic ation that supports the COM/DCOM technology:

www.prosim.net


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 thermo package can be us ed within any application embedding Simulis ® Thermodynamics

Implementation �Thermo 1.0�Thermo 1.1 (Nov. 2007)

ExternalCAPE-OPEN

PropertyPackage

Simulis ®

Thermodynamics

ClientSoftware

MS-ExcelProSimPlus,MATLAB, etc

External software able to generate

CO packages(Aspen Properties,

Multiflash, PPDS,…)

www.colan.org

www.prosim.net


CO THERMODYNAMIC PLUG

Successfully tested in �Aspen Plus (2004 and v12.1)

�Aspen Hysys (2004 and v3.2)

�PRO/II (v7.1)

�gPROMS®

�Xist (HTRI)�UNISIM Design�etc…

Ability to generate CAPE-OPEN "Property Packages" to be used within

compliant modeling tools

� The thermo of ProSim can be used in software withou t satisfactory thermo routines

� A thermo expert can prepare with Simulis ® Thermodynamics the model for a complex system, and provide it to its colleagues fo r further "safe" use in their traditional simulation tool (AspenPlus, ProSimPlus,…)

Modeling tool implementing

COThermo Socket

(AspenPlus, HTRI, ProSimPlus, etc)

CO PropertyPackagegenerated by

Simulis ®

Thermodynamics

Implementation �Thermo 1.0�Thermo 1.1 (Nov. 2007)

www.colan.org

Simulis ®

Thermodynamics

ClientSoftware

Microsoft ® ExcelProSimPlus,MATLAB, etc

www.prosim.net


�Any application that embeds Simulis ® Thermodynamics automatically inherits from its CAPE-OPEN standard compliance

�Seamless integration of Simulis ® Thermodynamics in many codes is allowed

IMPLEMENTS THE STANDARDIZED

CAPE-OPEN INTERFACESwww.colan.org

www.prosim.net


INTEGRATION IN PROSIMPLUS

ThermodynamicsChemical Reactions

Unit OperationsNumerical Methods

GUI

Conventional simulatorMonolithic program (generally divided

into several source files and DLLs)

Unit Operations

Chemical Reactions

GUI

Numerical Methods

Thermodynamics

Simulis ®

Thermodynamics

ProSimPlusThermodynamic calculations are performed within a component (Simulis ® Thermodynamics)

This component implements CAPE-OPEN interfaces (Plug & Socket)

ProSimPlus also implements CO Unit Socket

www.prosim.net


OUTLINE






Concluding remarks

www.prosim.net


THE "EXPERT MODE"

For users who want:

� to develop their own new thermodynamic models

� or to integrate in Simulis ® Thermodynamics exiting models

� taking advantage of Simulis ® Thermodynamics environment (pure components properties, unit conversions and management,…)

� in view to use these developments in other applications (commercial software, Excel, legacy codes, …)

Two possibilities are offered:

1. VBScript models

2. External DLL models

www.prosim.net


VBSCRIPT MODELS

Function parameters must satisfy a predefined

syntax (name, type)

Code is directly entered in Simulis®

Thermodynamics

A skeleton is provided

Many available functions

www.prosim.net


EXTERNAL DLL MODELS

Function parameters must satisfy a predefined

syntax (name, type)

User parameters are supported

Many available functions

An external DLL is plugged

www.prosim.net


VBScript models:

� Interpreted language �� not very efficient

� Useful 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 (with some modifications)

� More efficient ��In both cases access to pure component properties, uni ts management,…

VBSCRIPT MODELS VS DLL MODELS

www.prosim.net


VBScript, external DLL and native models can be mixed (each one computing a different property)

Native models will be used except when a VBScript model or a DLL model is available

Priorities must be given

THE "EXPERT MODE"

www.prosim.net


Combination of VBScript, external DLL and native models is supported

Native DLL forcalculation of

H and Cp

User DLL forcalculation of

H and Cp

H (Cp)

Cp

H (Cp)CpH (Cp)

H (Cp)

However, no "true re-entrance"

between different modes

THE "EXPERT MODE"

www.prosim.net


Both VBScript and external DLL models can be used in CAPE-OPEN thermodynamic packages built with Simulis ® Thermodynamics

THE "EXPERT MODE"

"Expert Mode" of Simulis ® Thermodynamics vs CAPE-

OPEN Thermo Wizard

� Easy configuration (access to standard pure components databases,…)

� Predefined access to pure components properties

� User-friendly existing GUIs to access parameters

� Full rewriting is not required (possibility to mix with native existing models)

www.prosim.net


CONCLUDING REMARKS

Simulis ® Thermodynamics allows several levels of use�Within Microsoft ® Excel to perform more or less

complex engineering calculations�Embedded 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 ("Expert Mode")

www.prosim.net


CONCLUDING REMARKS

These levels of use can coexist in the same organization allowing:�Minimization of learning time�Consistency of data & results between several appli cations�Reusability of available expertise�Permanence of internal knowledge

The "Expert Mode" of Simulis ® Thermodynamics can be an alternative to CO Thermo Wizard in order to make thermo legacy codes CAPE-OPEN compliant �No knowledge of CAPE OPEN technology required�Reduced development time

SIMULIS® THERMODYNAMICSA CAPE-OPEN COMPLIANT FRAMEWORK

FOR USERS AND DEVELOPERS

2007 AIChE Annual MeetingSalt Lake City, Utah

#459e CAPE-OPEN Thermodynamic & Physical Properties Interface (TD002)

Olivier Baudouin, Alain Vacher, Stéphane Déchelotte

ProSim SAStratège Bâtiment ABP 27210F-31672 LABEGE CedexFrance

E-mail: [email protected]: www.prosim.net

Date post:	14-Apr-2018
Category:	Documents
Upload:	dokiet
View:	225 times
Download:	4 times

SIMULIS THERMODYNAMICS C -O C F U D - Process ... and export of property tables (PSF files to HTFS,...

Documents