2007 AIChE Annual Meeting
Salt Lake City, Utah
#459e CAPE-OPEN Thermodynamic & Physical
Properties Interface (TD002)
SIMULIS® THERMODYNAMICS
A
CAPE-OPEN COMPLIANT FRAMEWORK
FOR USERS AND DEVELOPERS
Olivier Baudouin, Alain Vacher, Stéphane Déchelotte
ProSim SA
Stratège Bâtiment A
BP 27210
F-31672 LABEGE Cedex
France
E-mail: info@prosim.net
Web: www.prosim.net
OUTLINE
www.prosim.net
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
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
SIMULIS® THERMODYNAMICS
www.prosim.net
Software component
for computing thermophysical properties and
phase equilibria on pure components
or mixtures
in Microsoft® Excel, Matlab® or other
applications
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
THERMO-PHYSICAL PROPERTIES SUPPORTED
www.prosim.net
Transport properties
Isobaric specific heat (Cp)
Dynamic viscosity
Thermal conductivity
Density
Molar Volume
Molar density
Surface tension
Molecular weight
Compressibility properties
Compressibility factor
Gamma (Cp/Cv ratio)
Sound speed
Thermodynamic properties
Enthalpy (H)
Entropy (S)
Internal energy (U)
Isochoric specific heat (Cv)
Enthalpy of vaporization
Non-ideal properties
Activity coefficients
Fugacity coefficients and Fugacity
Ln of fugacity coefficients
Derivatives of the properties with respect to
temperature, pressure and number of moles
are also provided
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
FLASHES SUPPORTED
www.prosim.net
Liquid-Vapor equilibria
Bubble and dew temperatures and pressures
Flash 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)
T P ω V H S U
T
P
ω
V
H
S
U
Liquid-Liquid-Vapor equilibria
Bubble temperature
Liquid-Liquid equilibria
Flash at given enthalpy and pressure
Flash at given temperature and pressure
Flash at given temperature and
pressure
Flash at given vaporization ratio and
pressure
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
PURE COMPONENT PROPERTIES
www.prosim.net
Supplied with a database of over 2 000 components including
AIChE's DIPPR® database
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 included
All the properties of pure components can be accessed,
modified, plotted,…
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
A WIDE SET OF THERMODYNAMIC MODELS
www.prosim.net
Equations of State
Soave-Redlich-Kwong (SRK)
Peng-Robinson (PR)
Lee-Kesler-Plöcker (LKP)
Benedict-Webb-Rubin modified Starling (BWRS)
Nakamura
etc…
Activity coefficients models
NRTL
UNIQUAC
UNIFAC (Larsen, Dortmund,…)
Wilson
etc…
BIP databases included
New methods are continuously implemented to
cover a wide field of applications: oil & gas, fine
chemicals, etc…
Combined approach models
MHV2
MHV1
PSRK
etc…
Specific systems
Pure Water (NBS/NRC steam tables - IAPS,1984)
Amines
Sour-Water
etc…
Electrolytes
Edwards
UNIQUAC electrolyte
ULPDHS
etc…
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
www.prosim.net
EXAMPLE OF CALCULATION PERFORMED
WITH SIMULIS® THERMODYNAMICS
Phase envelope and hydrate line of a natural gas mixture with PR EOS
Pressure (psi)
2200
Tc=222.876
Pc=1 871.646
2000
1800
1600
1400
1200
1000
800
Temp.=60.000
Pres.=600.000
600
400
200
0
-300
-200
-100
0
100
Temperature (°F)
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
200
300
A FULL SET OF SERVICES AVAILABLE
www.prosim.net
Data regression of pure components experimental properties
Graphical display of properties on temperature, pressure 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 in
any software embedding Simulis® Thermodynamics
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
OUTLINE
www.prosim.net
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
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
WITHIN MICROSOFT® EXCEL
www.prosim.net
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
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
www.prosim.net
EXAMPLE OF A MCCABE & THIELE METHOD
FOR BINARY DISTILLATION IN EXCEL
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
OUTLINE
www.prosim.net
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
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
SEAMLESS INTEGRATION IN ANY CODE
www.prosim.net
Thanks to its component based architecture, Simulis®
Thermodynamics can be easily embedded in any application
that supports the COM/DCOM technology:
Visual Basic or VBA (Microsoft® Excel)
MATLAB®
C++
Delphi
FORTRAN
C#
etc…
However, the interface between the embedding application and Simulis®
Thermodynamics must be coded
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
CO THERMODYNAMIC SOCKET
www.prosim.net
www.colan.org
Ability to use an external
thermodynamic model
(CAPE-OPEN "Property
Package")
Implementation
Thermo 1.0
Thermo 1.1 (Nov. 2007)
External
software able
to generate
CO packages
(Aspen Properties,
Multiflash,
PPDS,…)
External
CAPE-OPEN
Property
Package
Successfully tested with
Multiflash (Infochem)
PPDS (TUV-NEL)
Aspen Properties (AspenTech)
COM Thermo (AspenTech)
IVCSEPThermoSystem (IVC-SEP)
COCO TEA (AmsterCHEM),
etc…
Simulis®
Client
Software
Thermodynamics
MS-Excel
ProSimPlus,
MATLAB, etc
If required, a third party thermo package can be used within any application
embedding Simulis® Thermodynamics
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
CO THERMODYNAMIC PLUG
www.prosim.net
Successfully tested in www.colan.org
Ability to generate CAPE-OPEN
Aspen Plus (2004 and v12.1)
"Property Packages" to be used within Aspen Hysys (2004 and v3.2)
PRO/II (v7.1)
compliant modeling tools
gPROMS®
Implementation
Xist (HTRI)
Thermo 1.0
UNISIM Design
Thermo 1.1 (Nov. 2007)
etc…
Client
Software
Simulis®
Microsoft® Excel
ProSimPlus,
Thermodynamics
MATLAB, etc
CO Property
Package
generated by
Simulis®
Thermodynamics
Modeling tool
implementing
CO
Thermo
Socket
(AspenPlus, HTRI,
ProSimPlus, etc)
The thermo of ProSim can be used in software without satisfactory thermo
routines
A thermo expert can prepare with Simulis® Thermodynamics the model for a
complex system, and provide it to its colleagues for further "safe" use in their
traditional simulation tool (AspenPlus, ProSimPlus,…)
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
www.prosim.net
IMPLEMENTS THE STANDARDIZED
CAPE-OPEN INTERFACES
www.colan.org
Any application that embeds
Simulis® Thermodynamics
automatically inherits from its
CAPE-OPEN standard
compliance
Seamless integration of
Simulis® Thermodynamics in
many codes is allowed
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
INTEGRATION IN PROSIMPLUS
www.prosim.net
Thermodynamics
Chemical Reactions
Unit Operations
Numerical Methods
GUI
Conventional simulator
Monolithic program (generally divided
into several source files and DLLs)
ProSimPlus
Thermodynamic calculations are performed
within a component (Simulis® Thermodynamics)
This component implements CAPE-OPEN
interfaces (Plug & Socket)
Unit Operations
Thermodynamics
Chemical Reactions
GUI
Simulis®
Thermodynamics
ProSimPlus also implements CO Unit
Socket
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
Numerical Methods
OUTLINE
www.prosim.net
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
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
THE "EXPERT MODE"
www.prosim.net
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
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
VBSCRIPT MODELS
www.prosim.net
Code is directly entered
in Simulis®
Thermodynamics
A skeleton
is provided
Many
available
functions
Function parameters
must satisfy a predefined
syntax (name, type)
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
EXTERNAL DLL MODELS
www.prosim.net
An external DLL is
plugged
User parameters
are supported
Many
available
functions
Function parameters
must satisfy a predefined
syntax (name, type)
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
VBSCRIPT MODELS VS DLL MODELS
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, units management,…
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
THE "EXPERT MODE"
www.prosim.net
VBScript, external DLL and native models can be
mixed (each one computing a different property)
Priorities must
be given
Native models will be used except when a
VBScript model or a DLL model is available
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
THE "EXPERT MODE"
www.prosim.net
Combination of VBScript, external DLL and native
models is supported
User DLL for
calculation of
H and Cp
H (Cp)
Cp
H (Cp)
Native DLL for
calculation of
H and Cp
H (Cp)
Cp
H (Cp)
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
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
"Expert Mode" of Simulis® Thermodynamics vs CAPEOPEN 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)
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
CONCLUDING REMARKS
www.prosim.net
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")
Simulis Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
CONCLUDING REMARKS
www.prosim.net
These levels of use can coexist in the same
organization allowing:
Minimization of learning time
Consistency of data & results between several applications
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 Thermodynamics – 2007 AIChE Annual Meeting - Salt Lake City - November 4-9, 2007
2007 AIChE Annual Meeting
Salt Lake City, Utah
#459e CAPE-OPEN Thermodynamic & Physical
Properties Interface (TD002)
SIMULIS® THERMODYNAMICS
A
CAPE-OPEN COMPLIANT FRAMEWORK
FOR USERS AND DEVELOPERS
Olivier Baudouin, Alain Vacher, Stéphane Déchelotte
ProSim SA
Stratège Bâtiment A
BP 27210
F-31672 LABEGE Cedex
France
E-mail: info@prosim.net
Web: www.prosim.net