Simulis® Thermodynamics

Transcription

Simulis® Thermodynamics: an open framework
for users and developers
Olivier Baudouin, Alain Vacher, Stéphane Dechelotte
23rd European Symposium
on Applied Thermodynamics
Nice, France
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® Thermodynamics
VBScript
User DLL
Application example - REFPROP
Conclusion
www.prosim.net
Simulis® Thermodynamics – 23rd ESAT - Nice - May 29th to June 1st, 2008
Simulis® Thermodynamics
Software component
ProSimPlus, ProPhyPlus 2…
for computing
thermodynamic
properties and phase
equilibria on pure
Simulis®
Thermodynamics
components
or mixtures
Derivatives of the
properties wrt
temperature, pressure,
composition
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)
Native library
Native library
www.prosim.net
A large choice of flashes
T P ω V H S U
Liquid-Vapor equilibria
T
Bubble and dew temperature and pressure
P
Flash at given temperature (T) and pressure (P)
ω
Flash at given vaporization ratio (ω) and P (or T)
V
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) H
Flash at given internal energy (U) and P (or T, or V)
S
Flash at given volume (V) and P (or T)
U
Phase envelope
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
www.prosim.net
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
etc…
Ö The various available methods have been
selected 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)
Chao-Seader, Grayson-Streed
Sour-Water
Carboxylic acids
Formaldehyde
etc…
Electrolytes
Edwards
UNIQUAC electrolyte
ULPDHS
Amines
etc…
www.prosim.net
Reliable pure component properties
Supplied with a database of over 1 900 components including
AIChE's DIPPR® database
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
www.prosim.net
A full set of services available
Data regression of pure components experimental properties
www.prosim.net
An interactive calculation service
www.prosim.net
Graphical display of properties on temperature, pressure or
composition ranges
TS diagram
Temperature (K)
600
Phase envelope
500
140
130
120
400
110
100
300
90
Pressure
80
70
200
60
0
50
10
20
30
Molar entropy (cal/mol/K)
40
30
20
10
0
100
200
300
400
500
Temperature
Pressure (atm)
Critical point
www.prosim.net
40
composition ranges
Generation and export of property tables (PSF files to HTFS,
PVT files to OLGA…)
www.prosim.net
composition ranges
Generation and export of property tables (PDS files to HTFS,
Calculation of petroleum fractions properties
www.prosim.net
composition ranges
Generation and export of property tables (PDS files to HTFS,
Calculation of petroleum fractions properties
Estimation of pure component properties
Unit conversions management tool
etc…
www.prosim.net
"Integrability" capacity
Microsoft® ®Excel
Microsoft Excel
Add-in
Microsoft
Excel
Simulis®
Thermodynamics
Native library
Native library
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
www.prosim.net
P.M.E. CAPE-OPEN
P.M.E. CAPE-OPEN
(Aspen Plus, Hysys, ProII…)
MATLAB® ®
MATLAB
Toolbox
MATLAB
Plug
CAPE-OPEN
Microsoft® ®Excel
Microsoft Excel
Add-in
Microsoft
Excel
Simulis®
Thermodynamics
Native library
Native library
www.prosim.net
CO Thermodynamic Plug
Ability to generate CAPE-OPEN
"Property Packages" to be used
within compliant modeling tools
www.colan.org
Implementation
ÖThermo 1.0
ÖThermo 1.1
Client
Software
Simulis®
MS-Excel
ProSimPlus,
MATLAB, etc
Thermodynamics
Successfully tested in
ÖAspen Plus
ÖAspen Hysys
ÖPRO/II
ÖgPROMS®
ÖXist (HTRI)
ÖUNISIM Design
ÖCOCO COFE
ÖBelsim VALI
ÖINDISS
CO Property
Package
generated by
Simulis®
Thermodynamics
Modeling tool
implementing
CO
Thermo
Socket
(AspenPlus, HTRI,
ProSimPlus, etc)
www.prosim.net
P.M.E. CAPE-OPEN
P.M.E. CAPE-OPEN
MATLAB® ®
MATLAB
Toolbox
MATLAB
Plug
CAPE-OPEN
Microsoft® ®Excel
Microsoft Excel
…"know-how"
…"know-how"
Add-in
Microsoft
Excel
A.P.I.
(C++, VB…)
Simulis®
Thermodynamics
All these features will be available for thermodynamics
models implemented with the expert mode
Native library
Native library
www.prosim.net
"Package" concept
1st 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 script
4th 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
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® Thermodynamics
VBScript
User DLL
Conclusion
www.prosim.net
Expert mode
Provide thermodynamic experts with a simple and standardized
development framework:
to develop their own new thermodynamic models
or to integrate in Simulis® Thermodynamics existing
thermodynamic models
supplying developers with tests and debugging facilities
taking 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 models
External DLL models
www.prosim.net
VBScript models – An integrated solution
Code is directly entered
in Simulis®
Thermodynamics
A skeleton
is provided
Many
available
functions
Function parameters
must satisfy a predefined
syntax (name, type, units)
www.prosim.net
External DLL models
An external DLL is
plugged (C++,
Fortran…)
User parameters
are supported
Test
facility
Many
available
functions
Function parameters
must satisfy a predefined
syntax (name, type, units)
www.prosim.net
Expert mode
VBScript models:
Interpreted language (Well known) Î not 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 (wrapping to match the
predefined syntax)
More efficient
In both cases access to pure components properties,
units management,…
www.prosim.net
NIST Reference Fluid Thermodynamic and Transport Properties Database
(REFPROP) vers. 8.0
84 pure fluids
5 pseudo-pure fluids (air…)
Mixture up to 20 components
Helmoltz 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 Thermodynamics
Development of a specific DLL to match the Simulis Thermodynamics entry
point predefined syntax
Simulis
Expert
Mode
"Wrapping"
DLL
Refprop.dll
New REFPROP
release:
No more
development
required
www.prosim.net
Standardized interface
(ST Flash)
ST Flash
REFPROP DLL
Entry point
Wrapping code
(type, units, parameters,…)
www.prosim.net
All Simulis Thermodynamics services are available with REFPROP models
Calculation service
PSF File export
Diagram service
TS diagram
…
Temperature (K)
600
500
400
300
200
0
10
20
30
Molar entropy (cal/mol/K)
www.prosim.net
40
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…)
www.prosim.net
Concluding remarks
Simulis® Thermodynamics is a comprehensive,
flexible and open mixture properties and fluid phase
equilibria calculation server
It allows several levels of use
¾ Within Excel to perform more or less complex engineering
calculations
¾ Embedded in other applications taking advantage of the
CAPE-OPEN standard interfaces implemented (plug &
socket)
¾ As a framework to welcome existing thermodynamic models
or to develop new ones in view to use them in other
applications
www.prosim.net
Concluding remarks
These levels of use can coexist in the same
organization allowing
¾ Minimization of learning time
¾ Consistency of data & results between several applications
¾ Reusability of available expertise
¾ Permanence of internal knowledge
The expert mode of Simulis® Thermodynamics can be
used to make thermo legacy codes CAPE-OPEN
compliant
¾ No knowledge of CAPE OPEN technology required
¾ Reduced development time
www.prosim.net
Simulis Thermodynamics an open framework
for users and developers
Olivier Baudouin, Alain Vacher, Stéphane Dechelotte
23rd European Symposium
on Applied Thermodynamics
Nice, France

Simulis® Thermodynamics

Transcription

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