applications of cape-open standards to reactor and kinetic
TRANSCRIPT
Interface Specifications www.colan.org Software Download
Applications of CAPE-OPEN standards to reactor and kinetic modeling
Applications of CAPE-OPEN standards to reactor and kinetic modeling
Michel PonsMichel PonsChief Technology OfficerChief Technology Officer
EUROKIN Workshop, October 20, 2005EUROKIN Workshop, October 20, 2005
Interface Specifications www.colan.org Software Download
What is CAPE-OPEN?What is CAPE-OPEN?
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Process Modelling Tool
Process Model
Steady-state & Dynamic Simulation
Steady-state & Dynamic
Optimisation
Parameter Estimation
Data Reconciliation
Process Development
Plant Design
Operator Training
Plant Control System Design
Plant Control
Plant Start-up & Shut-down
General-purpose process modelling tools
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
The anatomy of process modelling tools –a (somewhat) confusing reality
User interfaces
Physical properties
Chemica
l kine
tics
Unit operations
model library
Numerical solversProcess
ModellingEnvironment
• Many interacting components…• …all tightly coupled with each other• Component boundaries not always clearly delineated
ProcessModelling
Components
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Clarify boundaries between key components
User interfaces
Physical propertiesUnit operationsmodel library
Numerical solversChemical kinetics
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
…and break tool into 1 PME & multiple PMCs
User interfacesProcess Modelling
Environment
Unit operationsmodel library Chemical kinetics
Physical properties
Numerical solvers
Process Modelling Components
Formal Formal
Software Software
InterfacesInterfaces
Software Components (“objects”)
Communication via
“middleware”
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
CAPE-OPEN: a technology for integration
A freely available industry standard for interfaces between A freely available industry standard for interfaces between software components making up process simulation toolssoftware components making up process simulation tools
The success of a collaboration between software vendors, The success of a collaboration between software vendors, endend--users and academicsusers and academics
A proven technology implemented in most process A proven technology implemented in most process simulation toolssimulation tools
A growing adhesion by process simulation market leadersA growing adhesion by process simulation market leaders
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
OtherServices
PhysicalProperties
Unit Operations
Numeric
Common Interfaces
CO interfaces releases
SolversSolversLAE, NLAE, DAELAE, NLAE, DAE
OptimisationOptimisationMILP, MINLPMILP, MINLP
PDAEPDAESolversSolvers
PEDRPEDR
Unit OperationsUnit Operations
ThermodynamicThermodynamic and and PhysicalPhysicalPropertiesProperties
Petroleum Petroleum FractionsFractions
ReactionsReactions
ElectrolytesElectrolytes
Physical PropertiesPhysical PropertiesData BasesData Bases
Types and Types and undefinedundefined valuesvalues
ParametersParametersIdentificationIdentificationErrorError HandlingHandling
CollectionsCollectionsUtilitiesUtilities
PersistencePersistence
SMSTSMSTPlanning Planning
& Scheduling& Scheduling
PME ServicesPME Services
0.9 (CAPE0.9 (CAPE--OPEN)OPEN)0.93 (GCO 2001)0.93 (GCO 2001)1.0 (GCO 2002)1.0 (GCO 2002)
Types and undefined valuesTypes and undefined values
Unit OperationsUnit Operations
ThermodynamicThermodynamic and and PhysicalPhysicalPropertiesProperties
ParametersParametersError HandlingError Handling
Thermodynamic and PhysicalThermodynamic and PhysicalPropertiesProperties
Interface Specifications www.colan.org Software Download
What CAPE-OPEN permits?What CAPE-OPEN permits?
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
CAPE-OPEN supports all combinations of components
Aspen PlusSimulation Executive
HysysSimulation Executive
AspenTechUO
AspenTechTHRM
HyprotechUO
HyprotechTHRM
Aspen PlusSimulation Executive
AspenTechTHRM
AspenTechUO
HysysSimulation Executive
HyprotechTHRM
HyprotechUO
COSimulation Executive
AspenTechUO
AspenTechTHRM
CO UO
CO THRM
SimSciSimulation Executive
RSITHRM
SimSciUO
IFPUO 3rd Party
THRM
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Load CAPE-OPEN library in ModelBuilder
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Load/Create Mixer Model
Mass balance
Energy balance
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Launch CAPE-OPEN export
No need to change model for
CAPE-OPEN exportation
gPROMSsupports CAPE-OPEN
Material Object
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Crypt gCO file
Encrypting the gCOfile enables
deployment to other parties and ensures
consistency
Exportation leadsto a single file beingcreated (extension gCO). Easily deployable.
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Define ports options and parameters settingsPorts
connection may be
mandatory or optional
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Parameter default settingsEach parameter is provided with
a lower and upper bound as well as a default
value.
Interface Specifications www.colan.org Software Download
Running gPROMS model in Aspen HYSYSRunning gPROMS model in Aspen HYSYS
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
HDA process model in Aspen HYSYS 2004
Since gPROMSmixer model
involves basic material and
energy balances, results with
Aspen HYSYS 2004 native mixer and
gPROMS mixer should be strictly
the same.
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Native mixer deleted and solver on hold
Mixer deleted
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Replace native Mixer
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Select CAPE-OPEN 1.0 UNIT Ops
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Select gO:CAPE-OPEN wrapper
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Select the gCO file to be used
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Enter generic GUI provided by HYSYS
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Connect inlet and outlet ports to streams
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Set up the gPROMS model
All ports connected Initial parameter settings
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Set energy input / pressure drop to zero
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
gPROMS Mixer output results
Results obtained are strictly the same as with native Aspen HYSYS 2004 mixer model.
Simulation converged.
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Other generic uses
Same mixer model can be run as well in Aspen Plus or Same mixer model can be run as well in Aspen Plus or in PRO/IIin PRO/II
Same applies to thermodynamic components:Same applies to thermodynamic components:A CAPEA CAPE--OPEN Property Package out of OPEN Property Package out of MultiflashMultiflash((InfochemInfochem) runs the same in Aspen Plus, Pro/II, ) runs the same in Aspen Plus, Pro/II, Aspen Aspen HysysHysys, , SimulisSimulis, , gPROMSgPROMS……
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Direct benefits
PlugPlug--andand--play play •• Ability to seamlessly integrate a component from the library Ability to seamlessly integrate a component from the library
of foreign objects (unit operations, thermo models, solvers of foreign objects (unit operations, thermo models, solvers etc.).etc.).
•• Ability to seamlessly integrate inAbility to seamlessly integrate in--house proprietary house proprietary components in commercial environments.components in commercial environments.
Niche softwareNiche software•• Ability to link specific niche modules to the simulators. Ability to link specific niche modules to the simulators.
Small and niche software vendors will provide COSmall and niche software vendors will provide CO--compliant compliant components.components.
Return On InvestmentReturn On Investment•• Individual studies will cost less because of the technical Individual studies will cost less because of the technical
advantages of being able to mixadvantages of being able to mix--andand--match. match. •• PlugPlug--andand--play capacity will stimulate the market and create play capacity will stimulate the market and create
new opportunities.new opportunities.
Cheaper, better and faster design, operation and control of processes
Interface Specifications www.colan.org Software Download
The CAPE-OPEN Standard:End-user applications
The CAPE-OPEN Standard:End-user applications
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Examples
ATOFINAATOFINADetailed model of a reactive absorption column: very Detailed model of a reactive absorption column: very limited knowledge of CAPElimited knowledge of CAPE--OPEN neededOPEN needed
IFPIFPDetailed model of a catalytic reactor: advanced Detailed model of a catalytic reactor: advanced knowledge of CAPEknowledge of CAPE--OPEN neededOPEN needed
US DOE / US DOE / AlstomAlstom PowerPowerDetailed (CFD) model of a combustor: very limited Detailed (CFD) model of a combustor: very limited knowledge of CAPEknowledge of CAPE--OPEN neededOPEN needed
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Rate-based model of absorbers
SituationSituationCurrent tool no longer developed by Current tool no longer developed by AspenTechAspenTechModel embedded can’t cope with fast liquid film Model embedded can’t cope with fast liquid film reactionsreactions
•• COCO22 absorption by absorption by NaOHNaOH aqueous solutionsaqueous solutionsSolution developedSolution developed
gPROMSgPROMS modelingmodeling•• Rigorous handling of MaxwellRigorous handling of Maxwell--Stefan equationsStefan equations•• Appropriate model for fast kinetics in liquid filmAppropriate model for fast kinetics in liquid film
LimitationsLimitationsgPROMSgPROMS requires a thermodynamic serverrequires a thermodynamic server
•• OLI linked to OLI linked to gPROMSgPROMS but OLI not licensed by ATOFINAbut OLI not licensed by ATOFINA
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Rate-based model of absorbers
User requirementsUser requirementsgPROMSgPROMS model using an Aspen Plus thermomodel using an Aspen Plus thermo
•• Typically ELECNRTLTypically ELECNRTLgPROMSgPROMS model used within an Aspen Plus modelmodel used within an Aspen Plus model
•• To be used just as any To be used just as any RatefracRatefrac unit modelunit modelTechnical solutions appliedTechnical solutions applied
Make a CAPEMake a CAPE--OPEN Property Package out of Aspen OPEN Property Package out of Aspen Plus based on ELECNRTLPlus based on ELECNRTLCall this CO PP within Call this CO PP within gPROMSgPROMS model through CO model through CO Thermodynamics and Physical Properties interfacesThermodynamics and Physical Properties interfacesInclude the Include the gPROMSgPROMS model as a CO Unit Operation model as a CO Unit Operation within an Aspen Plus within an Aspen Plus flowsheetflowsheet
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Making a CO Property Package
Within Aspen Plus (no need to know any CO specific)Within Aspen Plus (no need to know any CO specific)Define chemical compoundsDefine chemical compoundsDefine methods to be used for each propertyDefine methods to be used for each propertyExport as a CO Property Package (CO PP)Export as a CO Property Package (CO PP)
Requires Aspen Plus license when being called uponRequires Aspen Plus license when being called upon
Referenced through the name given to the CO PP fileReferenced through the name given to the CO PP file
Registered in the Windows registry as a CO PP within Registered in the Windows registry as a CO PP within the CO Thermo System supplied by the CO Thermo System supplied by AspenTechAspenTech
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
System modeled
Li,j, TLj, HL
jVj+1, TV
j+1, HVj+1
SLj
δL
yIi,j
TV j
xIi,j
Vapor Film
NLi, j
NVi,j
LiquidFilm
LiquidPhase
VaporPhase
fLi,j, HLF
jfVi,j , HVF
j
Lj-1, TLj -1, HL
j-1
ybi,j
xbi,j
SVj
Vj, TVj, HV
j
interface
eLjeV
j
TI TLj
δV
δL
QVj QL
j
CHEMICAL REACTIONS
10 species50000 variables
Steady-state6 min to converge
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Thermodynamic calls
gPROMSgPROMS model calling A+ CO Property Packagemodel calling A+ CO Property PackageProperties requested from Aspen PlusProperties requested from Aspen Plus
•• Vapor Heat CapacityVapor Heat Capacity•• Vapor Thermal ConductivityVapor Thermal Conductivity•• Vapor EnthalpyVapor Enthalpy•• Liquid Activity CoefficientLiquid Activity Coefficient•• Liquid EnthalpyLiquid Enthalpy•• Liquid VolumeLiquid Volume•• Liquid Thermal ConductivityLiquid Thermal Conductivity•• Surface TensionSurface Tension•• Liquid Fugacity CoefficientLiquid Fugacity Coefficient•• Liquid ViscosityLiquid Viscosity(note: flash equations within the (note: flash equations within the gPROMSgPROMS model)model)
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Calls to CO Property PackageUNIT
Plant AS ColumnSET
WITHIN Plant DOPhysProps := "(PS)ATCOProperties.COPropertySystem.1<gPROMS121new>";
…………………………….FOR y := 0 TO 1 DO
FOR z := 0 TO 1 DOFOR i := 1 TO 4 DO
Molarfrac_aux(i, y, z) = Molarfrac(i, y, z) ;ENDFOR i := 5 TO 11 DO
Molarfrac_aux(i, y, z) = 0 ;ENDFOR i := 1 TO NoVapSpecies DO
VapHeatCapacity(i, y, z) = PhysProps.VapourHeatCapacity(T(y, z), P, frac(i, )) ;END
Lambda_vapour(y, z) = PhysProps.VapourThermalConductivity(T(y, z), P, Molarfrac_aux(, y, z)) ;
ENDEND
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
C4 isomerization flow diagram
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Process technical description
ThermodynamicThermodynamicIsobutaneIsobutane formation is promoted at low temperatureformation is promoted at low temperatureCatalyst to work at low temperatureCatalyst to work at low temperature
CatalystCatalystButane is less reactive than long Butane is less reactive than long paraffinsparaffinsCatalyst must provide important acidityCatalyst must provide important acidityNo No zeolithzeolith catalystcatalyst
Reaction mechanismReaction mechanismA bimolecular mechanism is modelled:A bimolecular mechanism is modelled:
•• a reaction intermediate C8 produces ia reaction intermediate C8 produces i--butane butane •• cracking product (C1cracking product (C1-- C3)C3)•• disproportionationdisproportionation product as C5 iproduct as C5 i--C5C5
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
CO compliant component developmentIntroduction
Migrating a FORTRAN 90 Migrating a FORTRAN 90 Reactor Model to the Reactor Model to the CAPECAPE--OPEN standard.OPEN standard.
DescriptionDescriptionIFPIFP / CAPE/ CAPE--OPEN BIP OPEN BIP Reactor architecture:Reactor architecture:
Wrapper
FortranCode
Unit Operation
ICapeInterfaceICapeInterface
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Implementation description
Fortran
Flat DLL
! Toutes les fonctions definies ci-dessous retournent un Code d'Erreur!
Si ce code vaut 0:!
Cela signifie que tout c'est bien passe!
si ce code vaut 1:!
cela signifie qu'une Erreur c'est produite;! Une description de cette Erreur est alors accecible dans!
le fichierErreurMessage.out!
Si le code vaut autre chose:!
Warning
! Description des interfaces vers C - SPIP
!MODULE SPIP_THERMOINTERFACE !*****************************************************************************************************************!*!*!*****************************************************************************************************************SUBROUTINE SPIPInitialize(Err)
!
1. Create a Fortran DLL with Source file of the standalone Model.
VB
COM DLL
2. Create a COM DLL using CO Unit Wizard
3. Connect these two DLLs
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
CAPE-OPEN Meeting SEZ/NETL/August 24-25, 2004
DOE Fossil Energy R&D Programs
Systems Analysis & Integration
Fuel Cells
Gasification withCleanup & Separation
Gas Turbines
CarbonSequestration
HRSG
FutureGen• $1B, 10-year demonstration project• Coal-fired, gasification-based plant
• Produce electricity/H2 (275 MWe) • Generate near-zero air emissions• Capture/sequester > 90% of CO2
CAPE-OPEN Meeting SEZ/NETL/August 24-25, 2004
NETL’s Advanced Power and Energy Co-Simulation (APECS)
Major Components and Features• Process Models
− Aspen Plus®
• Equipment Models− FLUENT®
− Custom Device Models− Reduced-Order Models (ROM)
• Configuration Wizards− FLUENT*
− Custom Model** and ROM**
• CFD Viewer • Solution Strategies
− Speed (ROM)− Accuracy (CFD)
• Remote Execution− Windows/Linux− Serial/Parallel
• Model Database
• Integration Controller− CAPE-OPEN (CO) Interfaces− Unit Operations, Physical
Properties, Reactions
2-3D
Equipment Model Database
Aspen Plus Process Model CFD Viewer
CO
Integration Controller(CAPE-OPEN Interface )
Configuration Wizard
Reduced Order Model
CO
Nu ≅ a RebPrc
FLUENT CFD
CO
Configuration Wizard
Custom Device Model
CO
Configuration Wizard
2-3D
Equipment Model DatabaseEquipment Model Database
Aspen Plus Process ModelAspen Plus Process Model CFD ViewerCFD Viewer
CO
Integration Controller(CAPE-OPEN Interface )
CO
Integration Controller(CAPE-OPEN Interface )
Configuration Wizard
Reduced Order Model
CO
Nu ≅ a RebPrc
Configuration Wizard
Reduced Order Model
CO
Nu ≅ a RebPrc
Reduced Order Model
CO
Reduced Order Model
CO
Nu ≅ a RebPrc
FLUENT CFD
CO
Configuration Wizard
FLUENT CFD
CO
FLUENT CFD
CO
Configuration Wizard
Custom Device Model
CO
Configuration Wizard
Custom Device Model
CO
Configuration Wizard
Custom Device Model
CO
Custom Device Model
CO
Configuration Wizard
CAPE-OPEN Meeting SEZ/NETL/August 24-25, 2004
APECS Application - Fuel Cell APU System
• Aspen Plus process model of Auxiliary Power Unit (APU)
• FLUENT 3D CFD model of SECA solid oxide fuel cell
• Optimize process efficiency by varying CFD parameter (fuel cell current)
• Maximum system efficiency (LHV) of 45% at 18 amps
• Maximum system power of 4.3 kW
• Convergence in 6-10 Aspen Plus iterations requiring 45-60 minutes of CPU time
FC-AIR-A C-DEPLET
E-O2
AN-ANHTR
CAT-OUTA
DCOUT
Q
AN-OUT
CAT-OUT
QATR-CMB
PRODUCTS
PAIR
COLDPROD
R-FUEL
SULFUR
AN-IN
FC-AIR
ATR-AIR
WATER
H2ODUMP
H2ORECYCP-WATER
CP1
STEAM
AIRIN
WAPW
FUELIN
P-FUELIN
WFP
W
WWPW
CP3
CHILLOUT
Q
AN-IN-A ANODEIN2
AN1-AN2
AN-OUT-A
CAT-IN-F
AN-IN-F
CAT-I-F2
AN-IN-F2
FSPLIT
O2-SEP C-HTR COMBUSTAIR-HX
DESULF
FSPLIT
AIRSPLIT
FSPLIT
H2OSPLIT
H2OHX
AIRPUMP
FUELPUMP
H2OPUMP
CHILLER
ATR
INTREF
ANODE
DUPL
CAT-DUPL
DUPL
AN-DUPL
MULT
CAT-REDU
MULT
AN-REDU
AN-SEL
CAT-SEL
MULT
CAT-MULT
MULT
AN-MULTFC-HOLD
AN-SPLIT
AN-RECYC
0
0.2
0.4
0.6
0.8
1
1.2
0 5 10 15 20Current (Amps)
Voltage (volts) Fuel UtilizationCurrent Density (A/m2) Power Density (W/cm2)System Efficiency (LHV)
Zitney, S.E., Prinkey, M.T., Shahnam, M., and Rogers, W.A. (2004), “Coupled CFD and Process Simulation of a Fuel Cell Auxiliary Power Unit,” In Proc. of the ASME Second International Conference on Fuel Cell Science, Engineering, and Technology, Eds. R. Shah and S.G. Kandlikar, Rochester NY, June 13-16, 2004, Paper 2490, pp. 339-345.
CAPE-OPEN Meeting SEZ/NETL/August 24-25, 2004
APECS Application - FutureGen Power Plant
• FutureGen Power Plant− IGCC with CO2 capture and
H2 production (275 MWe) −Large, integrated plant with
aggressive design goals −New, innovative equipment
with lack of design data• APECS Application
−Process model • Aspen Plus steady-state• Over 250 equipment items
−CFD models• FLUENT 3D Gasifier• FLUENT 2D GT Combustor
FutureGen Process Diagram
Aspen Plus
FLUENTGas TurbineCombustor
FLUENTGasifier
FutureGen APECS
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Available CO compliant softwareSoftware providersSoftware providers
AspenTechAspenTech: Aspen Plus, Aspen Properties, Aspen : Aspen Plus, Aspen Properties, Aspen HysysHysys, COM Thermo, Distil, COM Thermo, DistilSimSciSimSci--ESSCOR: PRO/IIESSCOR: PRO/IIPSE: PSE: gPROMSgPROMSBelsimBelsim, , InfochemInfochem, , ProSimProSim, , DechemaDechema, RSI, HTRI, , RSI, HTRI, Fluent, ...Fluent, ...
Operating companiesOperating companiesIFP, Total, BASF, Shell… IFP, Total, BASF, Shell…
UniversitiesUniversitiesINPT, UPC, RWTH.LPT, INPT, UPC, RWTH.LPT, ChemSepChemSep, CMU..., CMU...
Government agenciesGovernment agenciesUS EPAUS EPA
Interface Specifications EUROKIN, Sausset, Oct 20, 2005 Software Download
Conclusion
CAPECAPE--OPEN provides a “simple” way to:OPEN provides a “simple” way to:
Embed tailorEmbed tailor--made unit operation models in made unit operation models in flowsheetingflowsheeting toolstools
Provide access to advanced thermodynamics within Provide access to advanced thermodynamics within tailortailor--made unit operation modelsmade unit operation models
Encapsulate reaction packages for use within Encapsulate reaction packages for use within flowsheetingflowsheeting toolstools
Interface Specifications www.colan.org Software Download
Applications of CAPE-OPEN standards to reactor and kinetic modeling
Applications of CAPE-OPEN standards to reactor and kinetic modeling
Michel PonsMichel PonsChief Technology OfficerChief Technology Officer
EUROKIN workshop, October 20, 2005EUROKIN workshop, October 20, 2005