Added a new test problem
This commit is contained in:
Harry Moffat
parent
ff4720ef12
commit
89a7522ad6
8 changed files with 923 additions and 0 deletions
8
test_problems/diamondSurf/.cvsignore
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8
test_problems/diamondSurf/.cvsignore
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Makefile
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csvCode.txt
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diff_test.out
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output.txt
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runDiamond
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ct2ctml.log
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diamond.xml
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xml_diff_test.out
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128
test_problems/diamondSurf/Makefile.in
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128
test_problems/diamondSurf/Makefile.in
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#!/bin/sh
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############################################################################
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#
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# Makefile input to compile the Particles library within Cantera.
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#
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#############################################################################
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# the name of the executable program to be created
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LIBP = libParticles.a
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# the object files to be linked together. List those generated from Fortran
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# and from C/C++ separately
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LIBOBJS = GasParticle.o GasParticleMixture.o GasSectionParticle.o GSP_init.o \
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GSP_src.o romberg.o romberg2D.o search.o \
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IdealReactingGas.o sectionBF.o sectionBF1.o sectionBF2.o \
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sectionBF1divv.o PartDiscGalerkin.o PartCoagulation.o \
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romberg2DLinear.o \
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PartInterfaceKinetics.o \
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SurfRxnModels.o PartKineticsFactory.o ParticleSurfRxn.o \
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PSR_InterfaceKinetics.o Placid.o\
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IdealSolidSolnPhase.o SolidKinetics.o
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# additional flags to be passed to the linker. If your program
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# requires other external libraries, put them here
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LINK_OPTIONS =
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#############################################################################
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# the Fortran compiler
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FORT = @F77@
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# Fortran compile flags
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FORT_FLAGS = @FFLAGS@
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# Fortran libraries
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FORT_LIBS = @FLIBS@
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# the C++ compiler
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CXX = @CXX@
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# C++ compile flags
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CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
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# external libraries
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EXT_LIBS = @LOCAL_LIBS@
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# Ending C++ linking libraries
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LCXX_END_LIBS = @LCXX_END_LIBS@
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#------ you probably don't have to change anything below this line -----
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# The directory where the Cantera libraries are located
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CANTERA_LIBDIR=@buildlib@
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CANTERA_LIBDEP=$(CANTERA_LIBDIR)/libcantera.a
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# Required Cantera libraries
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CANTERA_LIBS = -ltransport -lcantera -lctcxx
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# The directory where Cantera include files may be found.
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# CANTERA_INCDIR=@CANTERA_INCDIR@
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KERNEL_INCDIR= ../../src
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CANTERA_INCDIR= ../../../include
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# Flags passed to the C++ compiler/linker for the linking step
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LCXX_FLAGS = -L$(CANTERA_LIBDIR) @CXXFLAGS@
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# How to compile C++ source files to object files
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.@CXX_EXT@.@OBJ_EXT@:
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$(CXX) -c $< -I../util_src -I$(KERNEL_INCDIR) $(CXX_FLAGS)
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# How to compile Fortran source files to object files
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.@F77_EXT@.@OBJ_EXT@:
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$(FORT) -c $< -I../util_src $(FORT_FLAGS)
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all: $(LIBOBJS) ISSPTester SK_ISSPTester ctitoxml xmlcopyTester
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DEPENDS=$(LIBOBJS:.o=.d)
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%.d:
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g++ -MM -I../util_src -I$(KERNEL_INCDIR) $(CXX_FLAGS) $*.cpp > $*.d
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$(LIBP): $(LIBOBJS)
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@ARCHIVE@ $(LIBP) $(LIBOBJS)
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####################################################################
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# Executable Programs
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####################################################################
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ISSPTester: ISSPTester.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o ISSPTester ISSPTester.o -L. -lParticles \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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SK_ISSPTester: SK_ISSPTester.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o SK_ISSPTester SK_ISSPTester.o -L. -lParticles \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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ctitoxml: ctitoxml.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o ctitoxml ctitoxml.o \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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xmlcopyTester: xmlcopyTester.o $(LIBP) $(CANTERA_LIBDEP)
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$(CXX) -o xmlcopyTester xmlcopyTester.o \
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-L$(CANTERA_LIBDIR) $(CANTERA_LIBS) -lcvode -lctlapack -lctblas \
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-lgcc -lg2c -lstdc++ -lm
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clean:
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$(RM) $(LIBOBJS) $(LIBGP)
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depends: $(DEPENDS)
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cat *.d > .depends
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$(RM) $(DEPENDS)
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TAGS:
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etags *.h *.cpp
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ifeq ($(wildcard .depends), .depends)
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include .depends
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endif
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108
test_problems/diamondSurf/diamond.cti
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108
test_problems/diamondSurf/diamond.cti
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# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on
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# the reconstructed diamond (100) surface, 'J. Phys. Chem. vo. 97,
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# 23-28 (1993). reactions a - t are taken directly from Table II,
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# with thermochemistry from Table IV. Reaction u is added here.
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units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol')
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#------------- the gas -------------------------------------
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ideal_gas(name = 'gas',
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elements = 'H C',
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species = 'gri30: H H2 CH3 CH4',
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initial_state = state(temperature = 1200.0,
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pressure = 20.0*OneAtm/760.0,
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mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01'))
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#------------- bulk diamond -------------------------------------
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pure_solid(name = 'diamond',
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elements = 'C',
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density = (3.52, 'g/cm3'),
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species = 'C(d)')
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species(name = 'C(d)',
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atoms = 'C:1') #no thermo needed (rxn is ireversible)
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#------------- the diamond surface -------------------------------------
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ideal_interface(name = 'diamond_100',
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elements = ' H C ',
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species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B',
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reactions = 'all',
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phases = 'gas diamond',
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site_density = (3.0E-9, 'mol/cm2'),
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initial_state = state(temperature= 1200.0,
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coverages = 'c6H*:0.1, c6HH:0.9'))
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species(name = 'c6H*',
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atoms = 'H:1',
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thermo = const_cp(h0 = (51.7, 'kcal/mol'),
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s0 = (19.5, 'cal/mol/K') ) )
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species(name = 'c6*H',
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atoms = 'H:1',
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thermo = const_cp(h0 = (46.1, 'kcal/mol'),
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s0 = (19.9, 'cal/mol/K') ) )
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species(name = 'c6HH',
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atoms = 'H:2',
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thermo = const_cp(h0 = (11.4, 'kcal/mol'),
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s0 = (21.0, 'cal/mol/K') ) )
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species(name = 'c6HM',
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atoms = 'C:1 H:4',
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thermo = const_cp(h0 = (26.9, 'kcal/mol'),
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s0 = (40.3, 'cal/mol/K') ) )
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species(name = 'c6HM*',
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atoms = 'C:1 H:3',
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thermo = const_cp(h0 = (65.8, 'kcal/mol'),
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s0 = (40.1, 'cal/mol/K') ) )
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species(name = 'c6*M',
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atoms = 'C:1 H:3',
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thermo = const_cp(h0 = (53.3, 'kcal/mol'),
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s0 = (38.9, 'cal/mol/K') ) )
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species(name = 'c6**',
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atoms = 'C:0',
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thermo = const_cp(h0 = (90.0, 'kcal/mol'),
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s0 = (18.4, 'cal/mol/K') ) )
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species(name = 'c6B',
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atoms = 'H:2 C:1',
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thermo = const_cp(h0 = (40.9, 'kcal/mol'),
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s0 = (26.9, 'cal/mol/K') ) )
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surface_reaction( 'c6HH + H <=> c6H* + H2', [1.3E14, 0.0, 7.3]) #a
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surface_reaction( 'c6H* + H <=> c6HH', [1.0E13, 0.0, 0.0]) #b
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surface_reaction( 'c6H* + CH3 <=> c6HM', [5.0E12, 0.0, 0.0]) #c
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surface_reaction( 'c6HM + H <=> c6*M + H2', [1.3E14, 0.0, 7.3]) #d
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surface_reaction( 'c6*M + H <=> c6HM', [1.0E13, 0.0, 0.0]) #e
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surface_reaction( 'c6HM + H <=> c6HM* + H2', [2.8E7, 0.0, 7.7]) #f
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surface_reaction( 'c6HM* + H <=> c6HM', [1.0E13, 0.0, 0.0]) #g
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surface_reaction( 'c6HM* <=> c6*M', [1.0E8, 0.0, 0.0]) #h
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surface_reaction( 'c6HM* + H <=> c6H* + CH3', [3.0E13, 0.0, 0.0]) #i
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surface_reaction( 'c6HM* + H <=> c6B + H2', [1.3E14, 0.0, 7.3]) #k
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surface_reaction( 'c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) #l
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surface_reaction( 'c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) #m
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surface_reaction( 'c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) #m
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surface_reaction( 'c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) #o
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surface_reaction( 'c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) #p
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surface_reaction( 'c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) #q
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surface_reaction( 'c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) #s
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surface_reaction( 'c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) #t
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# reaction to add new carbon atom to bulk and regenerate a new site
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#
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surface_reaction( 'c6B <=> c6HH + C(d)', [1.0E9, 0.0, 0.0]) #u
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434
test_problems/diamondSurf/diamond_blessed.xml
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434
test_problems/diamondSurf/diamond_blessed.xml
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase gas -->
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<phase dim="3" id="gas">
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<elementArray datasrc="elements.xml">H C</elementArray>
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<speciesArray datasrc="gri30.xml#species_data"> H H2 CH3 CH4</speciesArray>
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<state>
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<temperature units="K">1200.0</temperature>
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<pressure units="Pa">2666.4473684210525</pressure>
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<moleFractions>H:0.002, H2:0.988, CH3:0.0002, CH4:0.01</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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<!-- phase diamond -->
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<phase dim="3" id="diamond">
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<elementArray datasrc="elements.xml">C</elementArray>
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<speciesArray datasrc="#species_data">C(d)</speciesArray>
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<thermo model="SolidCompound">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- phase diamond_100 -->
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<phase dim="2" id="diamond_100">
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<elementArray datasrc="elements.xml"> H C </elementArray>
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<speciesArray datasrc="#species_data">c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">1200.0</temperature>
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<coverages>c6H*:0.1, c6HH:0.9</coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2">3e-09</site_density>
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</thermo>
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<kinetics model="Interface"/>
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<transport model="None"/>
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<phaseArray>gas diamond</phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species C(d) -->
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<species name="C(d)">
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<atomArray>C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6H* -->
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<species name="c6H*">
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<atomArray>H:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">51.700000000000003</h0>
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<s0 units="cal/mol/K">19.5</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6*H -->
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<species name="c6*H">
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<atomArray>H:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">46.100000000000001</h0>
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<s0 units="cal/mol/K">19.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HH -->
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<species name="c6HH">
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<atomArray>H:2 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">11.4</h0>
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<s0 units="cal/mol/K">21.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HM -->
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<species name="c6HM">
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<atomArray>H:4 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">26.899999999999999</h0>
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<s0 units="cal/mol/K">40.299999999999997</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HM* -->
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<species name="c6HM*">
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<atomArray>H:3 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">65.799999999999997</h0>
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<s0 units="cal/mol/K">40.100000000000001</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6*M -->
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<species name="c6*M">
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<atomArray>H:3 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">53.299999999999997</h0>
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<s0 units="cal/mol/K">38.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6** -->
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<species name="c6**">
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<atomArray>C:0 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">90.0</h0>
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<s0 units="cal/mol/K">18.399999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6B -->
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<species name="c6B">
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<atomArray>H:2 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">40.899999999999999</h0>
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<s0 units="cal/mol/K">26.899999999999999</s0>
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||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction id="0001" reversible="yes" type="surface">
|
||||
<equation>c6HH + H [=] c6H* + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HH:1</reactants>
|
||||
<products>H2:1 c6H*:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction id="0002" reversible="yes" type="surface">
|
||||
<equation>c6H* + H [=] c6HH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1 H:1</reactants>
|
||||
<products>c6HH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction id="0003" reversible="yes" type="surface">
|
||||
<equation>c6H* + CH3 [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 5.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1 CH3:1</reactants>
|
||||
<products>c6HM:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction id="0004" reversible="yes" type="surface">
|
||||
<equation>c6HM + H [=] c6*M + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HM:1</reactants>
|
||||
<products>H2:1 c6*M:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction id="0005" reversible="yes" type="surface">
|
||||
<equation>c6*M + H [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6*M:1</reactants>
|
||||
<products>c6HM:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction id="0006" reversible="yes" type="surface">
|
||||
<equation>c6HM + H [=] c6HM* + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.800000E+04</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.700000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HM:1</reactants>
|
||||
<products>H2:1 c6HM*:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction id="0007" reversible="yes" type="surface">
|
||||
<equation>c6HM* + H [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1 H:1</reactants>
|
||||
<products>c6HM:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction id="0008" reversible="yes" type="surface">
|
||||
<equation>c6HM* [=] c6*M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1</reactants>
|
||||
<products>c6*M:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction id="0009" reversible="yes" type="surface">
|
||||
<equation>c6HM* + H [=] c6H* + CH3</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 3.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1 H:1</reactants>
|
||||
<products>c6H*:1 CH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction id="0010" reversible="yes" type="surface">
|
||||
<equation>c6HM* + H [=] c6B + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1 H:1</reactants>
|
||||
<products>H2:1 c6B:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction id="0011" reversible="yes" type="surface">
|
||||
<equation>c6*M + H [=] c6B + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.800000E+04</A>
|
||||
<b>2.0</b>
|
||||
<E units="kcal/mol">7.700000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6*M:1</reactants>
|
||||
<products>H2:1 c6B:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction id="0012" reversible="yes" type="surface">
|
||||
<equation>c6HH + H [=] c6*H + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HH:1</reactants>
|
||||
<products>H2:1 c6*H:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction id="0013" reversible="yes" type="surface">
|
||||
<equation>c6*H + H [=] c6HH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1 H:1</reactants>
|
||||
<products>c6HH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction id="0014" reversible="yes" type="surface">
|
||||
<equation>c6H* + H [=] c6** + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1 H:1</reactants>
|
||||
<products>H2:1 c6**:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0015 -->
|
||||
<reaction id="0015" reversible="yes" type="surface">
|
||||
<equation>c6** + H [=] c6*H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1</reactants>
|
||||
<products>c6*H:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0016 -->
|
||||
<reaction id="0016" reversible="yes" type="surface">
|
||||
<equation>c6*H + H [=] c6** + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 4.500000E+03</A>
|
||||
<b>2.0</b>
|
||||
<E units="kcal/mol">5.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1 H:1</reactants>
|
||||
<products>H2:1 c6**:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0017 -->
|
||||
<reaction id="0017" reversible="yes" type="surface">
|
||||
<equation>c6** + CH3 [=] c6*M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 5.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>CH3:1 c6**:1</reactants>
|
||||
<products>c6*M:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction id="0018" reversible="yes" type="surface">
|
||||
<equation>c6H* [=] c6*H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1</reactants>
|
||||
<products>c6*H:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction id="0019" reversible="yes" type="surface">
|
||||
<equation>c6B [=] c6HH + C(d)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6B:1</reactants>
|
||||
<products>C(d):1 c6HH:1</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
148
test_problems/diamondSurf/runDiamond.cpp
Normal file
148
test_problems/diamondSurf/runDiamond.cpp
Normal file
|
|
@ -0,0 +1,148 @@
|
|||
/**
|
||||
* @file example2.cpp
|
||||
*
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Read a mechanism and a thermodynamics file for the
|
||||
// class IdealSolidSolnPhase in order to test that it's
|
||||
// working correctly
|
||||
//
|
||||
|
||||
#include <iostream>
|
||||
#include <string>
|
||||
#include <vector>
|
||||
#include <string>
|
||||
#include <iomanip>
|
||||
|
||||
using namespace std;
|
||||
|
||||
#ifdef DEBUG_HKM
|
||||
int iDebug_HKM = 0;
|
||||
#endif
|
||||
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
static void printUsage()
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
|
||||
#include "kernel/ct_defs.h"
|
||||
#include "kernel/ctml.h"
|
||||
#include "kernel/GasKinetics.h"
|
||||
#include "kernel/importCTML.h"
|
||||
#include "kernel/ThermoPhase.h"
|
||||
#include "kernel/InterfaceKinetics.h"
|
||||
|
||||
using namespace Cantera;
|
||||
|
||||
int main(int argc, char** argv) {
|
||||
int i, k;
|
||||
string infile = "diamond.cti";
|
||||
|
||||
try {
|
||||
XML_Node *xc = new XML_Node();
|
||||
string path = findInputFile(infile);
|
||||
ctml::get_CTML_Tree(xc, path);
|
||||
|
||||
XML_Node *xg = findXMLPhase(xc, "gas");
|
||||
ThermoPhase *gasTP = newPhase(*xg);
|
||||
int nsp = gasTP->nSpecies();
|
||||
cout << "Number of species = " << nsp << endl;
|
||||
|
||||
XML_Node *xd = findXMLPhase(xc, "diamond");
|
||||
ThermoPhase *diamondTP = newPhase(*xd);
|
||||
int nsp_diamond = diamondTP->nSpecies();
|
||||
cout << "Number of species in diamond = " << nsp_diamond << endl;
|
||||
|
||||
|
||||
XML_Node *xs = findXMLPhase(xc, "diamond_100");
|
||||
ThermoPhase *diamond100TP = newPhase(*xs);
|
||||
int nsp_d100 = diamond100TP->nSpecies();
|
||||
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
|
||||
|
||||
vector<ThermoPhase *> phaseList;
|
||||
phaseList.push_back(gasTP);
|
||||
phaseList.push_back(diamondTP);
|
||||
phaseList.push_back(diamond100TP);
|
||||
InterfaceKinetics *iKin_ptr = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList, iKin_ptr);
|
||||
int nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
double x[20];
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
double p = 20.0*OneAtm/760.0;
|
||||
|
||||
gasTP->setState_TPX(1200., p, x);
|
||||
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
int i0 = diamond100TP->speciesIndex("c6H*");
|
||||
x[i0] = 0.1;
|
||||
int i1 = diamond100TP->speciesIndex("c6HH");
|
||||
x[i1] = 0.9;
|
||||
diamond100TP->setState_TX(1200., x);
|
||||
|
||||
for (i = 0; i < 20; i++) x[i] = 0.0;
|
||||
x[0] = 1.0;
|
||||
diamondTP->setState_TPX(1200., p, x);
|
||||
|
||||
iKin_ptr->advanceCoverages(100.);
|
||||
|
||||
|
||||
double src[20];
|
||||
for (i = 0; i < 20; i++) src[i] = 0.0;
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
double sum = 0.0;
|
||||
double naH;
|
||||
for (k = 0; k < 13; k++) {
|
||||
if (k < 4) {
|
||||
naH = gasTP->nAtoms(k, 0);
|
||||
} else if (k == 4) {
|
||||
naH = 0;
|
||||
} else if (k > 4) {
|
||||
int itp = k - 5;
|
||||
naH = diamond100TP->nAtoms(itp, 0);
|
||||
}
|
||||
cout << k << " " << naH << " " ;
|
||||
if (fabs(src[k]) < 2.0E-17) {
|
||||
cout << " nil" << endl;
|
||||
} else {
|
||||
cout << src[k] << endl;
|
||||
}
|
||||
sum += naH * src[k];
|
||||
|
||||
}
|
||||
|
||||
cout << "sum = " << sum << endl;
|
||||
double mwd = diamondTP->molecularWeight(0);
|
||||
double dens = diamondTP->density();
|
||||
double gr = src[4] * mwd / dens;
|
||||
gr *= 1.0E6 * 3600.;
|
||||
cout << "growth rate = " << gr << " microns per hour" << endl;
|
||||
|
||||
|
||||
diamond100TP->getMoleFractions(x);
|
||||
cout << "Coverages:" << endl;
|
||||
for (k = 0; k < 8; k++) {
|
||||
int iii = 3;
|
||||
cout << k << " " << diamond100TP->speciesName(k)
|
||||
<< " "
|
||||
<< x[k] << endl;
|
||||
}
|
||||
}
|
||||
catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
/***********************************************************/
|
||||
28
test_problems/diamondSurf/runDiamond_blessed.out
Normal file
28
test_problems/diamondSurf/runDiamond_blessed.out
Normal file
|
|
@ -0,0 +1,28 @@
|
|||
Number of species = 4
|
||||
Number of species in diamond = 1
|
||||
Number of species in diamond_100 = 8
|
||||
Number of reactions = 19
|
||||
0 1 -8.70671e-05
|
||||
1 2 4.36087e-05
|
||||
2 3 -5.01069e-08
|
||||
3 4 nil
|
||||
4 0 5.01069e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
8 0 nil
|
||||
9 4 nil
|
||||
10 3 nil
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = -5.78482e-21
|
||||
growth rate = 0.615512 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.456002
|
||||
1 c6H* 0.0365236
|
||||
2 c6*H 0.467593
|
||||
3 c6** 0.0339855
|
||||
4 c6HM 0.002046
|
||||
5 c6HM* 3.65232e-05
|
||||
6 c6*M 0.00377568
|
||||
7 c6B 3.76346e-05
|
||||
25
test_problems/diamondSurf/run_diamond.py
Normal file
25
test_problems/diamondSurf/run_diamond.py
Normal file
|
|
@ -0,0 +1,25 @@
|
|||
from Cantera import *
|
||||
# import the bulk phases
|
||||
g, dbulk = importPhases('diamond.cti', ['gas','diamond'])
|
||||
|
||||
# import the interface
|
||||
d = importInterface('diamond.cti', 'diamond_100', phases = [g, dbulk])
|
||||
|
||||
mw = dbulk.molarMasses()[0] #mol. wt. of carbin
|
||||
|
||||
t = g.temperature()
|
||||
p = g.pressure()
|
||||
x = g.moleFractions()
|
||||
ih = g.speciesIndex('H')
|
||||
|
||||
f = open('d.csv', 'w')
|
||||
for n in range (20):
|
||||
x[ih] /= 1.4
|
||||
g.setState_TPX(t, p, x)
|
||||
# integrate the coverage equations to steady state
|
||||
d.advanceCoverags(100.0)
|
||||
cdot = d.netProductionRates(phase = dbulk) [0] #net rate of C(d production /m^2
|
||||
mdot = mw * cdot
|
||||
linear_rate = mdot/dbulk.density()
|
||||
writeCSV(f, [x[ih], rate]+list(d.coverages()))
|
||||
f.close()
|
||||
44
test_problems/diamondSurf/runtest
Executable file
44
test_problems/diamondSurf/runtest
Executable file
|
|
@ -0,0 +1,44 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./runDiamond > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "runDiamond returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
|
||||
diff output.txt runDiamond_blessed.out > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on diamond test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on diamond test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
diff diamond.xml diamond_blessed.xml > xml_diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on diamond.xml test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on diamond.xml test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
|
||||
Loading…
Add table
Reference in a new issue