Added a test
This commit is contained in:
Harry Moffat
parent
df4b108323
commit
88d1fa57c0
6 changed files with 1108 additions and 0 deletions
12
test_problems/VPsilane_test/.cvsignore
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12
test_problems/VPsilane_test/.cvsignore
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@ -0,0 +1,12 @@
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Makefile
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diff_test.out
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output.txt
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silane_equil
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csvCode.txt
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*.d
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.depends
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outputa.txt
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silane_equil.ilk
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silane_equil.pdb
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SunWS_cache
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VPsilane_test
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110
test_problems/VPsilane_test/Makefile.in
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110
test_problems/VPsilane_test/Makefile.in
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#!/bin/sh
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############################################################################
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#
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# Makefile to compile and link a C++ application to
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# Cantera.
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#
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#############################################################################
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# addition to suffixes
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.SUFFIXES : .d
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# the name of the executable program to be created
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PROG_NAME = VPsilane_test
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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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OBJS = silane_equil.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 = @EXTRA_LINK@
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#############################################################################
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# Check to see whether we are in the msvc++ environment
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os_is_win = @OS_IS_WIN@
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# Fortran libraries
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ifeq (@build_with_f2c@, 0)
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FORT_LIBS = @FLIBS@
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else
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FORT_LIBS =
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endif
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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@
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# Ending C++ linking libraries
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LCXX_END_LIBS = @LCXX_END_LIBS@
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# the directory where the Cantera libraries are located
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CANTERA_LIBDIR=@buildlib@
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# required Cantera libraries
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CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx
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# the directory where Cantera include files may be found.
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CANTERA_INCDIR=@ctroot@/build/include/cantera
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# flags passed to the C++ compiler/linker for the linking step
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LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@
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# How to compile C++ source files to object files
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.@CXX_EXT@.@OBJ_EXT@:
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$(CXX) -c $< -I$(CANTERA_INCDIR) @CXX_INCLUDES@ $(CXX_FLAGS)
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# How to compile the dependency file
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.cpp.d:
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@CXX_DEPENDS@ -I$(CANTERA_INCDIR) $(CXX_FLAGS) $*.cpp > $*.d
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# List of dependency files to be created
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DEPENDS=$(OBJS:.o=.d)
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# Program Name
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PROGRAM = $(PROG_NAME)$(EXE_EXT)
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all: $(PROGRAM)
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$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libctbase.a
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$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
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$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
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$(LCXX_END_LIBS)
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# Add an additional target for stability:
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$(OBJS): $(CANTERA_LIBDIR)/libctbase.a $(CANTERA_LIBDIR)/libthermo.a
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# depends target -> forces recalculation of dependencies
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depends:
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$(RM) *.d .depends
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@MAKE@ .depends
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.depends: $(DEPENDS)
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cat *.d > .depends
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# Do the test -> For the windows vc++ environment, we have to skip checking on
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# whether the program is uptodate, because we don't utilize make
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# in that environment to build programs.
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test:
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ifeq ($(os_is_win), 1)
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else
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@MAKE@ $(PROGRAM)
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endif
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./runtest
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clean:
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$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
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../../bin/rm_cvsignore
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(if test -d SunWS_cache ; then \
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$(RM) -rf SunWS_cache ; \
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fi )
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ifeq ($(wildcard .depends), .depends)
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include .depends
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endif
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419
test_problems/VPsilane_test/output_blessed.txt
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419
test_problems/VPsilane_test/output_blessed.txt
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@ -0,0 +1,419 @@
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**** WARNING ****
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For species SI2H6, discontinuity in s/R detected at Tmid = 1000
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Value computed using low-temperature polynomial: 49.5493.
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Value computed using high-temperature polynomial: 49.7214.
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**** WARNING ****
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For species SI3H8, discontinuity in s/R detected at Tmid = 1000
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Value computed using low-temperature polynomial: 65.9731.
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Value computed using high-temperature polynomial: 66.2781.
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**** WARNING ****
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For species SI2, discontinuity in s/R detected at Tmid = 1000
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Value computed using low-temperature polynomial: 32.8813.
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Value computed using high-temperature polynomial: 32.9489.
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setInitialMoles: Estimated Mole Fractions
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Temperature = 1500
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Pressure = 100
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H2 0.99671
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H 0
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HE 9.8684e-33
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SIH4 0
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SI 0
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SIH 0
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SIH2 0
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SIH3 0
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H3SISIH 0
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SI2H6 0
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H2SISIH2 0
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SI3H8 0
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SI2 4.9705e-19
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SI3 0.0032895
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Element_Name ElementGoal ElementMF
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Si 0.0049261 0.0049261
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H 0.99507 0.99507
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He 0 4.9261e-33
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isp = 0, H2
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isp = 13, SI3
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isp = 2, HE
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Pressure = 100
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Temperature = 1500
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id Name MF mu/RT
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0 H2 0.99671 -25.526
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1 H 1e-20 -51.327
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2 HE 1e-08 -42.537
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3 SIH4 1e-20 -80.97
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4 SI 1e-20 -39.126
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5 SIH 1e-20 -47.463
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6 SIH2 1e-20 -60.165
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7 SIH3 1e-20 -68.327
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8 H3SISIH 1e-20 -71.278
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9 SI2H6 1e-20 -90.763
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10 H2SISIH2 1e-20 -74.518
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11 SI3H8 1e-20 -101.54
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12 SI2 4.9705e-19 -32.978
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13 SI3 0.0032895 0.3587
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id CompSpecies ChemPot EstChemPot Diff
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0 H2 -25.526 -25.526 0
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1 SI3 0.3587 0.3587 0
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2 HE -42.537 -42.537 0
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id ElName Lambda_RT
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0 Si 0.11957
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1 H -12.763
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2 He -42.537
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estimateEP_Brinkley::
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temp = 1500
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pres = 100
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Initial mole numbers and mu_SS:
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Name MoleNum mu_SS actCoeff
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H2 0.99671 -25.523 1
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H 1e-20 -5.2748 1
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HE 1e-08 -24.116 1
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SIH4 1e-20 -34.919 1
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SI 1e-20 6.9258 1
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SIH 1e-20 -1.4113 1
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SIH2 1e-20 -14.113 1
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SIH3 1e-20 -22.275 1
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H3SISIH 1e-20 -25.226 1
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SI2H6 1e-20 -44.712 1
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H2SISIH2 1e-20 -28.466 1
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SI3H8 1e-20 -55.486 1
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SI2 4.9705e-19 9.1674 1
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SI3 0.0032895 6.0757 1
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Initial n_t = 1.0018
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Comparison of Goal Element Abundance with Initial Guess:
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eName eCurrent eGoal
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Si 0.0098684 0.0049261
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H 1.9934 0.99507
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He 1e-08 0
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START ITERATION 0:
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Species: Calculated_Moles Calculated_Mole_Fraction
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H2: 0.99853 0.99489
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H: 0.00056058 0.00055854
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HE: 4.1252e-77 4.1102e-77
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SIH4: 1.111e-07 1.107e-07
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SI: 0.0011089 0.0011048
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SIH: 1.3263e-05 1.3215e-05
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SIH2: 1.2477e-05 1.2432e-05
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SIH3: 1.2525e-07 1.248e-07
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H3SISIH: 7.7288e-12 7.7007e-12
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SI2H6: 1.8395e-14 1.8329e-14
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H2SISIH2: 1.9734e-10 1.9663e-10
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SI3H8: 8.1273e-21 8.0977e-21
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SI2: 0.00013283 0.00013234
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SI3: 0.0032955 0.0032835
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Total Molar Sum: 1.0037
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(iter 0) element moles bal: Goal Calculated
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Si: 0.0049261 0.011287
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H: 0.99507 1.9977
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He: 0 4.1252e-77
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Lump Sum Elements Calculation:
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Si 0 : 3 13
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H 0 : 0 7
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He 1 : -1 -1
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NOTE: Diagonalizing the analytical Jac row 2
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Matrix:
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[ 0.031325 3.9039e-05 0 0.011287] = -0.0063608
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[ 3.9039e-05 3.9947 0 1.9977] = -1.0026
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[ 0 0 1 4.1252e-77] = -1
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[ 0.011287 1.9977 4.1252e-77 0] = -0.0018282
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(it 0) Convergence = 2.68247
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Row Summed Matrix:
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[ 0.73445 0.00091531 0 0.26463] = -0.14913
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[ 6.5148e-06 0.66663 0 0.33336] = -0.16731
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[ 0 0 1 4.1252e-77] = -1
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[ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004
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Lump summing row 2, due to rank deficiency analysis
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Row Summed, MODIFIED Matrix:
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[ 0.73445 0.00091531 0 0.26463] = -0.14913
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[ 6.5148e-06 0.66663 0 0.33336] = -0.16731
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[ 0 0 1 4.1252e-77] = -1
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[ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004
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(it 0) OLD_SOLUTION NEW SOLUTION (undamped updated)
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Si 0.11957 0.096778 -0.022788
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H -12.763 -12.764 -0.00078643
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He -200 -201 -1
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n_t 1.0018 0.60745 0.60634
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START ITERATION 1:
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Species: Calculated_Moles Calculated_Mole_Fraction
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H2: 0.6045 0.99513
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H: 0.00033964 0.00055911
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HE: 9.2017e-78 1.5148e-77
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SIH4: 6.564e-08 1.0806e-07
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SI: 0.0006572 0.0010819
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SIH: 7.8547e-06 1.2931e-05
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SIH2: 7.3834e-06 1.2155e-05
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SIH3: 7.4059e-08 1.2192e-07
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H3SISIH: 4.4635e-12 7.3478e-12
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SI2H6: 1.0607e-14 1.7461e-14
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H2SISIH2: 1.1397e-10 1.8762e-10
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SI3H8: 4.5734e-21 7.5288e-21
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SI2: 7.695e-05 0.00012668
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SI3: 0.0018662 0.0030721
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Total Molar Sum: 0.60746
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(iter 1) element moles bal: Goal Calculated
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Si: 0.0049261 0.0064249
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H: 0.99507 1.2094
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He: 0 9.2017e-78
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Lump Sum Elements Calculation:
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Si 0 : 3 13
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H 0 : 0 7
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He 1 : -1 -1
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NOTE: Diagonalizing the analytical Jac row 2
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Matrix:
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[ 0.017776 2.3107e-05 0 0.0064249] = -0.0014988
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[ 2.3107e-05 2.4184 0 1.2094] = -0.21429
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[ 0 0 1 9.2017e-78] = -1
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[ 0.0064249 1.2094 9.2017e-78 0] = -5.5737e-06
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(it 1) Convergence = 0.138952
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Row Summed Matrix:
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[ 0.73381 0.00095391 0 0.26523] = -0.061874
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[ 6.3695e-06 0.66663 0 0.33336] = -0.05907
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[ 0 0 1 9.2017e-78] = -1
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[ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06
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Lump summing row 2, due to rank deficiency analysis
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Row Summed, MODIFIED Matrix:
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[ 0.73381 0.00095391 0 0.26523] = -0.061874
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[ 6.3695e-06 0.66663 0 0.33336] = -0.05907
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[ 0 0 1 9.2017e-78] = -1
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[ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06
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(it 1) OLD_SOLUTION NEW SOLUTION (undamped updated)
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Si 0.096778 0.076579 -0.020199
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H -12.764 -12.764 0.0001027
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He -201 -202 -1
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n_t 0.60745 0.50871 0.83745
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START ITERATION 2:
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Species: Calculated_Moles Calculated_Mole_Fraction
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H2: 0.50634 0.99534
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H: 0.00028446 0.00055917
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HE: 2.8349e-78 5.5726e-78
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SIH4: 5.3893e-08 1.0594e-07
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SI: 0.00053937 0.0010603
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SIH: 6.447e-06 1.2673e-05
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SIH2: 6.0608e-06 1.1914e-05
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SIH3: 6.0799e-08 1.1952e-07
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H3SISIH: 3.5914e-12 7.0598e-12
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SI2H6: 8.5363e-15 1.678e-14
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H2SISIH2: 9.1701e-11 1.8026e-10
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SI3H8: 3.6078e-21 7.092e-21
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SI2: 6.189e-05 0.00012166
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SI3: 0.0014709 0.0028915
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Total Molar Sum: 0.50871
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(iter 2) element moles bal: Goal Calculated
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Si: 0.0049261 0.0050885
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H: 0.99507 1.013
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He: 0 2.8349e-78
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Lump Sum Elements Calculation:
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Si 0 : 3 13
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H 0 : 0 7
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He 1 : -1 -1
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NOTE: Diagonalizing the analytical Jac row 2
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Matrix:
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[ 0.014038 1.8967e-05 0 0.0050885] = -0.0001624
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[ 1.8967e-05 2.0257 0 1.013] = -0.017912
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[ 0 0 1 2.8349e-78] = -1
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[ 0.0050885 1.013 2.8349e-78 0] = -2.9889e-06
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(it 2) Convergence = 0.0014108
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Row Summed Matrix:
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[ 0.73322 0.00099071 0 0.26578] = -0.0084823
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[ 6.242e-06 0.66663 0 0.33336] = -0.0058947
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[ 0 0 1 2.8349e-78] = -1
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[ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06
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Lump summing row 2, due to rank deficiency analysis
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Row Summed, MODIFIED Matrix:
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[ 0.73322 0.00099071 0 0.26578] = -0.0084823
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[ 6.242e-06 0.66663 0 0.33336] = -0.0058947
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[ 0 0 1 2.8349e-78] = -1
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[ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06
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(it 2) OLD_SOLUTION NEW SOLUTION (undamped updated)
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Si 0.076579 0.071437 -0.0051423
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H -12.764 -12.764 2.288e-05
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He -202 -203 -1
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n_t 0.50871 0.49977 0.98243
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START ITERATION 3:
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Species: Calculated_Moles Calculated_Mole_Fraction
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H2: 0.49747 0.99539
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H: 0.00027946 0.00055919
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HE: 1.0246e-78 2.0501e-78
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SIH4: 5.2679e-08 1.0541e-07
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SI: 0.00052717 0.0010548
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SIH: 6.3014e-06 1.2609e-05
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SIH2: 5.924e-06 1.1854e-05
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SIH3: 5.9429e-08 1.1891e-07
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H3SISIH: 3.4925e-12 6.9883e-12
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SI2H6: 8.3016e-15 1.6611e-14
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H2SISIH2: 8.9176e-11 1.7843e-10
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SI3H8: 3.4908e-21 6.9847e-21
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SI2: 6.018e-05 0.00012042
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SI3: 0.0014229 0.0028472
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Total Molar Sum: 0.49977
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(iter 3) element moles bal: Goal Calculated
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Si: 0.0049261 0.0049287
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H: 0.99507 0.99523
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He: 0 1.0246e-78
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Lump Sum Elements Calculation:
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Si 0 : 3 13
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H 0 : 0 7
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He 1 : -1 -1
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NOTE: Diagonalizing the analytical Jac row 2
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Matrix:
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[ 0.013587 1.8539e-05 0 0.0049287] = -2.5901e-06
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[ 1.8539e-05 1.9902 0 0.99523] = -0.00015744
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[ 0 0 1 1.0246e-78] = -1
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[ 0.0049287 0.99523 1.0246e-78 0] = -1.8195e-07
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(it 3) Convergence = 3.01497e-07
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Row Summed Matrix:
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[ 0.73307 0.0010003 0 0.26593] = -0.00013975
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[ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05
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[ 0 0 1 1.0246e-78] = -1
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[ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07
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Lump summing row 2, due to rank deficiency analysis
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Row Summed, MODIFIED Matrix:
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[ 0.73307 0.0010003 0 0.26593] = -0.00013975
|
||||
[ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05
|
||||
[ 0 0 1 1.0246e-78] = -1
|
||||
[ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07
|
||||
(it 3) OLD_SOLUTION NEW SOLUTION (undamped updated)
|
||||
Si 0.071437 0.071304 -0.00013291
|
||||
H -12.764 -12.764 4.7538e-07
|
||||
He -203 -204 -1
|
||||
n_t 0.49977 0.49969 0.99984
|
||||
START ITERATION 4:
|
||||
Species: Calculated_Moles Calculated_Mole_Fraction
|
||||
H2: 0.49739 0.99539
|
||||
H: 0.00027942 0.00055919
|
||||
HE: 3.7685e-79 7.5418e-79
|
||||
SIH4: 5.2664e-08 1.0539e-07
|
||||
SI: 0.00052702 0.0010547
|
||||
SIH: 6.2996e-06 1.2607e-05
|
||||
SIH2: 5.9223e-06 1.1852e-05
|
||||
SIH3: 5.9411e-08 1.189e-07
|
||||
H3SISIH: 3.491e-12 6.9864e-12
|
||||
SI2H6: 8.2981e-15 1.6606e-14
|
||||
H2SISIH2: 8.9138e-11 1.7839e-10
|
||||
SI3H8: 3.4888e-21 6.982e-21
|
||||
SI2: 6.0155e-05 0.00012038
|
||||
SI3: 0.0014222 0.0028461
|
||||
Total Molar Sum: 0.49969
|
||||
(iter 4) element moles bal: Goal Calculated
|
||||
Si: 0.0049261 0.0049261
|
||||
H: 0.99507 0.99507
|
||||
He: 0 3.7685e-79
|
||||
Lump Sum Elements Calculation:
|
||||
Si 0 : 3 13
|
||||
H 0 : 0 7
|
||||
He 1 : -1 -1
|
||||
NOTE: Diagonalizing the analytical Jac row 2
|
||||
Matrix:
|
||||
[ 0.013579 1.8534e-05 0 0.0049261] = -6.9801e-10
|
||||
[ 1.8534e-05 1.9899 0 0.99507] = -1.2452e-08
|
||||
[ 0 0 1 3.7685e-79] = -1
|
||||
[ 0.0049261 0.99507 3.7685e-79 0] = -1.2019e-10
|
||||
(it 4) Convergence = 2.02486e-14
|
||||
ChemEquil::estimateEP_Brinkley() SUCCESS: equilibrium found at T = 1500, Pres = 100
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9261090E-03 -6.30127E-10
|
||||
9.9507389E-01 9.9507389E-01 3.17397E-10
|
||||
0.0000000E+00 0.0000000E+00 0.00000E+00
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
|
||||
YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9261090E-03 -6.30127E-10
|
||||
9.9507389E-01 9.9507389E-01 3.17397E-10
|
||||
0.0000000E+00 0.0000000E+00 0.00000E+00
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
|
||||
YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9261090E-03 -6.30127E-10
|
||||
9.9507389E-01 9.9507389E-01 3.17397E-10
|
||||
0.0000000E+00 0.0000000E+00 0.00000E+00
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
|
||||
YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9261091E-03 -7.26002E-10
|
||||
9.9507389E-01 9.9507389E-01 3.65690E-10
|
||||
0.0000000E+00 0.0000000E+00 0.00000E+00
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
|
||||
YY(1): 1.0000000E+02 1.0000000E+02 3.10829E-10
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9260965E-03 1.17966E-08
|
||||
9.9507389E-01 9.9507390E-01 -5.94199E-09
|
||||
0.0000000E+00 0.0000000E+00 0.00000E+00
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
|
||||
YY(1): 1.0000000E+02 1.0000025E+02 2.54202E-06
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9261090E-03 -6.30127E-10
|
||||
9.9507389E-01 9.9507389E-01 3.17397E-10
|
||||
0.0000000E+00 0.0000000E+00 1.00000E-04
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
|
||||
YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9262944E-03 -1.85097E-07
|
||||
9.9507389E-01 9.9507371E-01 9.32343E-08
|
||||
0.0000000E+00 0.0000000E+00 0.00000E+00
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000011E+03 7.31322E-07
|
||||
YY(1): 1.0000000E+02 1.0000023E+02 2.27943E-06
|
||||
Jacobian matrix 1:
|
||||
[ -0.013446 0.0097359 0 -0.25224 ]x_Si = - (-6.3013e-10)
|
||||
[ 0.0098584 1.9914 0 3.1165 ]x_YY = - (2.4054e-10)
|
||||
[ 0 0 1 0 ]x_He = - ( 0)
|
||||
[ 0 0 0 1 ]x_XX = - ( 0)
|
||||
Solution Unknowns: damp = 1
|
||||
X_new X_old Step
|
||||
0.071304 0.071304 -4.6783e-08
|
||||
-12.764 -12.764 1.1081e-10
|
||||
-1000 -1000 0
|
||||
7.3132 7.3132 0
|
||||
Residual: ElFracGoal ElFracCurrent Resid
|
||||
4.9261084E-03 4.9261084E-03 4.44089E-16
|
||||
9.9507389E-01 9.9507389E-01 -1.11022E-16
|
||||
0.0000000E+00 0.0000000E+00 0.00000E+00
|
||||
Goal Xvalue Resid
|
||||
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
|
||||
YY(1): 1.0000000E+02 1.0000000E+02 1.42139E-16
|
||||
|
||||
silane:
|
||||
|
||||
temperature 1500 K
|
||||
pressure 100 Pa
|
||||
density 1.8314e-05 kg/m^3
|
||||
mean mol. weight 2.28407 amu
|
||||
|
||||
1 kg 1 kmol
|
||||
----------- ------------
|
||||
enthalpy 1.70171e+07 3.887e+07 J
|
||||
internal energy 1.15568e+07 2.64e+07 J
|
||||
entropy 103868 2.372e+05 J/K
|
||||
Gibbs function -1.38785e+08 -3.17e+08 J
|
||||
heat capacity c_p 14161.9 3.235e+04 J/K
|
||||
heat capacity c_v 10521.7 2.403e+04 J/K
|
||||
|
||||
X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
H2 0.995395 0.878516 -25.5277
|
||||
H 0.000559189 0.000246765 -12.7639
|
||||
HE 0 0
|
||||
SIH4 1.05394e-07 1.48198e-06 -50.9842
|
||||
SI 0.00105469 0.0129687 0.0713036
|
||||
SIH 1.2607e-05 0.000160581 -12.6926
|
||||
SIH2 1.1852e-05 0.000156195 -25.4564
|
||||
SIH3 1.18896e-07 1.61938e-06 -38.2203
|
||||
H3SISIH 6.98642e-12 1.84145e-10 -50.9129
|
||||
SI2H6 1.66065e-14 4.52364e-13 -76.4406
|
||||
H2SISIH2 1.78387e-10 4.70187e-09 -50.9129
|
||||
SI3H8 6.98199e-21 2.82205e-19 -101.897
|
||||
SI2 0.000120384 0.00296054 0.142607
|
||||
SI3 0.00284607 0.104988 0.213911
|
||||
|
||||
32
test_problems/VPsilane_test/runtest
Executable file
32
test_problems/VPsilane_test/runtest
Executable file
|
|
@ -0,0 +1,32 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./VPsilane_test > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "VPsilane_test returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on VPsilane_test test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on VPsilane_test test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
496
test_problems/VPsilane_test/silane.xml
Normal file
496
test_problems/VPsilane_test/silane.xml
Normal file
|
|
@ -0,0 +1,496 @@
|
|||
<ctml>
|
||||
|
||||
<!-- phase silane -->
|
||||
<phase dim="3" id="silane">
|
||||
<elementArray datasrc="elements.xml"> Si H He </elementArray>
|
||||
<speciesArray datasrc="#species_data">
|
||||
H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
|
||||
H2SISIH2 SI3H8 SI2 SI3 </speciesArray>
|
||||
<reactionArray datasrc="#reaction_data"/>
|
||||
<thermo model="IdealGasVPSS"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="None"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<!-- species H2 -->
|
||||
<species name="H2">
|
||||
<atomArray>H:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
||||
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
|
||||
2.002553760E-14, -9.501589220E+02, -3.205023310E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
|
||||
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
|
||||
4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species HE -->
|
||||
<species name="HE">
|
||||
<atomArray>He:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 9.153488000E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 9.153489000E-01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH4 -->
|
||||
<species name="SIH4">
|
||||
<atomArray>H:4 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09,
|
||||
1.371208900E-12, 3.113410500E+03, 1.232185500E+01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09,
|
||||
-4.524157100E-13, 3.198212700E+03, 1.524225700E+01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI -->
|
||||
<species name="SI">
|
||||
<atomArray>Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09,
|
||||
9.121363100E-13, 5.333903200E+04, 2.727320400E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11,
|
||||
5.796332900E-15, 5.343705400E+04, 5.220405700E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH -->
|
||||
<species name="SIH">
|
||||
<atomArray>H:1 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09,
|
||||
1.472131000E-12, 4.507593000E+04, 9.350778000E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10,
|
||||
7.051799000E-14, 4.516898000E+04, 4.193487000E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH2 -->
|
||||
<species name="SIH2">
|
||||
<atomArray>H:2 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10,
|
||||
-9.898824000E-13, 3.147397000E+04, 4.436585000E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10,
|
||||
4.741018000E-14, 3.110484000E+04, 2.930745000E-01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH3 -->
|
||||
<species name="SIH3">
|
||||
<atomArray>H:3 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09,
|
||||
3.052670000E-13, 2.270173000E+04, 7.347948000E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10,
|
||||
8.468490000E-14, 2.190233000E+04, -4.291368000E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H3SISIH -->
|
||||
<species name="H3SISIH">
|
||||
<atomArray>H:4 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1500.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09,
|
||||
-1.116293000E-12, 3.590825000E+04, 8.825191000E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="4000.0" Tmin="1500.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11,
|
||||
1.855053000E-14, 3.297169000E+04, -3.264598000E+01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI2H6 -->
|
||||
<species name="SI2H6">
|
||||
<atomArray>H:6 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08,
|
||||
-8.901085400E-12, 7.932787500E+03, 1.862740300E+01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09,
|
||||
-7.137868200E-13, 7.532184200E+03, 6.132175400E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H2SISIH2 -->
|
||||
<species name="H2SISIH2">
|
||||
<atomArray>H:4 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09,
|
||||
2.864345000E-12, 2.956915000E+04, 7.605133000E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10,
|
||||
1.188727000E-13, 2.832748000E+04, -2.004478000E+01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI3H8 -->
|
||||
<species name="SI3H8">
|
||||
<atomArray>H:8 Si:3 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08,
|
||||
-1.661172900E-11, 1.207126300E+04, 2.153250700E+01</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09,
|
||||
-9.676938400E-13, 1.129720500E+04, -2.747565400E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI2 -->
|
||||
<species name="SI2">
|
||||
<atomArray>Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09,
|
||||
-2.787368900E-12, 6.987073800E+04, 9.278950300E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10,
|
||||
-2.516111100E-14, 6.969470700E+04, 3.862736600E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI3 -->
|
||||
<species name="SI3">
|
||||
<atomArray>Si:3 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08,
|
||||
-2.783287500E-12, 7.476632400E+04, 3.442167100E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12,
|
||||
-2.567083700E-15, 7.414669900E+04, -1.036527400E+01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction reaction_0001 -->
|
||||
<reaction id="reaction_0001" reversible="yes">
|
||||
<equation>SIH4 + H [=] SIH3 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 7.800000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">2260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 H:1</reactants>
|
||||
<products>H2:1 SIH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0002 -->
|
||||
<reaction id="reaction_0002" reversible="yes" type="threeBody">
|
||||
<equation>SIH4 + M [=] SIH3 + H + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 3.910000E+15</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">89356.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1</reactants>
|
||||
<products>H:1 SIH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0003 -->
|
||||
<reaction id="reaction_0003" reversible="yes">
|
||||
<equation>SIH3 + H [=] SIH2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 7.800000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">2260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 SIH3:1</reactants>
|
||||
<products>H2:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0004 -->
|
||||
<reaction id="reaction_0004" reversible="yes" type="threeBody">
|
||||
<equation>SI + SI + M [=] SI2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm6/mol2/s"> 2.470000E+16</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">1178.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SI:2</reactants>
|
||||
<products>SI2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0005 -->
|
||||
<reaction id="reaction_0005" reversible="yes">
|
||||
<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 1.300000E+13</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 SIH2:1</reactants>
|
||||
<products>H2:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0006 -->
|
||||
<reaction id="reaction_0006" reversible="yes">
|
||||
<equation>SIH + H2 [=] SIH2 + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 4.800000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">23.640000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 SIH:1</reactants>
|
||||
<products>H:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0007 -->
|
||||
<reaction id="reaction_0007" reversible="yes">
|
||||
<equation>SIH + SIH4 [=] H3SISIH + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 1.600000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 SIH:1</reactants>
|
||||
<products>H:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0008 -->
|
||||
<reaction id="reaction_0008" reversible="yes">
|
||||
<equation>SI + H2 [=] SIH + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 1.500000E+15</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">31.800000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 SI:1</reactants>
|
||||
<products>H:1 SIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0009 -->
|
||||
<reaction id="reaction_0009" reversible="yes" type="falloff">
|
||||
<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 3.119000E+09</A>
|
||||
<b>1.669</b>
|
||||
<E units="cal/mol">54710.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 5.214000E+29</A>
|
||||
<b>-3.5449999999999999</b>
|
||||
<E units="cal/mol">57550.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.4984 888.3 209.4 2760 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1</reactants>
|
||||
<products>H2:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0010 -->
|
||||
<reaction id="reaction_0010" reversible="yes" type="falloff">
|
||||
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 2.540000E+13</A>
|
||||
<b>-0.22389999999999999</b>
|
||||
<E units="cal/mol">5381.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 1.099000E+33</A>
|
||||
<b>-5.7649999999999997</b>
|
||||
<E units="cal/mol">9152.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.4202 214.5 103 136.3 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>H3SISIH:1</reactants>
|
||||
<products>H2SISIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0011 -->
|
||||
<reaction id="reaction_0011" reversible="yes" type="falloff">
|
||||
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 3.730000E+12</A>
|
||||
<b>0.99199999999999999</b>
|
||||
<E units="cal/mol">50850.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 4.360000E+76</A>
|
||||
<b>-17.260000000000002</b>
|
||||
<E units="cal/mol">59303.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">0.4157 365.3 3102 9.724 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI3H8:1</reactants>
|
||||
<products>SIH4:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0012 -->
|
||||
<reaction id="reaction_0012" reversible="yes" type="falloff">
|
||||
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 6.970000E+12</A>
|
||||
<b>0.96909999999999996</b>
|
||||
<E units="cal/mol">52677.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 1.730000E+69</A>
|
||||
<b>-15.07</b>
|
||||
<E units="cal/mol">60491.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-3.47e-05 442 2412 128.3 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI3H8:1</reactants>
|
||||
<products>SI2H6:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0013 -->
|
||||
<reaction id="reaction_0013" reversible="yes" type="falloff">
|
||||
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 9.086000E+09</A>
|
||||
<b>1.8340000000000001</b>
|
||||
<E units="cal/mol">54197.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 1.945000E+44</A>
|
||||
<b>-7.7720000000000002</b>
|
||||
<E units="cal/mol">59023.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.1224 793.3 2400 11.39 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI2H6:1</reactants>
|
||||
<products>H2:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction reaction_0014 -->
|
||||
<reaction id="reaction_0014" reversible="yes" type="falloff">
|
||||
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 1.810000E+10</A>
|
||||
<b>1.7470000000000001</b>
|
||||
<E units="cal/mol">50203.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 5.090000E+53</A>
|
||||
<b>-10.369999999999999</b>
|
||||
<E units="cal/mol">56034.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">4.375e-05 438.5 2726 438.2 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI2H6:1</reactants>
|
||||
<products>SIH4:1 SIH2:1</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
39
test_problems/VPsilane_test/silane_equil.cpp
Normal file
39
test_problems/VPsilane_test/silane_equil.cpp
Normal file
|
|
@ -0,0 +1,39 @@
|
|||
|
||||
/*
|
||||
* $Author$
|
||||
* $Date$
|
||||
* $Revision$
|
||||
*
|
||||
* Copyright 2002 California Institute of Technology
|
||||
*
|
||||
*/
|
||||
|
||||
#include "Cantera.h"
|
||||
#include "IdealGasMix.h"
|
||||
#include "equilibrium.h"
|
||||
#include "kernel/IdealSolnGasVPSS.h"
|
||||
#include "kernel/ThermoFactory.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
int main(int argc, char **argv) {
|
||||
try {
|
||||
Cantera::IdealSolnGasVPSS gg("silane.xml", "silane");
|
||||
ThermoPhase *g = ≫
|
||||
//ThermoPhase *g = newPhase("silane.xml", "silane");
|
||||
g->setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99");
|
||||
//g.setState_TPX(1500.0, 1.0132E5, "SIH4:0.01, H2:0.99");
|
||||
Cantera::ChemEquil_print_lvl = 40;
|
||||
equilibrate(*g, "TP");
|
||||
std::string r = Cantera::report(*g, true);
|
||||
cout << r;
|
||||
cout << endl;
|
||||
return 0;
|
||||
}
|
||||
catch (CanteraError) {
|
||||
showErrors(cerr);
|
||||
cerr << "program terminating." << endl;
|
||||
return -1;
|
||||
}
|
||||
}
|
||||
Loading…
Add table
Reference in a new issue