Added two more tests that exercise the surface solver capability.
This commit is contained in:
Harry Moffat
parent
60a93559af
commit
e27e80a28c
14 changed files with 3610 additions and 0 deletions
11
test_problems/surfSolverTest/.cvsignore
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11
test_problems/surfSolverTest/.cvsignore
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Makefile
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csvCode.txt
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t2ctml.log
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diff_test.txt
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diff_test2.txt
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output.txt
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output2.txt
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surfaceSolver
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surfaceSolver2
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ct2ctml.log
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138
test_problems/surfSolverTest/Makefile.in
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138
test_problems/surfSolverTest/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 = surfaceSolver
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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 = surfaceSolver.o
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# Location of the current build. Will assume that tests are run
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# in the source directory tree location
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src_dir_tree = 0
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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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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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ifeq ($(src_dir_tree), 1)
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CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@
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else
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CXX_FLAGS = @CXXFLAGS@
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endif
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# Ending C++ linking libraries
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LCXX_END_LIBS = @LCXX_END_LIBS@
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# the directory where the Cantera libraries are located
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CANTERA_LIBDIR=@buildlib@
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CANTERA_LIB_DEP=$(CANTERA_LIBDIR)/libctbase.a \
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$(CANTERA_LIBDIR)/libcvode.a \
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$(CANTERA_LIBDIR)/libctnumerics.a \
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$(CANTERA_LIBDIR)/libthermo.a \
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$(CANTERA_LIBDIR)/libtransport.a \
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$(CANTERA_LIBDIR)/libkinetics.a \
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$(CANTERA_LIBDIR)/libequil.a \
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$(CANTERA_LIBDIR)/libzeroD.a \
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$(CANTERA_LIBDIR)/liboneD.a
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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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ifeq ($(src_dir_tree), 1)
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CANTERA_INCDIR=../../Cantera/src
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else
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CANTERA_INCDIR=@ctroot@/build/include/cantera
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endif
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# flags passed to the C++ compiler/linker for the linking step
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LCXX_FLAGS = -L$(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@: Interface.h
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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) surfaceSolver2.d
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# Program Name
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PROGRAM = $(PROG_NAME)$(EXE_EXT)
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# all rule makes a single program
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all: $(PROGRAM) surfaceSolver2
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# Rule to make the program
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$(PROGRAM): $(OBJS) $(CANTERA_LIB_DEP)
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$(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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surfaceSolver2: surfaceSolver2.o $(CANTERA_LIB_DEP)
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$(CXX) -o surfaceSolver2 surfaceSolver2.o $(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 $(CANTERA_LIBDIR)/libthermo.a
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# depends target
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depends:
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$(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@ -s $(PROGRAM)
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endif
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@ ./runtest
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@ ./runtest2
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# clean target -> clean up
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clean:
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$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends surfaceSolver2 *.o
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../../bin/rm_cvsignore
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(if test -d SunWS_cache ; then \
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$(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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99
test_problems/surfSolverTest/haca2.cti
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99
test_problems/surfSolverTest/haca2.cti
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#
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# HACA Mechanism - very rough prototype
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# Reference:
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# (1) M. Frenklach, H. Wang,
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# "Detailed Mechanism and Modeling of Soot Particle Formation"
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# in Soot Formation in Combustion: Mechanisms and Models"
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# J. Bockhorn Ed., Springer Verlag, Heidelberg (1994).
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#
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#
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# HKM Notes -> The elements in the element arrays all have to be equal and
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# in the same order. This is a limitation of cads.
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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 = 'O H C N Ar',
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species = 'gri30: H N2 CH3 CH4 C2H2 H2 OH H2O CO O2',
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initial_state = state(temperature = 1400.0,
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pressure = OneAtm,
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mole_fractions = 'H:0.01, N2:0.8899, H2:0.04, CH4:0.01 C2H2:0.01 \
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OH:0.0001 H2O:0.04 O2:0.001'))
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#------------- bulk soot -------------------------------------
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# Taken from Bensen's book.
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# However, entropy is negative; this is not correct.
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# Group contribution approach needs to be modified. Bensen has a
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# negative value for S here, because the group contribution is usually
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# lumped in with other groups which have positive S contributions.
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# However, for the current mechanism, bulk thermodynamics doesn't
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# matter since all reactions involving bulk growth or etching
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# are irreversible.
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#
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stoichiometric_solid(name = 'soot',
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elements = 'O H C N Ar',
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density = (3.52, 'g/cm3'),
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species = 'CB-CB3')
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species(name = 'CB-CB3',
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atoms = 'C:1',
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thermo = const_cp(t0 = (1000., 'K'),
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h0 = (9.22, 'kcal/mol') ,
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s0 = (-3.02, 'cal/mol/K'),
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cp0 = (5.95, 'cal/mol/K') ))
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#------------- the diamond surface -------------------------------------
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#
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# Site density taken from Frenklach/Wang p. 179.
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#
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ideal_interface(name = 'soot_interface',
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elements = 'O H C N Ar ',
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species = 'Csoot-* Csoot-H',
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reactions = 'all',
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phases = 'gas soot',
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site_density = (3.8E-9, 'mol/cm2'),
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initial_state = state(temperature= 1000.0,
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coverages = 'Csoot-*:0.1, Csoot-H:0.9'))
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# HKM -> Note, thermo from the following source:
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# '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.
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# -> Thermo needs to be reviewed, as deltaG for reactions are
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# very important.
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#
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species(name = 'Csoot-*',
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atoms = 'H:0 C:1',
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thermo = const_cp(t0 = (1000., 'K'),
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h0 = (51.7, 'kcal/mol'),
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s0 = (19.5, 'cal/mol/K'),
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cp0 = (8.41, 'cal/mol/K') ))
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species(name = 'Csoot-H',
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atoms = 'H:1 C:1',
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thermo = const_cp(t0 = (1000., 'K'),
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h0 = (11.4, 'kcal/mol'),
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s0 = (21.0, 'cal/mol/K'),
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cp0 = (8.41, 'cal/mol/K')) )
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#
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# Forward rate constant taken from Frenklach/Wang:
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surface_reaction( 'Csoot-H + H => Csoot-* + H2', [4.17E13, 0.0, 13.0])
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surface_reaction( 'Csoot-* + H2 => Csoot-H + H', [3.9E12, 0.0, 11.0])
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surface_reaction( 'Csoot-H + OH => Csoot-* + H2O', [1.0E10, 0.734, 1.43])
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surface_reaction( 'Csoot-* + H2O => Csoot-H + OH', [3.68E8, 1.139, 17.1])
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surface_reaction( 'Csoot-* + H => Csoot-H', [2.0E13, 0.0, 0.0])
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surface_reaction( 'Csoot-* + C2H2 => Csoot-H + H + 2 CB-CB3', [8.0E7, 1.56, 3.8])
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surface_reaction( 'Csoot-* + O2 + 2 CB-CB3 => Csoot-* + 2 CO', [2.2E12, 0.00, 7.5])
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#surface_reaction( 'OH + Csoot-H + CB-CB3 => Csoot-* + CO + H2', [3.01577E10, 0.5, 0.0])
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surface_reaction( 'OH + Csoot-H + CB-CB3 => Csoot-* + CO + H2', stick(0.13, 0.0, 0.0))
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203
test_problems/surfSolverTest/haca2.xml
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203
test_problems/surfSolverTest/haca2.xml
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<?xml version="1.0"?>
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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">O H C N Ar</elementArray>
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<speciesArray datasrc="gri30.xml#species_data">H N2 CH3 CH4 C2H2 H2 OH H2O CO O2</speciesArray>
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<state>
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<temperature units="K">1400.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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<moleFractions>H:0.01, N2:0.8899, H2:0.04, CH4:0.01 C2H2:0.01 OH:0.0001 H2O:0.04 O2:0.001</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 soot -->
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<phase dim="3" id="soot">
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<elementArray datasrc="elements.xml">O H C N Ar</elementArray>
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<speciesArray datasrc="#species_data">CB-CB3</speciesArray>
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<thermo model="StoichSubstance">
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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 soot_interface -->
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<phase dim="2" id="soot_interface">
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<elementArray datasrc="elements.xml">O H C N Ar </elementArray>
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<speciesArray datasrc="#species_data">Csoot-* Csoot-H</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">1000.0</temperature>
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<coverages>Csoot-*:0.1, Csoot-H:0.9</coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2">3.8000000000000001e-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 soot</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 CB-CB3 -->
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<species name="CB-CB3">
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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">1000.0</t0>
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<h0 units="kcal/mol">9.2200000000000006</h0>
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<s0 units="cal/mol/K">-3.02</s0>
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<cp0 units="cal/mol/K">5.9500000000000002</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species Csoot-* -->
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<species name="Csoot-*">
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<atomArray>H:0 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">1000.0</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="cal/mol/K">8.4100000000000001</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species Csoot-H -->
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<species name="Csoot-H">
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<atomArray>H:1 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">1000.0</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="cal/mol/K">8.4100000000000001</cp0>
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</const_cp>
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</thermo>
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</species>
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</speciesData>
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<reactionData id="reaction_data">
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<!-- reaction 0001 -->
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<reaction reversible="no" type="surface" id="0001">
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<equation>Csoot-H + H =] Csoot-* + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>4.170000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">13.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>Csoot-H:1.0 H:1</reactants>
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<products>H2:1 Csoot-*:1.0</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction reversible="no" type="surface" id="0002">
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<equation>Csoot-* + H2 =] Csoot-H + H</equation>
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<rateCoeff>
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<Arrhenius>
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<A>3.900000E+09</A>
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<b>0.0</b>
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<E units="kcal/mol">11.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H2:1 Csoot-*:1.0</reactants>
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<products>Csoot-H:1.0 H:1</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction reversible="no" type="surface" id="0003">
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<equation>Csoot-H + OH =] Csoot-* + H2O</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+07</A>
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<b>0.73399999999999999</b>
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<E units="kcal/mol">1.430000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>Csoot-H:1.0 OH:1</reactants>
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<products>Csoot-*:1.0 H2O:1</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction reversible="no" type="surface" id="0004">
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<equation>Csoot-* + H2O =] Csoot-H + OH</equation>
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<rateCoeff>
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<Arrhenius>
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<A>3.680000E+05</A>
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<b>1.139</b>
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<E units="kcal/mol">17.100000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>Csoot-*:1.0 H2O:1</reactants>
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<products>Csoot-H:1.0 OH:1</products>
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</reaction>
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<!-- reaction 0005 -->
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<reaction reversible="no" type="surface" id="0005">
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<equation>Csoot-* + H =] Csoot-H</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 Csoot-*:1.0</reactants>
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<products>Csoot-H:1.0</products>
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</reaction>
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<!-- reaction 0006 -->
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<reaction reversible="no" type="surface" id="0006">
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<equation>Csoot-* + C2H2 =] Csoot-H + H + 2 CB-CB3</equation>
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<rateCoeff>
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<Arrhenius>
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<A>8.000000E+04</A>
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<b>1.5600000000000001</b>
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<E units="kcal/mol">3.800000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>Csoot-*:1.0 C2H2:1</reactants>
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<products>Csoot-H:1.0 H:1 CB-CB3:2.0</products>
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</reaction>
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|
||||
<!-- reaction 0007 -->
|
||||
<reaction reversible="no" type="surface" id="0007">
|
||||
<equation>Csoot-* + O2 + 2 CB-CB3 =] Csoot-* + 2 CO</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.200000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.500000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>CB-CB3:2.0 Csoot-*:1.0 O2:1</reactants>
|
||||
<products>Csoot-*:1.0 CO:2.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction reversible="no" type="surface" id="0008">
|
||||
<equation>OH + Csoot-H + CB-CB3 =] Csoot-* + CO + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius type="stick" species="OH">
|
||||
<A>1.300000E-01</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>Csoot-H:1 CB-CB3:1 OH:1.0</reactants>
|
||||
<products>H2:1 Csoot-*:1.0 CO:1</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
34
test_problems/surfSolverTest/runtest
Executable file
34
test_problems/surfSolverTest/runtest
Executable file
|
|
@ -0,0 +1,34 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt diff_test.txt
|
||||
tname="surfaceSolver"
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./surfaceSolver haca2.xml > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "surfaceSolver ($tname test) returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
diff -w output.txt surfaceSolver_blessed.out > diff_test.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
|
||||
33
test_problems/surfSolverTest/runtest2
Executable file
33
test_problems/surfSolverTest/runtest2
Executable file
|
|
@ -0,0 +1,33 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f output2.txt diff_test2.txt
|
||||
tname="surfaceSolver2"
|
||||
#
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./surfaceSolver2 haca2.xml > output2.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "surfaceSolver ($tname test) returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
diff -w output2.txt surfaceSolver2_blessed.out > diff_test2.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
|
||||
33
test_problems/surfSolverTest/runtest2_d3
Executable file
33
test_problems/surfSolverTest/runtest2_d3
Executable file
|
|
@ -0,0 +1,33 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f output2.txt diff_test2.txt
|
||||
tname="surfaceSolver2"
|
||||
#
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./surfaceSolver2 -d 3 haca2.xml > output2.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "surfaceSolver ($tname test) returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
diff -w output2.txt surfaceSolver2_blessed3.out > diff_test2.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname d3 test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname d3 test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
|
||||
34
test_problems/surfSolverTest/runtest_d3
Executable file
34
test_problems/surfSolverTest/runtest_d3
Executable file
|
|
@ -0,0 +1,34 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt diff_test.txt
|
||||
tname="surfaceSolver"
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./surfaceSolver -d 3 haca2.xml > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "surfaceSolver ($tname test) returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
diff -w output.txt surfaceSolver_blessed3.out > diff_test.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname d3 test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname d3 test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
|
||||
415
test_problems/surfSolverTest/surfaceSolver.cpp
Normal file
415
test_problems/surfSolverTest/surfaceSolver.cpp
Normal file
|
|
@ -0,0 +1,415 @@
|
|||
/**
|
||||
* @file surfaceSolver.cpp
|
||||
*
|
||||
*/
|
||||
/*
|
||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||
* retains certain rights in this software.
|
||||
* See file License.txt for licensing information.
|
||||
*/
|
||||
// Example
|
||||
//
|
||||
// Read a surface growth mechanism and calculate the solution
|
||||
// using Placid.
|
||||
//
|
||||
|
||||
#include <iostream>
|
||||
#include <string>
|
||||
#include <vector>
|
||||
|
||||
#define MSSIZE 200
|
||||
using namespace std;
|
||||
|
||||
#ifdef DEBUG_HKM
|
||||
int iDebug_HKM = 0;
|
||||
#endif
|
||||
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
static void printUsage()
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
#include "Cantera.h"
|
||||
#include "Interface.h"
|
||||
|
||||
#include "kinetics.h"
|
||||
#include "kernel/ImplicitSurfChem.h"
|
||||
#include "kernel/solveSP.h"
|
||||
|
||||
using namespace Cantera;
|
||||
|
||||
|
||||
void printGas(ThermoPhase *gasTP, InterfaceKinetics * iKin_ptr, double *src) {
|
||||
double x[MSSIZE];
|
||||
double C[MSSIZE];
|
||||
string gasPhaseName = "gas";
|
||||
gasTP->getMoleFractions(x);
|
||||
gasTP->getConcentrations(C);
|
||||
double Temp = gasTP->temperature();
|
||||
double p = gasTP->pressure();
|
||||
cout << "Gas Temperature = " << Temp << endl;
|
||||
cout << "Gas Pressure = " << p << endl;
|
||||
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 0);
|
||||
cout << "Gas Phase: " << gasPhaseName << " "
|
||||
<< "(" << kstart << ")" << endl;
|
||||
cout << " Name "
|
||||
<< " Conc MoleF SrcRate " << endl;
|
||||
cout << " "
|
||||
<< " (kmol/m^3) (kmol/m^2/s) " << endl;
|
||||
double sum = 0.0;
|
||||
int nspGas = gasTP->nSpecies();
|
||||
for (int k = 0; k < nspGas; k++) {
|
||||
kstart = iKin_ptr->kineticsSpeciesIndex(k, 0);
|
||||
printf("%4d %24s %14g %14g %14e\n",
|
||||
k, gasTP->speciesName(k).c_str(),
|
||||
C[k], x[k], src[kstart]);
|
||||
sum += x[k];
|
||||
}
|
||||
cout << "Sum of gas mole fractions= " << sum << endl;
|
||||
cout << endl;
|
||||
}
|
||||
|
||||
void printBulk(ThermoPhase *bulkPhaseTP, InterfaceKinetics * iKin_ptr, double *src) {
|
||||
double x[MSSIZE];
|
||||
double C[MSSIZE];
|
||||
string bulkParticlePhaseName = bulkPhaseTP->id();
|
||||
bulkPhaseTP->getMoleFractions(x);
|
||||
bulkPhaseTP->getConcentrations(C);
|
||||
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 1);
|
||||
double dens = bulkPhaseTP->density();
|
||||
cout << "Bulk Phase: " << bulkParticlePhaseName << " "
|
||||
<< "(" << kstart << ")" << endl;
|
||||
double Temp = bulkPhaseTP->temperature();
|
||||
double p = bulkPhaseTP->pressure();
|
||||
cout << "Bulk Temperature = " << Temp << endl;
|
||||
cout << "Bulk Pressure = " << p << endl;
|
||||
cout << " Name "
|
||||
<< " Conc MoleF SrcRate " << endl;
|
||||
cout << " "
|
||||
<< " (kmol/m^3) (kmol/m^2/s) " << endl;
|
||||
double sum = 0.0;
|
||||
double Wsum = 0.0;
|
||||
const array_fp& molecW = bulkPhaseTP->molecularWeights();
|
||||
int nspBulk = bulkPhaseTP->nSpecies();
|
||||
for (int k = 0; k < nspBulk; k++) {
|
||||
kstart = iKin_ptr->kineticsSpeciesIndex(k, 1);
|
||||
printf("%4d %24s %14g %14g %14e\n",
|
||||
k, bulkPhaseTP->speciesName(k).c_str(),
|
||||
C[k], x[k], src[kstart]);
|
||||
sum += x[k];
|
||||
Wsum += src[kstart] * molecW[k];
|
||||
}
|
||||
cout << "Bulk Weight Growth Rate = " << Wsum << " kg/m^2/s" << endl;
|
||||
double gr = Wsum / dens;
|
||||
cout << "Bulk Growth Rate = " << gr << " m/s" << endl;
|
||||
cout << "Bulk Growth Rate = " << gr * 1.0E6 * 3600.
|
||||
<< " microns / hour" << endl;
|
||||
cout << "Density of bulk phase = " << dens << " kg / m^3 "<< endl;
|
||||
cout << " = " << dens / 1.0E3
|
||||
<<" gm / cm^3 " << endl;
|
||||
cout << "Sum of bulk mole fractions= " << sum << endl;
|
||||
cout << endl;
|
||||
}
|
||||
|
||||
void printSurf(ThermoPhase *surfPhaseTP, InterfaceKinetics * iKin_ptr, double *src) {
|
||||
double x[MSSIZE];
|
||||
string surfParticlePhaseName = surfPhaseTP->id();
|
||||
surfPhaseTP->getMoleFractions(x);
|
||||
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
|
||||
cout << "Surface Phase: " << surfParticlePhaseName
|
||||
<< " (" << kstart << ")" << endl;
|
||||
double Temp = surfPhaseTP->temperature();
|
||||
double p = surfPhaseTP->pressure();
|
||||
cout << "Surface Temperature = " << Temp << endl;
|
||||
cout << "Surface Pressure = " << p << endl;
|
||||
cout << " Name "
|
||||
<< " Coverage SrcRate " << endl;
|
||||
double sum = 0.0;
|
||||
int nspSurf = surfPhaseTP->nSpecies();
|
||||
for (int k = 0; k < nspSurf; k++) {
|
||||
kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
|
||||
printf("%4d %24s %14g %14e\n",
|
||||
k, surfPhaseTP->speciesName(k).c_str(),
|
||||
x[k], src[kstart]);
|
||||
sum += x[k];
|
||||
}
|
||||
cout << "Sum of coverages = " << sum << endl;
|
||||
}
|
||||
|
||||
int main(int argc, char** argv) {
|
||||
string infile;
|
||||
int ioflag = 1;
|
||||
int i, k;
|
||||
// look for command-line options
|
||||
if (argc > 1) {
|
||||
string tok;
|
||||
for (int j = 1; j < argc; j++) {
|
||||
tok = string(argv[j]);
|
||||
if (tok[0] == '-') {
|
||||
int nopt = static_cast<int>(tok.size());
|
||||
for (int n = 1; n < nopt; n++) {
|
||||
if (tok[n] == 'h') {
|
||||
printUsage();
|
||||
exit(0);
|
||||
} else if (tok[n] == 'd') {
|
||||
int lvl = 0;
|
||||
if (j < (argc - 1)) {
|
||||
string tokla = string(argv[j+1]);
|
||||
if (strlen(tokla.c_str()) > 0) {
|
||||
lvl = atoi(tokla.c_str());
|
||||
n = nopt - 1;
|
||||
j += 1;
|
||||
ioflag = lvl;
|
||||
}
|
||||
}
|
||||
} else {
|
||||
printUsage();
|
||||
exit(1);
|
||||
}
|
||||
}
|
||||
} else if (infile == "") {
|
||||
infile = tok;
|
||||
}
|
||||
else {
|
||||
printUsage();
|
||||
exit(1);
|
||||
}
|
||||
}
|
||||
}
|
||||
if (infile == "") {
|
||||
infile = "diamond.cti";
|
||||
}
|
||||
|
||||
try {
|
||||
/*************************************************************/
|
||||
|
||||
/*
|
||||
* FILL IN THESE NAMES FOR EACH PROBLEM
|
||||
*/
|
||||
/*
|
||||
* ProblemNumber = 0 : diamond.cti
|
||||
* = 1 : haca.cti
|
||||
*/
|
||||
int ProblemNumber = 1;
|
||||
string gasPhaseName = "gas";
|
||||
string bulkParticlePhaseName = "diamond";
|
||||
string surfParticlePhaseName = "diamond_100";
|
||||
if (ProblemNumber == 1) {
|
||||
gasPhaseName = "gas";
|
||||
bulkParticlePhaseName = "soot";
|
||||
surfParticlePhaseName = "soot_interface";
|
||||
}
|
||||
|
||||
/************************************************************/
|
||||
XML_Node *xc = new XML_Node();
|
||||
string path = findInputFile(infile);
|
||||
ctml::get_CTML_Tree(xc, path);
|
||||
|
||||
XML_Node * const xg = (XML_Node *) findXMLPhase(xc, gasPhaseName);
|
||||
if (!xg) {
|
||||
printf("ERROR: Could not find gas phase named, %s, in file\n",
|
||||
gasPhaseName.c_str());
|
||||
exit(-1);
|
||||
}
|
||||
ThermoPhase *gasTP = newPhase(*xg);
|
||||
int nspGas = gasTP->nSpecies();
|
||||
cout << "Number of species = " << nspGas << endl;
|
||||
|
||||
XML_Node * const xd =
|
||||
(XML_Node *) findXMLPhase(xc, bulkParticlePhaseName);
|
||||
if (!xd) {
|
||||
printf("ERROR: Could not find bulk phase named, %s, in file\n",
|
||||
bulkParticlePhaseName.c_str());
|
||||
exit(-1);
|
||||
}
|
||||
ThermoPhase *bulkPhaseTP = newPhase(*xd);
|
||||
int nspBulk = bulkPhaseTP->nSpecies();
|
||||
cout << "Number of species in bulk phase named " <<
|
||||
bulkParticlePhaseName << " = " << nspBulk << endl;
|
||||
|
||||
|
||||
XML_Node * const xs =
|
||||
(XML_Node *) findXMLPhase(xc, surfParticlePhaseName);
|
||||
if (!xs) {
|
||||
printf("ERROR: Could not find surf Particle phase named, %s, in file\n",
|
||||
surfParticlePhaseName.c_str());
|
||||
exit(-1);
|
||||
}
|
||||
ThermoPhase *surfPhaseTP = newPhase(*xs);
|
||||
int nsp_d100 = surfPhaseTP->nSpecies();
|
||||
cout << "Number of species in surface phase, " << surfParticlePhaseName
|
||||
<< " = " << nsp_d100 << endl;
|
||||
|
||||
vector<ThermoPhase *> phaseList;
|
||||
phaseList.push_back(gasTP);
|
||||
phaseList.push_back(bulkPhaseTP);
|
||||
phaseList.push_back(surfPhaseTP);
|
||||
|
||||
InterfaceKinetics *iKin_ptr = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList, iKin_ptr);
|
||||
int nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
double x[MSSIZE], p = OneAtm;
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
for (i = 0; i < MSSIZE; i++) x[i] = 0.0;
|
||||
if (ProblemNumber == 0) {
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
p = 20.0*OneAtm/760.0;
|
||||
gasTP->setState_TPX(1200., p, x);
|
||||
}
|
||||
|
||||
/*
|
||||
* Set the surface initial state
|
||||
*/
|
||||
for (i = 0; i < MSSIZE; i++) x[i] = 0.0;
|
||||
if (ProblemNumber == 0) {
|
||||
int i0 = surfPhaseTP->speciesIndex("c6H*");
|
||||
if (i0 >= 0) {
|
||||
x[i0] = 0.1;
|
||||
}
|
||||
int i1 = surfPhaseTP->speciesIndex("c6HH");
|
||||
if (i1 >= 0) {
|
||||
x[i1] = 0.9;
|
||||
}
|
||||
surfPhaseTP->setState_TX(1200., x);
|
||||
}
|
||||
|
||||
/*
|
||||
* Set the bulk Phase State
|
||||
*/
|
||||
for (i = 0; i < MSSIZE; i++) x[i] = 0.0;
|
||||
if (ProblemNumber == 0) {
|
||||
x[0] = 1.0;
|
||||
bulkPhaseTP->setState_TPX(1200., p, x);
|
||||
}
|
||||
|
||||
iKin_ptr->setIOFlag(ioflag);
|
||||
/*
|
||||
* Solve the Equation system
|
||||
*/
|
||||
//iKin_ptr->advanceCoverages(100.);
|
||||
iKin_ptr->solvePseudoSteadyStateProblem();
|
||||
|
||||
/*
|
||||
* Download the source terms for the rate equations
|
||||
*/
|
||||
double src[MSSIZE];
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
|
||||
double sum = 0.0;
|
||||
if (ProblemNumber == 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 = surfPhaseTP->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;
|
||||
}
|
||||
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
|
||||
/*****************************************************************************/
|
||||
/* Now Tweak the inputs and do a quick calculation */
|
||||
/****************************************************************************/
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
double pres = gasTP->pressure();
|
||||
gasTP->getMoleFractions(x);
|
||||
double tmp = 0.3 * x[0];
|
||||
double tmp2 = 0.3 * x[1];
|
||||
if (tmp2 < tmp) tmp = tmp2;
|
||||
x[0] += tmp;
|
||||
x[1] -= tmp;
|
||||
gasTP->setState_PX(pres, x);
|
||||
|
||||
iKin_ptr->solvePseudoSteadyStateProblem();
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
|
||||
|
||||
/*****************************************************************************/
|
||||
/* Now Tweak the inputs and do a quick calculation */
|
||||
/****************************************************************************/
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
pres = gasTP->pressure();
|
||||
double temp = gasTP->temperature();
|
||||
temp += 95;
|
||||
gasTP->setState_TP(temp, pres);
|
||||
|
||||
iKin_ptr->solvePseudoSteadyStateProblem();
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
|
||||
|
||||
/*****************************************************************************/
|
||||
/* Now Don't Tweak the inputs at all */
|
||||
/****************************************************************************/
|
||||
gasTP->setState_TP(temp, pres);
|
||||
|
||||
iKin_ptr->solvePseudoSteadyStateProblem();
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
|
||||
delete iKin_ptr;
|
||||
delete gasTP; gasTP = 0;
|
||||
delete bulkPhaseTP; bulkPhaseTP = 0;
|
||||
delete surfPhaseTP; surfPhaseTP = 0;
|
||||
delete xc;
|
||||
appdelete();
|
||||
}
|
||||
catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
/***********************************************************/
|
||||
462
test_problems/surfSolverTest/surfaceSolver2.cpp
Normal file
462
test_problems/surfSolverTest/surfaceSolver2.cpp
Normal file
|
|
@ -0,0 +1,462 @@
|
|||
/**
|
||||
* @file surfaceSolver2.cpp
|
||||
*
|
||||
*/
|
||||
/*
|
||||
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||
* retains certain rights in this software.
|
||||
* See file License.txt for licensing information.
|
||||
*/
|
||||
// Example
|
||||
//
|
||||
// Read a surface growth mechanism and calculate the solution
|
||||
// using Placid.
|
||||
//
|
||||
|
||||
#include <iostream>
|
||||
#include <string>
|
||||
#include <vector>
|
||||
|
||||
#define MSSIZE 200
|
||||
using namespace std;
|
||||
|
||||
#ifdef DEBUG_HKM
|
||||
int iDebug_HKM = 0;
|
||||
#endif
|
||||
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
/*****************************************************************/
|
||||
static void printUsage()
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
#include "Cantera.h"
|
||||
#include "Interface.h"
|
||||
|
||||
#include "kinetics.h"
|
||||
#include "kernel/ImplicitSurfChem.h"
|
||||
#include "kernel/solveSP.h"
|
||||
|
||||
using namespace Cantera;
|
||||
|
||||
|
||||
|
||||
|
||||
void printGas(ThermoPhase *gasTP, InterfaceKinetics * iKin_ptr, double *src) {
|
||||
double x[MSSIZE];
|
||||
double C[MSSIZE];
|
||||
string gasPhaseName = "gas";
|
||||
gasTP->getMoleFractions(x);
|
||||
gasTP->getConcentrations(C);
|
||||
double Temp = gasTP->temperature();
|
||||
double p = gasTP->pressure();
|
||||
cout << "Gas Temperature = " << Temp << endl;
|
||||
cout << "Gas Pressure = " << p << endl;
|
||||
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 0);
|
||||
cout << "Gas Phase: " << gasPhaseName << " "
|
||||
<< "(" << kstart << ")" << endl;
|
||||
cout << " Name "
|
||||
<< " Conc MoleF SrcRate " << endl;
|
||||
cout << " "
|
||||
<< " (kmol/m^3) (kmol/m^2/s) " << endl;
|
||||
double sum = 0.0;
|
||||
int nspGas = gasTP->nSpecies();
|
||||
for (int k = 0; k < nspGas; k++) {
|
||||
kstart = iKin_ptr->kineticsSpeciesIndex(k, 0);
|
||||
printf("%4d %24s %14g %14g %14e\n",
|
||||
k, gasTP->speciesName(k).c_str(),
|
||||
C[k], x[k], src[kstart]);
|
||||
sum += x[k];
|
||||
}
|
||||
cout << "Sum of gas mole fractions= " << sum << endl;
|
||||
cout << endl;
|
||||
|
||||
|
||||
}
|
||||
|
||||
void printBulk(ThermoPhase *bulkPhaseTP, InterfaceKinetics * iKin_ptr, double *src) {
|
||||
double x[MSSIZE];
|
||||
double C[MSSIZE];
|
||||
string bulkParticlePhaseName = bulkPhaseTP->id();
|
||||
bulkPhaseTP->getMoleFractions(x);
|
||||
bulkPhaseTP->getConcentrations(C);
|
||||
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 1);
|
||||
double dens = bulkPhaseTP->density();
|
||||
cout << "Bulk Phase: " << bulkParticlePhaseName << " "
|
||||
<< "(" << kstart << ")" << endl;
|
||||
double Temp = bulkPhaseTP->temperature();
|
||||
double p = bulkPhaseTP->pressure();
|
||||
cout << "Bulk Temperature = " << Temp << endl;
|
||||
cout << "Bulk Pressure = " << p << endl;
|
||||
cout << " Name "
|
||||
<< " Conc MoleF SrcRate " << endl;
|
||||
cout << " "
|
||||
<< " (kmol/m^3) (kmol/m^2/s) " << endl;
|
||||
double sum = 0.0;
|
||||
double Wsum = 0.0;
|
||||
const array_fp& molecW = bulkPhaseTP->molecularWeights();
|
||||
int nspBulk = bulkPhaseTP->nSpecies();
|
||||
for (int k = 0; k < nspBulk; k++) {
|
||||
kstart = iKin_ptr->kineticsSpeciesIndex(k, 1);
|
||||
printf("%4d %24s %14g %14g %14e\n",
|
||||
k, bulkPhaseTP->speciesName(k).c_str(),
|
||||
C[k], x[k], src[kstart]);
|
||||
sum += x[k];
|
||||
Wsum += src[kstart] * molecW[k];
|
||||
}
|
||||
cout << "Bulk Weight Growth Rate = " << Wsum << " kg/m^2/s" << endl;
|
||||
double gr = Wsum / dens;
|
||||
cout << "Bulk Growth Rate = " << gr << " m/s" << endl;
|
||||
cout << "Bulk Growth Rate = " << gr * 1.0E6 * 3600.
|
||||
<< " microns / hour" << endl;
|
||||
cout << "Density of bulk phase = " << dens << " kg / m^3 "<< endl;
|
||||
cout << " = " << dens / 1.0E3
|
||||
<<" gm / cm^3 " << endl;
|
||||
cout << "Sum of bulk mole fractions= " << sum << endl;
|
||||
cout << endl;
|
||||
}
|
||||
|
||||
void printSurf(ThermoPhase *surfPhaseTP, InterfaceKinetics * iKin_ptr, double *src) {
|
||||
double x[MSSIZE];
|
||||
string surfParticlePhaseName = surfPhaseTP->id();
|
||||
surfPhaseTP->getMoleFractions(x);
|
||||
int kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
|
||||
cout << "Surface Phase: " << surfParticlePhaseName
|
||||
<< " (" << kstart << ")" << endl;
|
||||
double Temp = surfPhaseTP->temperature();
|
||||
double p = surfPhaseTP->pressure();
|
||||
cout << "Surface Temperature = " << Temp << endl;
|
||||
cout << "Surface Pressure = " << p << endl;
|
||||
cout << " Name "
|
||||
<< " Coverage SrcRate " << endl;
|
||||
double sum = 0.0;
|
||||
int nspSurf = surfPhaseTP->nSpecies();
|
||||
for (int k = 0; k < nspSurf; k++) {
|
||||
kstart = iKin_ptr->kineticsSpeciesIndex(0, 2);
|
||||
printf("%4d %24s %14g %14e\n",
|
||||
k, surfPhaseTP->speciesName(k).c_str(),
|
||||
x[k], src[kstart]);
|
||||
sum += x[k];
|
||||
}
|
||||
cout << "Sum of coverages = " << sum << endl;
|
||||
}
|
||||
|
||||
int main(int argc, char** argv) {
|
||||
string infile;
|
||||
int i, k;
|
||||
int ioflag = 1;
|
||||
// look for command-line options
|
||||
if (argc > 1) {
|
||||
string tok;
|
||||
for (int j = 1; j < argc; j++) {
|
||||
tok = string(argv[j]);
|
||||
if (tok[0] == '-') {
|
||||
int nopt = static_cast<int>(tok.size());
|
||||
for (int n = 1; n < nopt; n++) {
|
||||
if (tok[n] == 'h') {
|
||||
printUsage();
|
||||
exit(0);
|
||||
} else if (tok[n] == 'd') {
|
||||
int lvl = 0;
|
||||
if (j < (argc - 1)) {
|
||||
string tokla = string(argv[j+1]);
|
||||
if (strlen(tokla.c_str()) > 0) {
|
||||
lvl = atoi(tokla.c_str());
|
||||
n = nopt - 1;
|
||||
j += 1;
|
||||
ioflag = lvl;
|
||||
}
|
||||
}
|
||||
} else {
|
||||
printUsage();
|
||||
exit(1);
|
||||
}
|
||||
}
|
||||
} else if (infile == "") {
|
||||
infile = tok;
|
||||
}
|
||||
else {
|
||||
printUsage();
|
||||
exit(1);
|
||||
}
|
||||
}
|
||||
}
|
||||
if (infile == "") {
|
||||
infile = "diamond.cti";
|
||||
}
|
||||
|
||||
try {
|
||||
/*************************************************************/
|
||||
|
||||
/*
|
||||
* FILL IN THESE NAMES FOR EACH PROBLEM
|
||||
*/
|
||||
/*
|
||||
* ProblemNumber = 0 : diamond.cti
|
||||
* = 1 : haca.cti
|
||||
*/
|
||||
int ProblemNumber = 1;
|
||||
string gasPhaseName = "gas";
|
||||
string bulkParticlePhaseName = "diamond";
|
||||
string surfParticlePhaseName = "diamond_100";
|
||||
if (ProblemNumber == 1) {
|
||||
gasPhaseName = "gas";
|
||||
bulkParticlePhaseName = "soot";
|
||||
surfParticlePhaseName = "soot_interface";
|
||||
}
|
||||
|
||||
/************************************************************/
|
||||
XML_Node *xc = new XML_Node();
|
||||
string path = findInputFile(infile);
|
||||
ctml::get_CTML_Tree(xc, path);
|
||||
|
||||
XML_Node * const xg = (XML_Node *) findXMLPhase(xc, gasPhaseName);
|
||||
if (!xg) {
|
||||
printf("ERROR: Could not find gas phase named, %s, in file\n",
|
||||
gasPhaseName.c_str());
|
||||
exit(-1);
|
||||
}
|
||||
ThermoPhase *gasTP = newPhase(*xg);
|
||||
int nspGas = gasTP->nSpecies();
|
||||
cout << "Number of species = " << nspGas << endl;
|
||||
|
||||
XML_Node * const xd =
|
||||
(XML_Node *) findXMLPhase(xc, bulkParticlePhaseName);
|
||||
if (!xd) {
|
||||
printf("ERROR: Could not find bulk phase named, %s, in file\n",
|
||||
bulkParticlePhaseName.c_str());
|
||||
exit(-1);
|
||||
}
|
||||
ThermoPhase *bulkPhaseTP = newPhase(*xd);
|
||||
int nspBulk = bulkPhaseTP->nSpecies();
|
||||
cout << "Number of species in bulk phase named " <<
|
||||
bulkParticlePhaseName << " = " << nspBulk << endl;
|
||||
|
||||
|
||||
XML_Node * const xs =
|
||||
(XML_Node *) findXMLPhase(xc, surfParticlePhaseName);
|
||||
if (!xs) {
|
||||
printf("ERROR: Could not find surf Particle phase named,"
|
||||
"%s, in file\n",
|
||||
surfParticlePhaseName.c_str());
|
||||
exit(-1);
|
||||
}
|
||||
ThermoPhase *surfPhaseTP = newPhase(*xs);
|
||||
int nsp_d100 = surfPhaseTP->nSpecies();
|
||||
cout << "Number of species in surface phase, " << surfParticlePhaseName
|
||||
<< " = " << nsp_d100 << endl;
|
||||
|
||||
vector<ThermoPhase *> phaseList;
|
||||
phaseList.push_back(gasTP);
|
||||
phaseList.push_back(bulkPhaseTP);
|
||||
phaseList.push_back(surfPhaseTP);
|
||||
|
||||
|
||||
|
||||
InterfaceKinetics *iKin_ptr = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList, iKin_ptr);
|
||||
int nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
|
||||
// create a second copy of the same surface phase
|
||||
// (this is a made up problem btw to check the software capability)
|
||||
ThermoPhase *surfPhaseTP2 = newPhase(*xs);
|
||||
int nsp2 = surfPhaseTP2->nSpecies();
|
||||
string pname = surfPhaseTP2->id();
|
||||
cout << "Number of species in 2nd surface phase, " << pname
|
||||
<< " = " << nsp2 << endl;
|
||||
|
||||
vector<ThermoPhase *> phaseList2;
|
||||
phaseList2.push_back(gasTP);
|
||||
phaseList2.push_back(bulkPhaseTP);
|
||||
phaseList2.push_back(surfPhaseTP2);
|
||||
|
||||
// create the second InterfaceKinetics object based on the
|
||||
// second surface phase.
|
||||
InterfaceKinetics *iKin2_ptr = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList2, iKin2_ptr);
|
||||
nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
double x[MSSIZE], p = OneAtm;
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
for (i = 0; i < MSSIZE; i++) x[i] = 0.0;
|
||||
if (ProblemNumber == 0) {
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
p = 20.0*OneAtm/760.0;
|
||||
gasTP->setState_TPX(1200., p, x);
|
||||
}
|
||||
|
||||
/*
|
||||
* Set the surface initial state
|
||||
* other problem numbers take their initial state from the xml files.
|
||||
*/
|
||||
for (i = 0; i < MSSIZE; i++) x[i] = 0.0;
|
||||
if (ProblemNumber == 0) {
|
||||
int i0 = surfPhaseTP->speciesIndex("c6H*");
|
||||
if (i0 >= 0) {
|
||||
x[i0] = 0.1;
|
||||
}
|
||||
int i1 = surfPhaseTP->speciesIndex("c6HH");
|
||||
if (i1 >= 0) {
|
||||
x[i1] = 0.9;
|
||||
}
|
||||
surfPhaseTP->setState_TX(1200., x);
|
||||
}
|
||||
|
||||
/*
|
||||
* Set the bulk Phase State
|
||||
*/
|
||||
for (i = 0; i < MSSIZE; i++) x[i] = 0.0;
|
||||
if (ProblemNumber == 0) {
|
||||
x[0] = 1.0;
|
||||
bulkPhaseTP->setState_TPX(1200., p, x);
|
||||
}
|
||||
|
||||
/*
|
||||
* Set-up the Surface Problem
|
||||
* This problem will consist of 2 identical InterfaceKinetics objects
|
||||
*/
|
||||
vector<InterfaceKinetics*> vecKinPtrs;
|
||||
vecKinPtrs.push_back(iKin_ptr);
|
||||
vecKinPtrs.push_back(iKin2_ptr);
|
||||
|
||||
// Create the ImplicitSurfChem problem
|
||||
// Initialize it and call the pseudo steadystate capability.
|
||||
ImplicitSurfChem *surfaceProb = new ImplicitSurfChem(vecKinPtrs);
|
||||
surfaceProb->initialize();
|
||||
surfaceProb->setIOFlag(ioflag);
|
||||
surfaceProb->solvePseudoSteadyStateProblem();
|
||||
|
||||
/*
|
||||
* Download the source terms for the rate equations
|
||||
*/
|
||||
double src[MSSIZE];
|
||||
double src2[MSSIZE];
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
iKin2_ptr->getNetProductionRates(src2);
|
||||
|
||||
double sum = 0.0;
|
||||
if (ProblemNumber == 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 = surfPhaseTP->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;
|
||||
}
|
||||
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
printSurf(surfPhaseTP2, iKin2_ptr, src2) ;
|
||||
|
||||
/*****************************************************************************/
|
||||
/* Now Tweak the inputs and do a quick calculation */
|
||||
/****************************************************************************/
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
double pres = gasTP->pressure();
|
||||
gasTP->getMoleFractions(x);
|
||||
double tmp = 0.3 * x[0];
|
||||
double tmp2 = 0.3 * x[1];
|
||||
if (tmp2 < tmp) tmp = tmp2;
|
||||
x[0] += tmp;
|
||||
x[1] -= tmp;
|
||||
gasTP->setState_PX(pres, x);
|
||||
|
||||
surfaceProb->solvePseudoSteadyStateProblem();
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
iKin2_ptr->getNetProductionRates(src2);
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
printSurf(surfPhaseTP2, iKin2_ptr, src2) ;
|
||||
|
||||
/*****************************************************************************/
|
||||
/* Now Tweak the inputs and do a quick calculation */
|
||||
/****************************************************************************/
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
|
||||
/*
|
||||
* Set the Gas State:
|
||||
* -> note that the states are set in the xml files too
|
||||
*/
|
||||
pres = gasTP->pressure();
|
||||
double temp = gasTP->temperature();
|
||||
temp += 95;
|
||||
gasTP->setState_TP(temp, pres);
|
||||
|
||||
surfaceProb->solvePseudoSteadyStateProblem();
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
iKin2_ptr->getNetProductionRates(src2);
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
printSurf(surfPhaseTP2, iKin2_ptr, src2) ;
|
||||
|
||||
/*****************************************************************************/
|
||||
/* Now Don't Tweak the inputs at all */
|
||||
/****************************************************************************/
|
||||
gasTP->setState_TP(temp, pres);
|
||||
|
||||
surfaceProb->solvePseudoSteadyStateProblem();
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
iKin2_ptr->getNetProductionRates(src2);
|
||||
|
||||
printGas(gasTP, iKin_ptr, src);
|
||||
printBulk(bulkPhaseTP, iKin_ptr, src);
|
||||
printSurf(surfPhaseTP, iKin_ptr, src) ;
|
||||
printSurf(surfPhaseTP2, iKin2_ptr, src2) ;
|
||||
|
||||
delete surfaceProb; surfaceProb = 0;
|
||||
delete iKin_ptr; iKin_ptr = 0;
|
||||
delete iKin2_ptr; iKin2_ptr = 0;
|
||||
delete gasTP; gasTP = 0;
|
||||
delete bulkPhaseTP; bulkPhaseTP = 0;
|
||||
delete surfPhaseTP; surfPhaseTP = 0;
|
||||
delete surfPhaseTP2; surfPhaseTP2 = 0;
|
||||
delete xc;
|
||||
appdelete();
|
||||
}
|
||||
catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
/***********************************************************/
|
||||
246
test_problems/surfSolverTest/surfaceSolver2_blessed.out
Normal file
246
test_problems/surfSolverTest/surfaceSolver2_blessed.out
Normal file
|
|
@ -0,0 +1,246 @@
|
|||
Number of species = 10
|
||||
Number of species in bulk phase named soot = 1
|
||||
Number of species in surface phase, soot_interface = 2
|
||||
Number of reactions = 8
|
||||
Number of species in 2nd surface phase, soot_interface = 2
|
||||
Number of reactions = 8
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called with Initialization turned on
|
||||
Time scale input = 1.000e+00
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 6.3033e-07 6.3033e-07 3.1954e+05 2.9368e+05 Csoot-*
|
||||
2 1.7900e-06 1.1597e-06 1.8053e+05 1.3190e+05 Csoot-*
|
||||
3 4.8454e-06 3.0554e-06 6.8484e+04 4.0505e+04 Csoot-*
|
||||
4 2.6364e-05 2.1519e-05 1.1250e+04 5.8320e+03 Csoot-*
|
||||
5 1.3012e-03 1.2749e-03 1.4427e+03 7.3573e+02 Csoot-*
|
||||
6 4.7372e+00 4.7359e+00 5.8161e-01 2.9647e-01 Csoot-*
|
||||
7 6.1771e-08 3.1736e-08
|
||||
FIN 7 6.1771e-08 2.1591e-11 -- success
|
||||
Gas Temperature = 1400
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 8.69601e-05 0.00999001 -2.365628e-03
|
||||
1 N2 0.00773858 0.889011 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.69601e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.69601e-05 0.00999001 -1.007796e-04
|
||||
5 H2 0.00034784 0.03996 1.282503e-03
|
||||
6 OH 8.69601e-07 9.99001e-05 -7.542496e-05
|
||||
7 H2O 0.00034784 0.03996 3.880305e-05
|
||||
8 CO 0 0 3.843405e-05
|
||||
9 O2 8.69601e-06 0.000999001 -9.060705e-07
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1400
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 1.631252e-04
|
||||
Bulk Weight Growth Rate = 0.0019593 kg/m^2/s
|
||||
Bulk Growth Rate = 5.56619e-07 m/s
|
||||
Bulk Growth Rate = 2003.83 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0184677 -8.195044e-20
|
||||
1 Csoot-H 0.981532 -8.195044e-20
|
||||
Sum of coverages = 1
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0184677 -8.195044e-20
|
||||
1 Csoot-H 0.981532 -8.195044e-20
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 5.3218e+03 2.7005e+03
|
||||
2 8.9325e-06 4.0777e-06
|
||||
FIN 2 8.9325e-06 6.2499e-12 -- success
|
||||
Gas Temperature = 1400
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000113048 0.012987 -3.121840e-03
|
||||
1 N2 0.00771249 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.69601e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.69601e-05 0.00999001 -1.015380e-04
|
||||
5 H2 0.00034784 0.03996 1.661370e-03
|
||||
6 OH 8.69601e-07 9.99001e-05 -7.540863e-05
|
||||
7 H2O 0.00034784 0.03996 3.879190e-05
|
||||
8 CO 0 0 3.844250e-05
|
||||
9 O2 8.69601e-06 0.000999001 -9.128886e-07
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1400
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 1.646335e-04
|
||||
Bulk Weight Growth Rate = 0.00197741 kg/m^2/s
|
||||
Bulk Growth Rate = 5.61765e-07 m/s
|
||||
Bulk Growth Rate = 2022.35 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0186067 -3.028143e-20
|
||||
1 Csoot-H 0.981393 -3.028143e-20
|
||||
Sum of coverages = 1
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0186067 -3.028143e-20
|
||||
1 Csoot-H 0.981393 -3.028143e-20
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 2.1569e+05 9.5571e+04
|
||||
2 1.7622e-04 2.0108e-04
|
||||
FIN 2 1.7622e-04 2.0335e-10 -- success
|
||||
Gas Temperature = 1495
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000105864 0.012987 -3.833498e-03
|
||||
1 N2 0.0072224 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.14342e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
|
||||
5 H2 0.000325737 0.03996 2.065063e-03
|
||||
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
|
||||
7 H2O 0.000325737 0.03996 3.846262e-05
|
||||
8 CO 0 0 3.787743e-05
|
||||
9 O2 8.14342e-06 0.000999001 -1.324046e-06
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1495
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 2.619849e-04
|
||||
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
|
||||
Bulk Growth Rate = 8.93949e-07 m/s
|
||||
Bulk Growth Rate = 3218.22 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 -8.654559e-19
|
||||
1 Csoot-H 0.975719 -8.654559e-19
|
||||
Sum of coverages = 1
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 -8.654559e-19
|
||||
1 Csoot-H 0.975719 -8.654559e-19
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 2.8875e-10 1.4792e-10
|
||||
FIN 1 2.8875e-10 1.2324e-10 -- success
|
||||
Gas Temperature = 1495
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000105864 0.012987 -3.833498e-03
|
||||
1 N2 0.0072224 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.14342e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
|
||||
5 H2 0.000325737 0.03996 2.065063e-03
|
||||
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
|
||||
7 H2O 0.000325737 0.03996 3.846262e-05
|
||||
8 CO 0 0 3.787743e-05
|
||||
9 O2 8.14342e-06 0.000999001 -1.324046e-06
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1495
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 2.619849e-04
|
||||
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
|
||||
Bulk Growth Rate = 8.93949e-07 m/s
|
||||
Bulk Growth Rate = 3218.22 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 2.964615e-20
|
||||
1 Csoot-H 0.975719 2.964615e-20
|
||||
Sum of coverages = 1
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 2.964615e-20
|
||||
1 Csoot-H 0.975719 2.964615e-20
|
||||
Sum of coverages = 1
|
||||
1000
test_problems/surfSolverTest/surfaceSolver2_blessed3.out
Normal file
1000
test_problems/surfSolverTest/surfaceSolver2_blessed3.out
Normal file
File diff suppressed because it is too large
Load diff
216
test_problems/surfSolverTest/surfaceSolver_blessed.out
Normal file
216
test_problems/surfSolverTest/surfaceSolver_blessed.out
Normal file
|
|
@ -0,0 +1,216 @@
|
|||
Number of species = 10
|
||||
Number of species in bulk phase named soot = 1
|
||||
Number of species in surface phase, soot_interface = 2
|
||||
Number of reactions = 8
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called with Initialization turned on
|
||||
Time scale input = 1.000e+00
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 6.3033e-07 6.3033e-07 3.1954e+05 2.9368e+05 Csoot-*
|
||||
2 1.7900e-06 1.1597e-06 1.8053e+05 1.3190e+05 Csoot-*
|
||||
3 4.8454e-06 3.0554e-06 6.8484e+04 4.0505e+04 Csoot-*
|
||||
4 2.6364e-05 2.1519e-05 1.1250e+04 5.8320e+03 Csoot-*
|
||||
5 1.3012e-03 1.2749e-03 1.4427e+03 7.3573e+02 Csoot-*
|
||||
6 4.7372e+00 4.7359e+00 5.8161e-01 2.9647e-01 Csoot-*
|
||||
7 6.1771e-08 3.1736e-08
|
||||
FIN 7 6.1771e-08 2.1591e-11 -- success
|
||||
Gas Temperature = 1400
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 8.69601e-05 0.00999001 -2.365628e-03
|
||||
1 N2 0.00773858 0.889011 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.69601e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.69601e-05 0.00999001 -1.007796e-04
|
||||
5 H2 0.00034784 0.03996 1.282503e-03
|
||||
6 OH 8.69601e-07 9.99001e-05 -7.542496e-05
|
||||
7 H2O 0.00034784 0.03996 3.880305e-05
|
||||
8 CO 0 0 3.843405e-05
|
||||
9 O2 8.69601e-06 0.000999001 -9.060705e-07
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1400
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 1.631252e-04
|
||||
Bulk Weight Growth Rate = 0.0019593 kg/m^2/s
|
||||
Bulk Growth Rate = 5.56619e-07 m/s
|
||||
Bulk Growth Rate = 2003.83 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0184677 -8.195044e-20
|
||||
1 Csoot-H 0.981532 -8.195044e-20
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 5.3218e+03 2.7005e+03
|
||||
2 8.9325e-06 4.0777e-06
|
||||
FIN 2 8.9325e-06 6.2499e-12 -- success
|
||||
Gas Temperature = 1400
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000113048 0.012987 -3.121840e-03
|
||||
1 N2 0.00771249 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.69601e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.69601e-05 0.00999001 -1.015380e-04
|
||||
5 H2 0.00034784 0.03996 1.661370e-03
|
||||
6 OH 8.69601e-07 9.99001e-05 -7.540863e-05
|
||||
7 H2O 0.00034784 0.03996 3.879190e-05
|
||||
8 CO 0 0 3.844250e-05
|
||||
9 O2 8.69601e-06 0.000999001 -9.128886e-07
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1400
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 1.646335e-04
|
||||
Bulk Weight Growth Rate = 0.00197741 kg/m^2/s
|
||||
Bulk Growth Rate = 5.61765e-07 m/s
|
||||
Bulk Growth Rate = 2022.35 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0186067 -3.028143e-20
|
||||
1 Csoot-H 0.981393 -3.028143e-20
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 2.1569e+05 9.5571e+04
|
||||
2 1.7622e-04 2.0108e-04
|
||||
FIN 2 1.7622e-04 2.0335e-10 -- success
|
||||
Gas Temperature = 1495
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000105864 0.012987 -3.833498e-03
|
||||
1 N2 0.0072224 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.14342e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
|
||||
5 H2 0.000325737 0.03996 2.065063e-03
|
||||
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
|
||||
7 H2O 0.000325737 0.03996 3.846262e-05
|
||||
8 CO 0 0 3.787743e-05
|
||||
9 O2 8.14342e-06 0.000999001 -1.324046e-06
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1495
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 2.619849e-04
|
||||
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
|
||||
Bulk Growth Rate = 8.93949e-07 m/s
|
||||
Bulk Growth Rate = 3218.22 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 -8.654559e-19
|
||||
1 Csoot-H 0.975719 -8.654559e-19
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
|
||||
Iter Time Del_t Damp DelX Resid Name-Time Name-Damp
|
||||
-----------------------------------------------------------------------------------
|
||||
1 2.8875e-10 1.4792e-10
|
||||
FIN 1 2.8875e-10 1.2324e-10 -- success
|
||||
Gas Temperature = 1495
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000105864 0.012987 -3.833498e-03
|
||||
1 N2 0.0072224 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.14342e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
|
||||
5 H2 0.000325737 0.03996 2.065063e-03
|
||||
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
|
||||
7 H2O 0.000325737 0.03996 3.846262e-05
|
||||
8 CO 0 0 3.787743e-05
|
||||
9 O2 8.14342e-06 0.000999001 -1.324046e-06
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1495
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 2.619849e-04
|
||||
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
|
||||
Bulk Growth Rate = 8.93949e-07 m/s
|
||||
Bulk Growth Rate = 3218.22 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 2.964615e-20
|
||||
1 Csoot-H 0.975719 2.964615e-20
|
||||
Sum of coverages = 1
|
||||
686
test_problems/surfSolverTest/surfaceSolver_blessed3.out
Normal file
686
test_problems/surfSolverTest/surfaceSolver_blessed3.out
Normal file
|
|
@ -0,0 +1,686 @@
|
|||
Number of species = 10
|
||||
Number of species in bulk phase named soot = 1
|
||||
Number of species in surface phase, soot_interface = 2
|
||||
Number of reactions = 8
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called with Initialization turned on
|
||||
Time scale input = 1.000e+00
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
================================ INITIAL GUESS ========================================
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.400e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -7.124e-03 9.990e-03
|
||||
gas:N2 0.000e+00 8.890e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -5.457e-04 9.990e-03
|
||||
gas:H2 1.094e-03 3.996e-02
|
||||
gas:OH -6.584e-05 9.990e-05
|
||||
gas:H2O 3.226e-05 3.996e-02
|
||||
gas:CO 4.339e-05 0.000e+00
|
||||
gas:O2 -4.906e-06 9.990e-04
|
||||
soot:CB-CB3 1.048e-03 1.000e+00
|
||||
soot_interface:Csoot-* -6.029e-03 1.000e-01 0
|
||||
soot_interface:Csoot-H 6.029e-03 9.000e-01 1
|
||||
===========================================================================================
|
||||
calc_t: spec=0(Csoot-*) sf=1.000000e-01 pr=-6.028568e-03 dt=6.303322e-07
|
||||
|
||||
===============================Iteration 1 =================================
|
||||
Transient step with: Real Time_n-1 = 0.0000e+00 sec, Time_n = 6.3033e-07 sec
|
||||
Delta t = 6.3033e-07 sec
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 2.9368e+05
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 6.029e-03 4.153e+05 1.452e-08
|
||||
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
3.4963e+06 -3.5935e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e-00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 3.1954e+05
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -2.708e-03 5.509e-02 2.093e-09 3.800e-09 3.800e-15 Tctrl
|
||||
Csoot-H 2.708e-03 9.449e-01 3.591e-08 3.420e-08 3.420e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
Delta_t increase due to repeated controlling species = 1.500000e+00
|
||||
calc_t: spec=0(Csoot-*) sf=5.508663e-02 pr=-2.707633e-03 dt=1.159662e-06
|
||||
|
||||
===============================Iteration 2 =================================
|
||||
Transient step with: Real Time_n-1 = 6.3033e-07 sec, Time_n = 1.7900e-06 sec
|
||||
Delta t = 1.1597e-06 sec
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 1.3190e+05
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 2.708e-03 1.865e+05 1.452e-08
|
||||
1: soot_interface:Csoot-H : 1.321e-17 3.476e-04 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
2.7722e+06 -3.5935e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e-00 -1.0000e-00
|
||||
|
||||
Weighted norm of update = 1.8053e+05
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -8.315e-04 2.971e-02 1.129e-09 2.093e-09 3.800e-15 Tctrl
|
||||
Csoot-H 8.315e-04 9.703e-01 3.687e-08 3.591e-08 3.420e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
Delta_t increase due to repeated controlling species = 2.250000e+00
|
||||
calc_t: spec=0(Csoot-*) sf=2.971266e-02 pr=-8.314589e-04 dt=3.055391e-06
|
||||
|
||||
===============================Iteration 3 =================================
|
||||
Transient step with: Real Time_n-1 = 1.7900e-06 sec, Time_n = 4.8454e-06 sec
|
||||
Delta t = 3.0554e-06 sec
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 4.0505e+04
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 8.315e-04 5.728e+04 1.452e-08
|
||||
1: soot_interface:Csoot-H : 1.823e-17 4.797e-04 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
2.2372e+06 -3.5935e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e-00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 6.8484e+04
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -1.197e-04 2.009e-02 7.633e-10 1.129e-09 3.800e-15 Tctrl
|
||||
Csoot-H 1.197e-04 9.799e-01 3.724e-08 3.687e-08 3.420e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
Delta_t increase due to repeated controlling species = 3.375000e+00
|
||||
calc_t: spec=0(Csoot-*) sf=2.008683e-02 pr=-1.197167e-04 dt=2.151860e-05
|
||||
|
||||
===============================Iteration 4 =================================
|
||||
Transient step with: Real Time_n-1 = 4.8454e-06 sec, Time_n = 2.6364e-05 sec
|
||||
Delta t = 2.1519e-05 sec
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 5.8320e+03
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 1.197e-04 8.248e+03 1.452e-08
|
||||
1: soot_interface:Csoot-H : 2.316e-18 6.094e-05 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
1.9563e+06 -3.5935e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e+00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 1.1250e+04
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -2.792e-06 1.851e-02 7.032e-10 7.633e-10 3.800e-15 Tctrl
|
||||
Csoot-H 2.792e-06 9.815e-01 3.730e-08 3.724e-08 3.420e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
Delta_t increase due to repeated controlling species = 5.062500e+00
|
||||
calc_t: spec=0(Csoot-*) sf=1.850551e-02 pr=-2.792476e-06 dt=1.274853e-03
|
||||
|
||||
===============================Iteration 5 =================================
|
||||
Transient step with: Real Time_n-1 = 2.6364e-05 sec, Time_n = 1.3012e-03 sec
|
||||
Delta t = 1.2749e-03 sec
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 7.3573e+02
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 2.792e-06 1.040e+03 2.684e-09
|
||||
1: soot_interface:Csoot-H : -1.436e-18 -3.778e-05 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
1.9107e+06 -3.5935e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e+00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 1.4427e+03
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -1.125e-09 1.847e-02 7.018e-10 7.032e-10 7.032e-16 Tctrl
|
||||
Csoot-H 1.125e-09 9.815e-01 3.730e-08 3.730e-08 3.730e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
Delta_t increase due to repeated controlling species = 7.593750e+00
|
||||
calc_t: spec=0(Csoot-*) sf=1.846776e-02 pr=-1.125263e-09 dt=4.735873e+00
|
||||
|
||||
===============================Iteration 6 =================================
|
||||
Transient step with: Real Time_n-1 = 1.3012e-03 sec, Time_n = 4.7372e+00 sec
|
||||
Delta t = 4.7359e+00 sec
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 2.9647e-01
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 1.125e-09 4.193e-01 2.684e-09
|
||||
1: soot_interface:Csoot-H : -5.334e-20 -1.404e-06 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
1.9099e+06 -3.5935e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e-00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 5.8161e-01
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -1.204e-16 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl
|
||||
Csoot-H 1.206e-16 9.815e-01 3.730e-08 3.730e-08 3.730e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
Switching to steady solve.
|
||||
|
||||
===============================Iteration 7 =================================
|
||||
Steady Solve
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 3.1736e-08
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 1.204e-16 4.488e-08 2.684e-09
|
||||
1: soot_interface:Csoot-H : 2.647e-23 6.966e-10 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
1.9099e+06 -3.5935e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e+00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 6.1771e-08
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl
|
||||
Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-08 3.730e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
|
||||
================================== FINAL RESULT ===========================================================
|
||||
|
||||
Weighted norm of solution update = 6.1771e-08
|
||||
Weighted norm of residual update = 2.1591e-11
|
||||
|
||||
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.032e-16 8.195e-20 3.053e-11 2.684e-09 Tctrl
|
||||
Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.400e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -2.366e-03 9.990e-03
|
||||
gas:N2 0.000e+00 8.890e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -1.008e-04 9.990e-03
|
||||
gas:H2 1.283e-03 3.996e-02
|
||||
gas:OH -7.542e-05 9.990e-05
|
||||
gas:H2O 3.880e-05 3.996e-02
|
||||
gas:CO 3.843e-05 0.000e+00
|
||||
gas:O2 -9.061e-07 9.990e-04
|
||||
soot:CB-CB3 1.631e-04 1.000e+00
|
||||
soot_interface:Csoot-* -8.195e-20 1.847e-02 0
|
||||
soot_interface:Csoot-H 8.809e-20 9.815e-01 1
|
||||
|
||||
===========================================================================================================
|
||||
|
||||
Gas Temperature = 1400
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 8.69601e-05 0.00999001 -2.365628e-03
|
||||
1 N2 0.00773858 0.889011 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.69601e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.69601e-05 0.00999001 -1.007796e-04
|
||||
5 H2 0.00034784 0.03996 1.282503e-03
|
||||
6 OH 8.69601e-07 9.99001e-05 -7.542496e-05
|
||||
7 H2O 0.00034784 0.03996 3.880305e-05
|
||||
8 CO 0 0 3.843405e-05
|
||||
9 O2 8.69601e-06 0.000999001 -9.060705e-07
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1400
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 1.631252e-04
|
||||
Bulk Weight Growth Rate = 0.0019593 kg/m^2/s
|
||||
Bulk Growth Rate = 5.56619e-07 m/s
|
||||
Bulk Growth Rate = 2003.83 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0184677 -8.195044e-20
|
||||
1 Csoot-H 0.981532 -8.195044e-20
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
================================ INITIAL GUESS ========================================
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.400e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -3.111e-03 1.299e-02
|
||||
gas:N2 0.000e+00 8.860e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -1.008e-04 9.990e-03
|
||||
gas:H2 1.662e-03 3.996e-02
|
||||
gas:OH -7.542e-05 9.990e-05
|
||||
gas:H2O 3.880e-05 3.996e-02
|
||||
gas:CO 3.843e-05 0.000e+00
|
||||
gas:O2 -9.061e-07 9.990e-04
|
||||
soot:CB-CB3 1.631e-04 1.000e+00
|
||||
soot_interface:Csoot-* 1.308e-05 1.847e-02 0
|
||||
soot_interface:Csoot-H -1.308e-05 9.815e-01 1
|
||||
===========================================================================================
|
||||
|
||||
===============================Iteration 1 =================================
|
||||
Steady Solve
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 2.7005e+03
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : -1.308e-05 -3.819e+03 3.426e-09
|
||||
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
2.4316e+06 -4.6103e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e+00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 5.3218e+03
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* 1.328e-14 1.861e-02 7.071e-10 7.018e-10 7.018e-16
|
||||
Csoot-H -1.328e-14 9.814e-01 3.729e-08 3.730e-08 3.730e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
|
||||
===============================Iteration 2 =================================
|
||||
Steady Solve
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 4.0777e-06
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : -1.328e-14 -3.877e-06 3.426e-09
|
||||
1: soot_interface:Csoot-H : 1.622e-19 4.269e-06 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
2.4316e+06 -4.6103e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e-00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 8.9325e-06
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.071e-10 7.018e-16
|
||||
Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.729e-08 3.730e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
|
||||
================================== FINAL RESULT ===========================================================
|
||||
|
||||
Weighted norm of solution update = 8.9325e-06
|
||||
Weighted norm of residual update = 6.2499e-12
|
||||
|
||||
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.018e-16 3.028e-20 8.839e-12 3.426e-09
|
||||
Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.400e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -3.122e-03 1.299e-02
|
||||
gas:N2 0.000e+00 8.860e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -1.015e-04 9.990e-03
|
||||
gas:H2 1.661e-03 3.996e-02
|
||||
gas:OH -7.541e-05 9.990e-05
|
||||
gas:H2O 3.879e-05 3.996e-02
|
||||
gas:CO 3.844e-05 0.000e+00
|
||||
gas:O2 -9.129e-07 9.990e-04
|
||||
soot:CB-CB3 1.646e-04 1.000e+00
|
||||
soot_interface:Csoot-* -3.028e-20 1.861e-02 0
|
||||
soot_interface:Csoot-H 9.487e-20 9.814e-01 1
|
||||
|
||||
===========================================================================================================
|
||||
|
||||
Gas Temperature = 1400
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000113048 0.012987 -3.121840e-03
|
||||
1 N2 0.00771249 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.69601e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.69601e-05 0.00999001 -1.015380e-04
|
||||
5 H2 0.00034784 0.03996 1.661370e-03
|
||||
6 OH 8.69601e-07 9.99001e-05 -7.540863e-05
|
||||
7 H2O 0.00034784 0.03996 3.879190e-05
|
||||
8 CO 0 0 3.844250e-05
|
||||
9 O2 8.69601e-06 0.000999001 -9.128886e-07
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1400
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 1.646335e-04
|
||||
Bulk Weight Growth Rate = 0.00197741 kg/m^2/s
|
||||
Bulk Growth Rate = 5.61765e-07 m/s
|
||||
Bulk Growth Rate = 2022.35 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1400
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0186067 -3.028143e-20
|
||||
1 Csoot-H 0.981393 -3.028143e-20
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
================================ INITIAL GUESS ========================================
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.495e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -3.431e-03 1.299e-02
|
||||
gas:N2 0.000e+00 8.860e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -1.149e-04 9.990e-03
|
||||
gas:H2 2.084e-03 3.996e-02
|
||||
gas:OH -7.447e-05 9.990e-05
|
||||
gas:H2O 3.903e-05 3.996e-02
|
||||
gas:CO 3.746e-05 0.000e+00
|
||||
gas:O2 -1.015e-06 9.990e-04
|
||||
soot:CB-CB3 1.923e-04 1.000e+00
|
||||
soot_interface:Csoot-* 5.111e-04 1.861e-02 0
|
||||
soot_interface:Csoot-H -5.111e-04 9.814e-01 1
|
||||
===========================================================================================
|
||||
|
||||
===============================Iteration 1 =================================
|
||||
Steady Solve
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 9.5571e+04
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : -5.111e-04 -1.352e+05 3.781e-09
|
||||
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
2.3127e+06 -5.7552e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e+00 -1.0000e+00
|
||||
|
||||
Weighted norm of update = 2.1569e+05
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -6.424e-13 2.428e-02 9.227e-10 7.071e-10 7.071e-16
|
||||
Csoot-H 6.424e-13 9.757e-01 3.708e-08 3.729e-08 3.729e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
|
||||
===============================Iteration 2 =================================
|
||||
Steady Solve
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 2.0108e-04
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 6.424e-13 1.699e-04 3.781e-09
|
||||
1: soot_interface:Csoot-H : 8.666e-18 2.281e-04 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
2.3127e+06 -5.7552e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e+00 -1.0000e-00
|
||||
|
||||
Weighted norm of update = 1.7622e-04
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* -8.655e-19 2.428e-02 9.227e-10 9.227e-10 7.071e-16
|
||||
Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.708e-08 3.729e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
|
||||
================================== FINAL RESULT ===========================================================
|
||||
|
||||
Weighted norm of solution update = 1.7622e-04
|
||||
Weighted norm of residual update = 2.0335e-10
|
||||
|
||||
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
Csoot-* -8.655e-19 2.428e-02 9.227e-10 7.071e-16 8.655e-19 2.289e-10 3.781e-09
|
||||
Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.729e-14 6.617e-24 1.741e-10 3.800e-14
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.495e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -3.833e-03 1.299e-02
|
||||
gas:N2 0.000e+00 8.860e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -1.499e-04 9.990e-03
|
||||
gas:H2 2.065e-03 3.996e-02
|
||||
gas:OH -7.369e-05 9.990e-05
|
||||
gas:H2O 3.846e-05 3.996e-02
|
||||
gas:CO 3.788e-05 0.000e+00
|
||||
gas:O2 -1.324e-06 9.990e-04
|
||||
soot:CB-CB3 2.620e-04 1.000e+00
|
||||
soot_interface:Csoot-* -8.655e-19 2.428e-02 0
|
||||
soot_interface:Csoot-H 7.793e-19 9.757e-01 1
|
||||
|
||||
===========================================================================================================
|
||||
|
||||
Gas Temperature = 1495
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000105864 0.012987 -3.833498e-03
|
||||
1 N2 0.0072224 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.14342e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
|
||||
5 H2 0.000325737 0.03996 2.065063e-03
|
||||
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
|
||||
7 H2O 0.000325737 0.03996 3.846262e-05
|
||||
8 CO 0 0 3.787743e-05
|
||||
9 O2 8.14342e-06 0.000999001 -1.324046e-06
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1495
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 2.619849e-04
|
||||
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
|
||||
Bulk Growth Rate = 8.93949e-07 m/s
|
||||
Bulk Growth Rate = 3218.22 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 -8.654559e-19
|
||||
1 Csoot-H 0.975719 -8.654559e-19
|
||||
Sum of coverages = 1
|
||||
|
||||
================================ SOLVESP CALL SETUP ========================================
|
||||
|
||||
SOLVESP Called to calculate steady state residual
|
||||
from a good initial guess
|
||||
Bulk Phases have fixed compositions
|
||||
Damping is ON
|
||||
Reltol = 1.000e-06, Abstol = 1.000e-20
|
||||
|
||||
================================ INITIAL GUESS ========================================
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.495e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -3.833e-03 1.299e-02
|
||||
gas:N2 0.000e+00 8.860e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -1.499e-04 9.990e-03
|
||||
gas:H2 2.065e-03 3.996e-02
|
||||
gas:OH -7.369e-05 9.990e-05
|
||||
gas:H2O 3.846e-05 3.996e-02
|
||||
gas:CO 3.788e-05 0.000e+00
|
||||
gas:O2 -1.324e-06 9.990e-04
|
||||
soot:CB-CB3 2.620e-04 1.000e+00
|
||||
soot_interface:Csoot-* -8.655e-19 2.428e-02 0
|
||||
soot_interface:Csoot-H 7.793e-19 9.757e-01 1
|
||||
===========================================================================================
|
||||
|
||||
===============================Iteration 1 =================================
|
||||
Steady Solve
|
||||
Printout of residual and jacobian
|
||||
Residual: weighted norm = 1.4792e-10
|
||||
Index Species_Name Residual Resid/wtRes wtRes
|
||||
0: soot_interface:Csoot-* : 8.928e-19 2.092e-10 4.268e-09
|
||||
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
|
||||
Jacobian:
|
||||
Row 0:Csoot-* :
|
||||
2.3127e+06 -5.7552e+04
|
||||
Row 1:Csoot-H :
|
||||
-1.0000e-00 -1.0000e-00
|
||||
|
||||
Weighted norm of update = 2.8875e-10
|
||||
Name Prod_Rate XMol Conc Conc_Old wtConc
|
||||
--------------------------------------------------------------------------------------
|
||||
Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-10 9.227e-16
|
||||
Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-08 3.708e-14
|
||||
--------------------------------------------------------------------------------------
|
||||
|
||||
================================== FINAL RESULT ===========================================================
|
||||
|
||||
Weighted norm of solution update = 2.8875e-10
|
||||
Weighted norm of residual update = 1.2324e-10
|
||||
|
||||
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-16 -2.965e-20 -6.947e-12 4.268e-09
|
||||
Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-14 6.617e-24 1.741e-10 3.800e-14
|
||||
------------------------------------------------------------------------------------------------------------
|
||||
|
||||
IntefaceKinetics Object # 0
|
||||
|
||||
Number of Phases = 3
|
||||
Temperature = 1.495e+03 Kelvin
|
||||
Pressure = 1.01e+05 Pa
|
||||
|
||||
Phase:SpecName Prod_Rate MoleFraction kindexSP
|
||||
-----------------------------------------------------------------
|
||||
gas:H -3.833e-03 1.299e-02
|
||||
gas:N2 0.000e+00 8.860e-01
|
||||
gas:CH3 0.000e+00 0.000e+00
|
||||
gas:CH4 0.000e+00 9.990e-03
|
||||
gas:C2H2 -1.499e-04 9.990e-03
|
||||
gas:H2 2.065e-03 3.996e-02
|
||||
gas:OH -7.369e-05 9.990e-05
|
||||
gas:H2O 3.846e-05 3.996e-02
|
||||
gas:CO 3.788e-05 0.000e+00
|
||||
gas:O2 -1.324e-06 9.990e-04
|
||||
soot:CB-CB3 2.620e-04 1.000e+00
|
||||
soot_interface:Csoot-* 2.965e-20 2.428e-02 0
|
||||
soot_interface:Csoot-H -5.218e-19 9.757e-01 1
|
||||
|
||||
===========================================================================================================
|
||||
|
||||
Gas Temperature = 1495
|
||||
Gas Pressure = 101325
|
||||
Gas Phase: gas (0)
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 H 0.000105864 0.012987 -3.833498e-03
|
||||
1 N2 0.0072224 0.886014 0.000000e+00
|
||||
2 CH3 0 0 0.000000e+00
|
||||
3 CH4 8.14342e-05 0.00999001 0.000000e+00
|
||||
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
|
||||
5 H2 0.000325737 0.03996 2.065063e-03
|
||||
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
|
||||
7 H2O 0.000325737 0.03996 3.846262e-05
|
||||
8 CO 0 0 3.787743e-05
|
||||
9 O2 8.14342e-06 0.000999001 -1.324046e-06
|
||||
Sum of gas mole fractions= 1
|
||||
|
||||
Bulk Phase: soot (10)
|
||||
Bulk Temperature = 1495
|
||||
Bulk Pressure = 101325
|
||||
Name Conc MoleF SrcRate
|
||||
(kmol/m^3) (kmol/m^2/s)
|
||||
0 CB-CB3 293.065 1 2.619849e-04
|
||||
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
|
||||
Bulk Growth Rate = 8.93949e-07 m/s
|
||||
Bulk Growth Rate = 3218.22 microns / hour
|
||||
Density of bulk phase = 3520 kg / m^3
|
||||
= 3.52 gm / cm^3
|
||||
Sum of bulk mole fractions= 1
|
||||
|
||||
Surface Phase: soot_interface (11)
|
||||
Surface Temperature = 1495
|
||||
Surface Pressure = 101325
|
||||
Name Coverage SrcRate
|
||||
0 Csoot-* 0.0242812 2.964615e-20
|
||||
1 Csoot-H 0.975719 2.964615e-20
|
||||
Sum of coverages = 1
|
||||
Loading…
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Reference in a new issue