diff --git a/test_problems/surfSolverTest/.cvsignore b/test_problems/surfSolverTest/.cvsignore new file mode 100644 index 000000000..d82c900f0 --- /dev/null +++ b/test_problems/surfSolverTest/.cvsignore @@ -0,0 +1,11 @@ +Makefile +csvCode.txt +t2ctml.log +diff_test.txt +diff_test2.txt +output.txt +output2.txt +surfaceSolver +surfaceSolver2 +ct2ctml.log + diff --git a/test_problems/surfSolverTest/Makefile.in b/test_problems/surfSolverTest/Makefile.in new file mode 100644 index 000000000..da8cb5436 --- /dev/null +++ b/test_problems/surfSolverTest/Makefile.in @@ -0,0 +1,138 @@ +#!/bin/sh + +############################################################################ +# +# Makefile to compile and link a C++ application to +# Cantera. +# +############################################################################# + +# addition to suffixes +.SUFFIXES : .d + +# the name of the executable program to be created +PROG_NAME = surfaceSolver + +# the object files to be linked together. List those generated from Fortran +# and from C/C++ separately +OBJS = surfaceSolver.o + +# Location of the current build. Will assume that tests are run +# in the source directory tree location +src_dir_tree = 0 + +# additional flags to be passed to the linker. If your program +# requires other external libraries, put them here +LINK_OPTIONS = @EXTRA_LINK@ + +############################################################################# + +# Check to see whether we are in the msvc++ environment +os_is_win = @OS_IS_WIN@ + +# Fortran libraries +FORT_LIBS = @FLIBS@ + +# the C++ compiler +CXX = @CXX@ + +# C++ compile flags +ifeq ($(src_dir_tree), 1) +CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@ +else +CXX_FLAGS = @CXXFLAGS@ +endif + +# Ending C++ linking libraries +LCXX_END_LIBS = @LCXX_END_LIBS@ + +# the directory where the Cantera libraries are located +CANTERA_LIBDIR=@buildlib@ + +CANTERA_LIB_DEP=$(CANTERA_LIBDIR)/libctbase.a \ + $(CANTERA_LIBDIR)/libcvode.a \ + $(CANTERA_LIBDIR)/libctnumerics.a \ + $(CANTERA_LIBDIR)/libthermo.a \ + $(CANTERA_LIBDIR)/libtransport.a \ + $(CANTERA_LIBDIR)/libkinetics.a \ + $(CANTERA_LIBDIR)/libequil.a \ + $(CANTERA_LIBDIR)/libzeroD.a \ + $(CANTERA_LIBDIR)/liboneD.a + +# required Cantera libraries +CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx + +# the directory where Cantera include files may be found. +ifeq ($(src_dir_tree), 1) +CANTERA_INCDIR=../../Cantera/src +else +CANTERA_INCDIR=@ctroot@/build/include/cantera +endif + +# flags passed to the C++ compiler/linker for the linking step +LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@ + +# How to compile C++ source files to object files +.@CXX_EXT@.@OBJ_EXT@: Interface.h + $(CXX) -c $< -I$(CANTERA_INCDIR) @CXX_INCLUDES@ $(CXX_FLAGS) + +# How to compile the dependency file +.cpp.d: + @CXX_DEPENDS@ -I$(CANTERA_INCDIR) $(CXX_FLAGS) $*.cpp > $*.d + +# List of dependency files to be created +DEPENDS=$(OBJS:.o=.d) surfaceSolver2.d + +# Program Name +PROGRAM = $(PROG_NAME)$(EXE_EXT) + +# all rule makes a single program +all: $(PROGRAM) surfaceSolver2 + +# Rule to make the program +$(PROGRAM): $(OBJS) $(CANTERA_LIB_DEP) + $(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \ + $(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \ + $(LCXX_END_LIBS) + +surfaceSolver2: surfaceSolver2.o $(CANTERA_LIB_DEP) + $(CXX) -o surfaceSolver2 surfaceSolver2.o $(LCXX_FLAGS) $(LINK_OPTIONS) \ + $(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \ + $(LCXX_END_LIBS) + +# Add an additional target for stability: +$(OBJS): $(CANTERA_LIBDIR)/libctbase.a $(CANTERA_LIBDIR)/libthermo.a + + +# depends target +depends: + $(RM) *.d .depends + @MAKE@ .depends + +.depends: $(DEPENDS) + cat *.d > .depends + +# Do the test -> For the windows vc++ environment, we have to skip checking on +# whether the program is uptodate, because we don't utilize make +# in that environment to build programs. +test: +ifeq ($(os_is_win), 1) +else + @ @MAKE@ -s $(PROGRAM) +endif + @ ./runtest + @ ./runtest2 + +# clean target -> clean up +clean: + $(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends surfaceSolver2 *.o + ../../bin/rm_cvsignore + (if test -d SunWS_cache ; then \ + $(RM) -rf SunWS_cache ; \ + fi ) + +ifeq ($(wildcard .depends), .depends) +include .depends +endif + + diff --git a/test_problems/surfSolverTest/haca2.cti b/test_problems/surfSolverTest/haca2.cti new file mode 100644 index 000000000..1a81035e5 --- /dev/null +++ b/test_problems/surfSolverTest/haca2.cti @@ -0,0 +1,99 @@ + +# +# HACA Mechanism - very rough prototype +# Reference: +# (1) M. Frenklach, H. Wang, +# "Detailed Mechanism and Modeling of Soot Particle Formation" +# in Soot Formation in Combustion: Mechanisms and Models" +# J. Bockhorn Ed., Springer Verlag, Heidelberg (1994). +# +# +# HKM Notes -> The elements in the element arrays all have to be equal and +# in the same order. This is a limitation of cads. + +units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol') + +#------------- the gas ------------------------------------- + +ideal_gas(name = 'gas', + elements = 'O H C N Ar', + species = 'gri30: H N2 CH3 CH4 C2H2 H2 OH H2O CO O2', + initial_state = state(temperature = 1400.0, + pressure = OneAtm, + mole_fractions = 'H:0.01, N2:0.8899, H2:0.04, CH4:0.01 C2H2:0.01 \ + OH:0.0001 H2O:0.04 O2:0.001')) + + +#------------- bulk soot ------------------------------------- +# Taken from Bensen's book. +# However, entropy is negative; this is not correct. +# Group contribution approach needs to be modified. Bensen has a +# negative value for S here, because the group contribution is usually +# lumped in with other groups which have positive S contributions. +# However, for the current mechanism, bulk thermodynamics doesn't +# matter since all reactions involving bulk growth or etching +# are irreversible. +# +stoichiometric_solid(name = 'soot', + elements = 'O H C N Ar', + density = (3.52, 'g/cm3'), + species = 'CB-CB3') + +species(name = 'CB-CB3', + atoms = 'C:1', + thermo = const_cp(t0 = (1000., 'K'), + h0 = (9.22, 'kcal/mol') , + s0 = (-3.02, 'cal/mol/K'), + cp0 = (5.95, 'cal/mol/K') )) + +#------------- the diamond surface ------------------------------------- +# +# Site density taken from Frenklach/Wang p. 179. +# +ideal_interface(name = 'soot_interface', + elements = 'O H C N Ar ', + species = 'Csoot-* Csoot-H', + reactions = 'all', + phases = 'gas soot', + site_density = (3.8E-9, 'mol/cm2'), + initial_state = state(temperature= 1000.0, + coverages = 'Csoot-*:0.1, Csoot-H:0.9')) + +# HKM -> Note, thermo from the following source: +# 'S. J. Harris and D. G. Goodwin, 'Growth on +# the reconstructed diamond (100) surface, 'J. Phys. Chem. vo. 97, +# 23-28 (1993). reactions a - t are taken directly from Table II, +# with thermochemistry from Table IV. +# -> Thermo needs to be reviewed, as deltaG for reactions are +# very important. +# +species(name = 'Csoot-*', + atoms = 'H:0 C:1', + thermo = const_cp(t0 = (1000., 'K'), + h0 = (51.7, 'kcal/mol'), + s0 = (19.5, 'cal/mol/K'), + cp0 = (8.41, 'cal/mol/K') )) + +species(name = 'Csoot-H', + atoms = 'H:1 C:1', + thermo = const_cp(t0 = (1000., 'K'), + h0 = (11.4, 'kcal/mol'), + s0 = (21.0, 'cal/mol/K'), + cp0 = (8.41, 'cal/mol/K')) ) +# +# Forward rate constant taken from Frenklach/Wang: +surface_reaction( 'Csoot-H + H => Csoot-* + H2', [4.17E13, 0.0, 13.0]) +surface_reaction( 'Csoot-* + H2 => Csoot-H + H', [3.9E12, 0.0, 11.0]) + +surface_reaction( 'Csoot-H + OH => Csoot-* + H2O', [1.0E10, 0.734, 1.43]) +surface_reaction( 'Csoot-* + H2O => Csoot-H + OH', [3.68E8, 1.139, 17.1]) + +surface_reaction( 'Csoot-* + H => Csoot-H', [2.0E13, 0.0, 0.0]) + +surface_reaction( 'Csoot-* + C2H2 => Csoot-H + H + 2 CB-CB3', [8.0E7, 1.56, 3.8]) + +surface_reaction( 'Csoot-* + O2 + 2 CB-CB3 => Csoot-* + 2 CO', [2.2E12, 0.00, 7.5]) + +#surface_reaction( 'OH + Csoot-H + CB-CB3 => Csoot-* + CO + H2', [3.01577E10, 0.5, 0.0]) +surface_reaction( 'OH + Csoot-H + CB-CB3 => Csoot-* + CO + H2', stick(0.13, 0.0, 0.0)) + diff --git a/test_problems/surfSolverTest/haca2.xml b/test_problems/surfSolverTest/haca2.xml new file mode 100644 index 000000000..87ef7f17e --- /dev/null +++ b/test_problems/surfSolverTest/haca2.xml @@ -0,0 +1,203 @@ + + + + + + + O H C N Ar + H N2 CH3 CH4 C2H2 H2 OH H2O CO O2 + + 1400.0 + 101325.0 + H:0.01, N2:0.8899, H2:0.04, CH4:0.01 C2H2:0.01 OH:0.0001 H2O:0.04 O2:0.001 + + + + + + + + + O H C N Ar + CB-CB3 + + 3.52 + + + + + + + + O H C N Ar + Csoot-* Csoot-H + + + 1000.0 + Csoot-*:0.1, Csoot-H:0.9 + + + 3.8000000000000001e-09 + + + + gas soot + + + + + + + + C:1 + + + 1000.0 + 9.2200000000000006 + -3.02 + 5.9500000000000002 + + + + + + + H:0 C:1 + + + 1000.0 + 51.700000000000003 + 19.5 + 8.4100000000000001 + + + + + + + H:1 C:1 + + + 1000.0 + 11.4 + 21.0 + 8.4100000000000001 + + + + + + + + + Csoot-H + H =] Csoot-* + H2 + + + 4.170000E+10 + 0.0 + 13.000000 + + + Csoot-H:1.0 H:1 + H2:1 Csoot-*:1.0 + + + + + Csoot-* + H2 =] Csoot-H + H + + + 3.900000E+09 + 0.0 + 11.000000 + + + H2:1 Csoot-*:1.0 + Csoot-H:1.0 H:1 + + + + + Csoot-H + OH =] Csoot-* + H2O + + + 1.000000E+07 + 0.73399999999999999 + 1.430000 + + + Csoot-H:1.0 OH:1 + Csoot-*:1.0 H2O:1 + + + + + Csoot-* + H2O =] Csoot-H + OH + + + 3.680000E+05 + 1.139 + 17.100000 + + + Csoot-*:1.0 H2O:1 + Csoot-H:1.0 OH:1 + + + + + Csoot-* + H =] Csoot-H + + + 2.000000E+10 + 0.0 + 0.000000 + + + H:1 Csoot-*:1.0 + Csoot-H:1.0 + + + + + Csoot-* + C2H2 =] Csoot-H + H + 2 CB-CB3 + + + 8.000000E+04 + 1.5600000000000001 + 3.800000 + + + Csoot-*:1.0 C2H2:1 + Csoot-H:1.0 H:1 CB-CB3:2.0 + + + + + Csoot-* + O2 + 2 CB-CB3 =] Csoot-* + 2 CO + + + 2.200000E+09 + 0.0 + 7.500000 + + + CB-CB3:2.0 Csoot-*:1.0 O2:1 + Csoot-*:1.0 CO:2.0 + + + + + OH + Csoot-H + CB-CB3 =] Csoot-* + CO + H2 + + + 1.300000E-01 + 0.0 + 0.000000 + + + Csoot-H:1 CB-CB3:1 OH:1.0 + H2:1 Csoot-*:1.0 CO:1 + + + diff --git a/test_problems/surfSolverTest/runtest b/test_problems/surfSolverTest/runtest new file mode 100755 index 000000000..3d77a1e71 --- /dev/null +++ b/test_problems/surfSolverTest/runtest @@ -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 $tname test" + echo "FAILED" > csvCode.txt + temp_success="0" +fi + + diff --git a/test_problems/surfSolverTest/runtest2 b/test_problems/surfSolverTest/runtest2 new file mode 100755 index 000000000..cff409b21 --- /dev/null +++ b/test_problems/surfSolverTest/runtest2 @@ -0,0 +1,33 @@ +#!/bin/sh +# +# +temp_success="1" +/bin/rm -f output2.txt diff_test2.txt +tname="surfaceSolver2" +# +################################################################# +# +################################################################# +CANTERA_DATA=${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 $tname test" + echo "FAILED" > csvCode.txt + temp_success="0" +fi + + diff --git a/test_problems/surfSolverTest/runtest2_d3 b/test_problems/surfSolverTest/runtest2_d3 new file mode 100755 index 000000000..a429c7e81 --- /dev/null +++ b/test_problems/surfSolverTest/runtest2_d3 @@ -0,0 +1,33 @@ +#!/bin/sh +# +# +temp_success="1" +/bin/rm -f output2.txt diff_test2.txt +tname="surfaceSolver2" +# +################################################################# +# +################################################################# +CANTERA_DATA=${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 $tname d3 test" + echo "FAILED" > csvCode.txt + temp_success="0" +fi + + diff --git a/test_problems/surfSolverTest/runtest_d3 b/test_problems/surfSolverTest/runtest_d3 new file mode 100755 index 000000000..d2bb4a489 --- /dev/null +++ b/test_problems/surfSolverTest/runtest_d3 @@ -0,0 +1,34 @@ +#!/bin/sh +# +# + +temp_success="1" +/bin/rm -f output.txt diff_test.txt +tname="surfaceSolver" + +################################################################# +# +################################################################# +CANTERA_DATA=${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 + + diff --git a/test_problems/surfSolverTest/surfaceSolver.cpp b/test_problems/surfSolverTest/surfaceSolver.cpp new file mode 100644 index 000000000..a8e985ed1 --- /dev/null +++ b/test_problems/surfSolverTest/surfaceSolver.cpp @@ -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 +#include +#include + +#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(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 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; +} +/***********************************************************/ diff --git a/test_problems/surfSolverTest/surfaceSolver2.cpp b/test_problems/surfSolverTest/surfaceSolver2.cpp new file mode 100644 index 000000000..c2d711a73 --- /dev/null +++ b/test_problems/surfSolverTest/surfaceSolver2.cpp @@ -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 +#include +#include + +#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(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 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 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 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; +} +/***********************************************************/ diff --git a/test_problems/surfSolverTest/surfaceSolver2_blessed.out b/test_problems/surfSolverTest/surfaceSolver2_blessed.out new file mode 100644 index 000000000..b7eaec50b --- /dev/null +++ b/test_problems/surfSolverTest/surfaceSolver2_blessed.out @@ -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 diff --git a/test_problems/surfSolverTest/surfaceSolver2_blessed3.out b/test_problems/surfSolverTest/surfaceSolver2_blessed3.out new file mode 100644 index 000000000..717426d68 --- /dev/null +++ b/test_problems/surfSolverTest/surfaceSolver2_blessed3.out @@ -0,0 +1,1000 @@ +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 + +================================ 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 +=========================================================================================== + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H 6.029e-03 9.000e-01 3 +=========================================================================================== +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 + 2: soot_interface:Csoot-* : 6.029e-03 4.153e+05 1.452e-08 + 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 3.4963e+06 -3.5935e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 3.4963e+06 -3.5935e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + Csoot-* -2.708e-03 5.509e-02 2.093e-09 3.800e-09 3.800e-15 + 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 + 2: soot_interface:Csoot-* : 2.708e-03 1.865e+05 1.452e-08 + 3: soot_interface:Csoot-H : 1.321e-17 3.476e-04 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 2.7722e+06 -3.5935e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e-00 -1.0000e-00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 2.7722e+06 -3.5935e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + Csoot-* -8.315e-04 2.971e-02 1.129e-09 2.093e-09 3.800e-15 + 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 + 2: soot_interface:Csoot-* : 8.315e-04 5.728e+04 1.452e-08 + 3: soot_interface:Csoot-H : 1.823e-17 4.797e-04 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 2.2372e+06 -3.5935e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 2.2372e+06 -3.5935e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + Csoot-* -1.197e-04 2.009e-02 7.633e-10 1.129e-09 3.800e-15 + 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 + 2: soot_interface:Csoot-* : 1.197e-04 8.248e+03 1.452e-08 + 3: soot_interface:Csoot-H : 2.316e-18 6.094e-05 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 1.9563e+06 -3.5935e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 1.9563e+06 -3.5935e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + Csoot-* -2.792e-06 1.851e-02 7.032e-10 7.633e-10 3.800e-15 + 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 + 2: soot_interface:Csoot-* : 2.792e-06 1.040e+03 2.684e-09 + 3: soot_interface:Csoot-H : -1.436e-18 -3.778e-05 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 1.9107e+06 -3.5935e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 1.9107e+06 -3.5935e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + Csoot-* -1.125e-09 1.847e-02 7.018e-10 7.032e-10 7.032e-16 + 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 + 2: soot_interface:Csoot-* : 1.125e-09 4.193e-01 2.684e-09 + 3: soot_interface:Csoot-H : -5.334e-20 -1.404e-06 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 1.9099e+06 -3.5935e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 1.9099e+06 -3.5935e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + Csoot-* -1.204e-16 1.847e-02 7.018e-10 7.018e-10 7.032e-16 + 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 + 2: soot_interface:Csoot-* : 1.204e-16 4.488e-08 2.684e-09 + 3: soot_interface:Csoot-H : 2.647e-23 6.966e-10 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 1.9099e+06 -3.5935e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 1.9099e+06 -3.5935e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.018e-10 7.032e-16 + 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 +Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.032e-16 8.195e-20 3.053e-11 2.684e-09 +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 + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H 8.809e-20 9.815e-01 3 + +=========================================================================================================== + +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 + +================================ 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 +=========================================================================================== + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H -1.308e-05 9.815e-01 3 +=========================================================================================== + +===============================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 + 2: soot_interface:Csoot-* : -1.308e-05 -3.819e+03 3.426e-09 + 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 2.4316e+06 -4.6103e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 2.4316e+06 -4.6103e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + 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 + 2: soot_interface:Csoot-* : -1.328e-14 -3.877e-06 3.426e-09 + 3: soot_interface:Csoot-H : 1.622e-19 4.269e-06 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 2.4316e+06 -4.6103e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 2.4316e+06 -4.6103e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + 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 +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 + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H 9.487e-20 9.814e-01 3 + +=========================================================================================================== + +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 + +================================ 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 +=========================================================================================== + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H -5.111e-04 9.814e-01 3 +=========================================================================================== + +===============================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 + 2: soot_interface:Csoot-* : -5.111e-04 -1.352e+05 3.781e-09 + 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 2.3127e+06 -5.7552e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 2.3127e+06 -5.7552e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + 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 + 2: soot_interface:Csoot-* : 6.424e-13 1.699e-04 3.781e-09 + 3: soot_interface:Csoot-H : 8.666e-18 2.281e-04 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 2.3127e+06 -5.7552e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e+00 -1.0000e-00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 2.3127e+06 -5.7552e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + 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 +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 + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H 7.793e-19 9.757e-01 3 + +=========================================================================================================== + +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 + +================================ 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 +=========================================================================================== + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H 7.793e-19 9.757e-01 3 +=========================================================================================== + +===============================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 + 2: soot_interface:Csoot-* : 8.928e-19 2.092e-10 4.268e-09 + 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 + Jacobian: + Row 0:Csoot-* : + 2.3127e+06 -5.7552e+04 0.0000e+00 0.0000e+00 + Row 1:Csoot-H : + -1.0000e-00 -1.0000e-00 0.0000e+00 0.0000e+00 + Row 2:Csoot-* : + 0.0000e+00 0.0000e+00 2.3127e+06 -5.7552e+04 + Row 3:Csoot-H : + 0.0000e+00 0.0000e+00 -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 + 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 +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 + + IntefaceKinetics Object # 1 + + 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 2 + soot_interface:Csoot-H -5.218e-19 9.757e-01 3 + +=========================================================================================================== + +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 diff --git a/test_problems/surfSolverTest/surfaceSolver_blessed.out b/test_problems/surfSolverTest/surfaceSolver_blessed.out new file mode 100644 index 000000000..b36855d8b --- /dev/null +++ b/test_problems/surfSolverTest/surfaceSolver_blessed.out @@ -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 diff --git a/test_problems/surfSolverTest/surfaceSolver_blessed3.out b/test_problems/surfSolverTest/surfaceSolver_blessed3.out new file mode 100644 index 000000000..04e651327 --- /dev/null +++ b/test_problems/surfSolverTest/surfaceSolver_blessed3.out @@ -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