From c5dee4adae991f8d553af1b621f575e3afb1b45e Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Thu, 13 Sep 2007 15:12:45 +0000 Subject: [PATCH] Added 2 new tests associated with NASA9 polynomial capability. --- test_problems/Makefile.in | 7 + test_problems/NASA9poly_test/.cvsignore | 7 + test_problems/NASA9poly_test/Makefile.in | 138 + .../NASA9poly_test/NASA9poly_test.cpp | 81 + test_problems/NASA9poly_test/gasNASA9.xml | 6245 +++++++++++++++++ .../NASA9poly_test/output_blessed.txt | 6 + test_problems/NASA9poly_test/runtest | 34 + test_problems/nasa9_reader/.cvsignore | 10 + test_problems/nasa9_reader/Makefile.in | 16 + test_problems/nasa9_reader/runtest.in | 41 + test_problems/nasa9_reader/sample.inp | 10 + test_problems/nasa9_reader/sample.xml | 96 + test_problems/nasa9_reader/sampleData.inp | 35 + test_problems/nasa9_reader/sample_blessed.cti | 70 + 14 files changed, 6796 insertions(+) create mode 100644 test_problems/NASA9poly_test/.cvsignore create mode 100644 test_problems/NASA9poly_test/Makefile.in create mode 100644 test_problems/NASA9poly_test/NASA9poly_test.cpp create mode 100644 test_problems/NASA9poly_test/gasNASA9.xml create mode 100644 test_problems/NASA9poly_test/output_blessed.txt create mode 100755 test_problems/NASA9poly_test/runtest create mode 100644 test_problems/nasa9_reader/.cvsignore create mode 100644 test_problems/nasa9_reader/Makefile.in create mode 100755 test_problems/nasa9_reader/runtest.in create mode 100644 test_problems/nasa9_reader/sample.inp create mode 100644 test_problems/nasa9_reader/sample.xml create mode 100644 test_problems/nasa9_reader/sampleData.inp create mode 100644 test_problems/nasa9_reader/sample_blessed.cti diff --git a/test_problems/Makefile.in b/test_problems/Makefile.in index 8c7b63232..80183f390 100644 --- a/test_problems/Makefile.in +++ b/test_problems/Makefile.in @@ -34,6 +34,7 @@ ifeq ($(test_python),2) endif ifeq ($(test_ck),1) cd ck2cti_test; @MAKE@ all + cd nasa9_reader; @MAKE@ all endif ifeq ($(test_cathermo),1) cd cathermo; @MAKE@ all @@ -47,6 +48,7 @@ test: @ cd diamondSurf; @MAKE@ -s test @ cd diamondSurf_dupl; @MAKE@ -s test @ cd surfSolverTest; @MAKE@ -s test + @ cd NASA9poly_test; @MAKE@ -s test @ cd ChemEquil_gri_matrix; @MAKE@ -s test @ cd ChemEquil_gri_pairs; @MAKE@ -s test @ cd ChemEquil_ionizedGas; @MAKE@ -s test @@ -58,6 +60,7 @@ ifeq ($(test_cathermo),1) endif ifeq ($(test_ck),1) @ cd ck2cti_test; @MAKE@ -s test + @ cd nasa9_reader; @MAKE@ -s test endif ifeq ($(test_python),1) cd min_python; @MAKE@ -s test @@ -79,6 +82,7 @@ clean: cd diamondSurf; $(RM) .depends ; @MAKE@ clean cd diamondSurf_dupl; $(RM) .depends ; @MAKE@ clean cd surfSolverTest; $(RM) .depends ; @MAKE@ clean + cd NASA9poly_test; $(RM) .depends ; @MAKE@ clean cd ChemEquil_gri_matrix; $(RM) .depends ; @MAKE@ clean cd ChemEquil_gri_pairs; $(RM) .depends ; @MAKE@ clean cd ChemEquil_ionizedGas; $(RM) .depends ; @MAKE@ clean @@ -87,6 +91,7 @@ clean: cd multiGasTransport; $(RM) .depends ; @MAKE@ clean cd pureFluidTest; $(RM) .depends ; @MAKE@ clean cd ck2cti_test; $(RM) .depends ; @MAKE@ clean + cd nasa9_reader; $(RM) .depends ; @MAKE@ clean cd min_python; @MAKE@ clean cd python; @MAKE@ clean cd cathermo; @MAKE@ clean @@ -99,6 +104,7 @@ depends: cd diamondSurf; @MAKE@ depends cd diamondSurf_dupl; @MAKE@ depends cd surfSolverTest; @MAKE@ depends + cd NASA9poly_test; @MAKE@ depends cd ChemEquil_gri_matrix; @MAKE@ depends cd ChemEquil_gri_pairs; @MAKE@ depends cd ChemEquil_ionizedGas; @MAKE@ depends @@ -110,6 +116,7 @@ ifeq ($(test_cathermo),1) endif ifeq ($(test_ck),1) cd ck2cti_test; @MAKE@ depends + cd nasa9_reader; @MAKE@ depends endif ifeq ($(test_python),1) cd min_python; @MAKE@ depends diff --git a/test_problems/NASA9poly_test/.cvsignore b/test_problems/NASA9poly_test/.cvsignore new file mode 100644 index 000000000..c38d6816b --- /dev/null +++ b/test_problems/NASA9poly_test/.cvsignore @@ -0,0 +1,7 @@ +csvCode.txt +Makefile +NASA9poly_test +diff_test.out +output.txt +outputa.txt +transport_log.xml diff --git a/test_problems/NASA9poly_test/Makefile.in b/test_problems/NASA9poly_test/Makefile.in new file mode 100644 index 000000000..7fbed7fae --- /dev/null +++ b/test_problems/NASA9poly_test/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 = NASA9poly_test + +# the object files to be linked together. List those generated from Fortran +# and from C/C++ separately +OBJS = NASA9poly_test.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@ + +# required Cantera libraries +CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx + +# Cantera library Dependencies +CANTERA_LIB_DEPS = $(CANTERA_LIBDIR)/liboneD.a \ + $(CANTERA_LIBDIR)/libzeroD.a \ + $(CANTERA_LIBDIR)/libkinetics.a \ + $(CANTERA_LIBDIR)/libtransport.a \ + $(CANTERA_LIBDIR)/libthermo.a \ + $(CANTERA_LIBDIR)/libctnumerics.a \ + $(CANTERA_LIBDIR)/libcvode.a \ + $(CANTERA_LIBDIR)/libctbase.a \ + $(CANTERA_LIBDIR)/libctlapack.a \ + $(CANTERA_LIBDIR)/libctblas.a \ + $(CANTERA_LIBDIR)/libctmath.a \ + $(CANTERA_LIBDIR)/libtpx.a \ + $(CANTERA_LIBDIR)/libconverters.a + + +# the directory where Cantera include files may be found. +ifeq ($(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) + +# Program Name +PROGRAM = $(PROG_NAME)$(EXE_EXT) + +# all rule makes a single program +all: $(PROGRAM) + +# Rule to make the program +$(PROGRAM): $(OBJS) $(CANTERA_LIB_DEPS) + $(CXX) -o $(PROGRAM) $(OBJS) $(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 + +# clean target -> clean up +clean: + $(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends + ../../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/NASA9poly_test/NASA9poly_test.cpp b/test_problems/NASA9poly_test/NASA9poly_test.cpp new file mode 100644 index 000000000..372861ee7 --- /dev/null +++ b/test_problems/NASA9poly_test/NASA9poly_test.cpp @@ -0,0 +1,81 @@ +/** + * @file NASA9poly_test + * test problem for NASA 9 coefficient formulation + */ + + + + +#include +#include +#include +#include +#include + +using namespace std; + + +#define MAX(x,y) (( (x) > (y) ) ? (x) : (y)) + +/*****************************************************************/ +/*****************************************************************/ + +#include "Cantera.h" +#include "transport.h" +#include "IdealGasMix.h" + +#include "kernel/TransportFactory.h" + +using namespace Cantera; + +void printDbl(double val) { + if (fabs(val) < 5.0E-17) { + cout << " nil"; + } else { + cout << val; + } +} + +int main(int argc, char** argv) { + + try { + + + IdealGasMix g("gasNASA9.xml", "gri30_mix"); + int nsp = g.nSpecies(); + double pres = 1.0E5; + vector_fp Xset(nsp, 0.0); + Xset[0] = 0.5 ; + Xset[1] = 0.5; + + + g.setState_TPX(1500.0, pres, DATA_PTR(Xset)); + + + vector_fp cp_R(nsp, 0.0); + g.getCp_R(DATA_PTR(cp_R)); + + printf("Comparisons of H2 calculated via several equivalent classes:\n"); + printf("1500 K and 1 atm:\n"); + printf(" NasaThermo Nasa9 Nasa9_4reg \n"); + printf(" cp/R: %11.6g %11.6g %11.6g\n", cp_R[0], cp_R[1], cp_R[2]); + + vector_fp H_RT(nsp, 0.0); + g.getEnthalpy_RT(DATA_PTR(H_RT)); + + printf(" H/RT: %11.6g %11.6g %11.6g\n", H_RT[0], H_RT[1], H_RT[2]); + + + vector_fp S_R(nsp, 0.0); + g.getEntropy_R(DATA_PTR(S_R)); + printf(" S/R: %11.6g %11.6g %11.6g\n", S_R[0], S_R[1], S_R[2]); + + + } + catch (CanteraError) { + showErrors(cout); + } + + return 0; +} +/***********************************************************/ diff --git a/test_problems/NASA9poly_test/gasNASA9.xml b/test_problems/NASA9poly_test/gasNASA9.xml new file mode 100644 index 000000000..9988144c7 --- /dev/null +++ b/test_problems/NASA9poly_test/gasNASA9.xml @@ -0,0 +1,6245 @@ + + + + + + + O H C N Ar + + H2 H2_NASA9 H2_NASA9_4REG H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO + + + + 300.0 + 101325.0 + + + + + + + + + + + + H:2 + TPIS78 + + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 + + + + + linear + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 + + + + + + H:2 + Fictional - made up + + + + 0.0, 0.0, 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + + 0.0, 0.0, 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 + + + + + linear + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 + + + + + + + H:2 + Fictional - made up + + + + 0.0, 0.0, 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + + 0.0, 0.0, 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + + 0.0, 0.0, 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 + + + + + 0.0, 0.0, 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 + + + + + linear + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 + + + + + + H:1 + L 7/88 + + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 + + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 + + + + atom + 145.000 + 2.050 + 0.000 + 0.000 + 0.000 + + + + + + O:1 + L 1/90 + + + + 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, + 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 + + + + 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, + 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 + + + + atom + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 + + + + + + O:2 + TPIS89 + + + + 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, + 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 + + + + 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, + -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 + + + + linear + 107.400 + 3.460 + 0.000 + 1.600 + 3.800 + + + + + + H:1 O:1 + RUS 78 + + + + 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, + 1.364114700E-12, 3.615080560E+03, -1.039254580E-01 + + + + 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, + 1.174123760E-14, 3.858657000E+03, 4.476696100E+00 + + + + linear + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 + + + + + + H:2 O:1 + L 8/89 + + + + 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, + 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 + + + + 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, + 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 + + + + nonlinear + 572.400 + 2.600 + 1.840 + 0.000 + 4.000 + + + + + + H:1 O:2 + L 5/89 + + + + 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, + 9.292251240E-12, 2.948080400E+02, 3.716662450E+00 + + + + 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, + -1.079085350E-14, 1.118567130E+02, 3.785102150E+00 + + + + nonlinear + 107.400 + 3.460 + 0.000 + 0.000 + 1.000 + + + + + + H:2 O:2 + L 7/88 + + + + 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, + 8.624543630E-12, -1.770258210E+04, 3.435050740E+00 + + + + 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, + -2.879083050E-14, -1.786178770E+04, 2.916156620E+00 + + + + nonlinear + 107.400 + 3.460 + 0.000 + 0.000 + 3.800 + + + + + + C:1 + L11/88 + + + + 2.554239550E+00, -3.215377240E-04, 7.337922450E-07, -7.322348890E-10, + 2.665214460E-13, 8.544388320E+04, 4.531308480E+00 + + + + 2.492668880E+00, 4.798892840E-05, -7.243350200E-08, 3.742910290E-11, + -4.872778930E-15, 8.545129530E+04, 4.801503730E+00 + + + + atom + 71.400 + 3.300 + 0.000 + 0.000 + 0.000 + + + + + + H:1 C:1 + TPIS79 + + + + 3.489816650E+00, 3.238355410E-04, -1.688990650E-06, 3.162173270E-09, + -1.406090670E-12, 7.079729340E+04, 2.084011080E+00 + + + + 2.878464730E+00, 9.709136810E-04, 1.444456550E-07, -1.306878490E-10, + 1.760793830E-14, 7.101243640E+04, 5.484979990E+00 + + + + linear + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 + + + + + + H:2 C:1 + L S/93 + + + + 3.762678670E+00, 9.688721430E-04, 2.794898410E-06, -3.850911530E-09, + 1.687417190E-12, 4.600404010E+04, 1.562531850E+00 + + + + 2.874101130E+00, 3.656392920E-03, -1.408945970E-06, 2.601795490E-10, + -1.877275670E-14, 4.626360400E+04, 6.171193240E+00 + + + + linear + 144.000 + 3.800 + 0.000 + 0.000 + 0.000 + + + + + + H:2 C:1 + L S/93 + + + + 4.198604110E+00, -2.366614190E-03, 8.232962200E-06, -6.688159810E-09, + 1.943147370E-12, 5.049681630E+04, -7.691189670E-01 + + + + 2.292038420E+00, 4.655886370E-03, -2.011919470E-06, 4.179060000E-10, + -3.397163650E-14, 5.092599970E+04, 8.626501690E+00 + + + + linear + 144.000 + 3.800 + 0.000 + 0.000 + 0.000 + + + + + + H:3 C:1 + L11/89 + + + + 3.673590400E+00, 2.010951750E-03, 5.730218560E-06, -6.871174250E-09, + 2.543857340E-12, 1.644499880E+04, 1.604564330E+00 + + + + 2.285717720E+00, 7.239900370E-03, -2.987143480E-06, 5.956846440E-10, + -4.671543940E-14, 1.677558430E+04, 8.480071790E+00 + + + + linear + 144.000 + 3.800 + 0.000 + 0.000 + 0.000 + + + + + + H:4 C:1 + L 8/88 + + + + 5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08, + 1.666939560E-11, -1.024664760E+04, -4.641303760E+00 + + + + 7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09, + -1.018152300E-13, -9.468344590E+03, 1.843731800E+01 + + + + nonlinear + 141.400 + 3.750 + 0.000 + 2.600 + 13.000 + + + + + + C:1 O:1 + TPIS79 + + + + 3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10, + -9.044244990E-13, -1.434408600E+04, 3.508409280E+00 + + + + 2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10, + -2.036477160E-14, -1.415187240E+04, 7.818687720E+00 + + + + linear + 98.100 + 3.650 + 0.000 + 1.950 + 1.800 + + + + + + C:1 O:2 + L 7/88 + + + + 2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09, + -1.436995480E-13, -4.837196970E+04, 9.901052220E+00 + + + + 3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10, + -4.720841640E-14, -4.875916600E+04, 2.271638060E+00 + + + + linear + 244.000 + 3.760 + 0.000 + 2.650 + 2.100 + + + + + + H:1 C:1 O:1 + L12/89 + + + + 4.221185840E+00, -3.243925320E-03, 1.377994460E-05, -1.331440930E-08, + 4.337688650E-12, 3.839564960E+03, 3.394372430E+00 + + + + 2.772174380E+00, 4.956955260E-03, -2.484456130E-06, 5.891617780E-10, + -5.335087110E-14, 4.011918150E+03, 9.798344920E+00 + + + + nonlinear + 498.000 + 3.590 + 0.000 + 0.000 + 0.000 + + + + + + H:2 C:1 O:1 + L 8/88 + + + + 4.793723150E+00, -9.908333690E-03, 3.732200080E-05, -3.792852610E-08, + 1.317726520E-11, -1.430895670E+04, 6.028129000E-01 + + + + 1.760690080E+00, 9.200000820E-03, -4.422588130E-06, 1.006412120E-09, + -8.838556400E-14, -1.399583230E+04, 1.365632300E+01 + + + + nonlinear + 498.000 + 3.590 + 0.000 + 0.000 + 2.000 + + + + + + H:3 C:1 O:1 + GUNL93 + + + + 3.863889180E+00, 5.596723040E-03, 5.932717910E-06, -1.045320120E-08, + 4.369672780E-12, -3.193913670E+03, 5.473022430E+00 + + + + 3.692665690E+00, 8.645767970E-03, -3.751011200E-06, 7.872346360E-10, + -6.485542010E-14, -3.242506270E+03, 5.810432150E+00 + + + + nonlinear + 417.000 + 3.690 + 1.700 + 0.000 + 2.000 + + + + + + H:3 C:1 O:1 + 121686 + + + + 2.106204000E+00, 7.216595000E-03, 5.338472000E-06, -7.377636000E-09, + 2.075610000E-12, 9.786011000E+02, 1.315217700E+01 + + + + 3.770799000E+00, 7.871497000E-03, -2.656384000E-06, 3.944431000E-10, + -2.112616000E-14, 1.278325200E+02, 2.929575000E+00 + + + + nonlinear + 417.000 + 3.690 + 1.700 + 0.000 + 2.000 + + + + + + H:4 C:1 O:1 + L 8/88 + + + + 5.715395820E+00, -1.523091290E-02, 6.524411550E-05, -7.108068890E-08, + 2.613526980E-11, -2.564276560E+04, -1.504098230E+00 + + + + 1.789707910E+00, 1.409382920E-02, -6.365008350E-06, 1.381710850E-09, + -1.170602200E-13, -2.537487470E+04, 1.450236230E+01 + + + + nonlinear + 481.800 + 3.630 + 0.000 + 0.000 + 1.000 + + + + + + H:1 C:2 + L 1/91 + + + + 2.889657330E+00, 1.340996110E-02, -2.847695010E-05, 2.947910450E-08, + -1.093315110E-11, 6.683939320E+04, 6.222964380E+00 + + + + 3.167806520E+00, 4.752219020E-03, -1.837870770E-06, 3.041902520E-10, + -1.772327700E-14, 6.712106500E+04, 6.635894750E+00 + + + + linear + 209.000 + 4.100 + 0.000 + 0.000 + 2.500 + + + + + + H:2 C:2 + L 1/91 + + + + 8.086810940E-01, 2.336156290E-02, -3.551718150E-05, 2.801524370E-08, + -8.500729740E-12, 2.642898070E+04, 1.393970510E+01 + + + + 4.147569640E+00, 5.961666640E-03, -2.372948520E-06, 4.674121710E-10, + -3.612352130E-14, 2.593599920E+04, -1.230281210E+00 + + + + linear + 209.000 + 4.100 + 0.000 + 0.000 + 2.500 + + + + + + H:3 C:2 + L 2/92 + + + + 3.212466450E+00, 1.514791620E-03, 2.592094120E-05, -3.576578470E-08, + 1.471508730E-11, 3.485984680E+04, 8.510540250E+00 + + + + 3.016724000E+00, 1.033022920E-02, -4.680823490E-06, 1.017632880E-09, + -8.626070410E-14, 3.461287390E+04, 7.787323780E+00 + + + + nonlinear + 209.000 + 4.100 + 0.000 + 0.000 + 1.000 + + + + + + H:4 C:2 + L 1/91 + + + + 3.959201480E+00, -7.570522470E-03, 5.709902920E-05, -6.915887530E-08, + 2.698843730E-11, 5.089775930E+03, 4.097330960E+00 + + + + 2.036111160E+00, 1.464541510E-02, -6.710779150E-06, 1.472229230E-09, + -1.257060610E-13, 4.939886140E+03, 1.030536930E+01 + + + + nonlinear + 280.800 + 3.970 + 0.000 + 0.000 + 1.500 + + + + + + H:5 C:2 + L12/92 + + + + 4.306465680E+00, -4.186588920E-03, 4.971428070E-05, -5.991266060E-08, + 2.305090040E-11, 1.284162650E+04, 4.707209240E+00 + + + + 1.954656420E+00, 1.739727220E-02, -7.982066680E-06, 1.752176890E-09, + -1.496415760E-13, 1.285752000E+04, 1.346243430E+01 + + + + nonlinear + 252.300 + 4.300 + 0.000 + 0.000 + 1.500 + + + + + + H:6 C:2 + L 8/88 + + + + 4.291424920E+00, -5.501542700E-03, 5.994382880E-05, -7.084662850E-08, + 2.686857710E-11, -1.152220550E+04, 2.666823160E+00 + + + + 1.071881500E+00, 2.168526770E-02, -1.002560670E-05, 2.214120010E-09, + -1.900028900E-13, -1.142639320E+04, 1.511561070E+01 + + + + nonlinear + 252.300 + 4.300 + 0.000 + 0.000 + 1.500 + + + + + + H:1 C:2 O:1 + SRIC91 + + + + 2.251721400E+00, 1.765502100E-02, -2.372910100E-05, 1.727575900E-08, + -5.066481100E-12, 2.005944900E+04, 1.249041700E+01 + + + + 5.628205800E+00, 4.085340100E-03, -1.593454700E-06, 2.862605200E-10, + -1.940783200E-14, 1.932721500E+04, -3.930259500E+00 + + + + nonlinear + 150.000 + 2.500 + 0.000 + 0.000 + 1.000 + + + + + + H:2 C:2 O:1 + L 5/90 + + + + 2.135836300E+00, 1.811887210E-02, -1.739474740E-05, 9.343975680E-09, + -2.014576150E-12, -7.042918040E+03, 1.221564800E+01 + + + + 4.511297320E+00, 9.003597450E-03, -4.169396350E-06, 9.233458820E-10, + -7.948382010E-14, -7.551053110E+03, 6.322472050E-01 + + + + nonlinear + 436.000 + 3.970 + 0.000 + 0.000 + 2.000 + + + + + + H:2 C:2 O:1 + SRI91 + + + + 1.242373300E+00, 3.107220100E-02, -5.086686400E-05, 4.313713100E-08, + -1.401459400E-11, 8.031614300E+03, 1.387431900E+01 + + + + 5.923829100E+00, 6.792360000E-03, -2.565856400E-06, 4.498784100E-10, + -2.994010100E-14, 7.264626000E+03, -7.601774200E+00 + + + + nonlinear + 436.000 + 3.970 + 0.000 + 0.000 + 2.000 + + + + + + N:1 + L 6/88 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 5.610463700E+04, 4.193908700E+00 + + + + 2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11, + -2.036098200E-15, 5.613377300E+04, 4.649609600E+00 + + + + atom + 71.400 + 3.300 + 0.000 + 0.000 + 0.000 + + + + + + H:1 N:1 + And94 + + + + 3.492908500E+00, 3.117919800E-04, -1.489048400E-06, 2.481644200E-09, + -1.035696700E-12, 4.188062900E+04, 1.848327800E+00 + + + + 2.783692800E+00, 1.329843000E-03, -4.247804700E-07, 7.834850100E-11, + -5.504447000E-15, 4.212084800E+04, 5.740779900E+00 + + + + linear + 80.000 + 2.650 + 0.000 + 0.000 + 4.000 + + + + + + H:2 N:1 + And89 + + + + 4.204002900E+00, -2.106138500E-03, 7.106834800E-06, -5.611519700E-09, + 1.644071700E-12, 2.188591000E+04, -1.418424800E-01 + + + + 2.834742100E+00, 3.207308200E-03, -9.339080400E-07, 1.370295300E-10, + -7.920614400E-15, 2.217195700E+04, 6.520416300E+00 + + + + nonlinear + 80.000 + 2.650 + 0.000 + 2.260 + 4.000 + + + + + + H:3 N:1 + J 6/77 + + + + 4.286027400E+00, -4.660523000E-03, 2.171851300E-05, -2.280888700E-08, + 8.263804600E-12, -6.741728500E+03, -6.253727700E-01 + + + + 2.634452100E+00, 5.666256000E-03, -1.727867600E-06, 2.386716100E-10, + -1.257878600E-14, -6.544695800E+03, 6.566292800E+00 + + + + nonlinear + 481.000 + 2.920 + 1.470 + 0.000 + 10.000 + + + + + + H:1 N:2 + T07/93 + + + + 4.344692700E+00, -4.849707200E-03, 2.005945900E-05, -2.172646400E-08, + 7.946953900E-12, 2.879197300E+04, 2.977941000E+00 + + + + 3.766754400E+00, 2.891508200E-03, -1.041662000E-06, 1.684259400E-10, + -1.009189600E-14, 2.865069700E+04, 4.470506700E+00 + + + + nonlinear + 71.400 + 3.800 + 0.000 + 0.000 + 1.000 + + + + + + O:1 N:1 + RUS 78 + + + + 4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09, + 2.803577000E-12, 9.844623000E+03, 2.280846400E+00 + + + + 3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11, + -4.033609900E-15, 9.920974600E+03, 6.369302700E+00 + + + + linear + 97.530 + 3.620 + 0.000 + 1.760 + 4.000 + + + + + + O:2 N:1 + L 7/88 + + + + 3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08, + 7.835056400E-12, 2.896617900E+03, 6.311991700E+00 + + + + 4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10, + -1.051089500E-14, 2.316498300E+03, -1.174169500E-01 + + + + nonlinear + 200.000 + 3.500 + 0.000 + 0.000 + 1.000 + + + + + + O:1 N:2 + L 7/88 + + + + 2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09, + -2.930718200E-12, 8.741774400E+03, 1.075799200E+01 + + + + 4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10, + -9.775230300E-15, 8.073404800E+03, -2.201720700E+00 + + + + linear + 232.400 + 3.830 + 0.000 + 0.000 + 1.000 + + + + + + H:1 O:1 N:1 + And93 + + + + 4.533491600E+00, -5.669617100E-03, 1.847320700E-05, -1.713709400E-08, + 5.545457300E-12, 1.154829700E+04, 1.749841700E+00 + + + + 2.979250900E+00, 3.494405900E-03, -7.854977800E-07, 5.747959400E-11, + -1.933591600E-16, 1.175058200E+04, 8.606372800E+00 + + + + nonlinear + 116.700 + 3.490 + 0.000 + 0.000 + 1.000 + + + + + + C:1 N:1 + HBH92 + + + + 3.612935100E+00, -9.555132700E-04, 2.144297700E-06, -3.151632300E-10, + -4.643035600E-13, 5.170834000E+04, 3.980499500E+00 + + + + 3.745980500E+00, 4.345077500E-05, 2.970598400E-07, -6.865180600E-11, + 4.413417300E-15, 5.153618800E+04, 2.786760100E+00 + + + + linear + 75.000 + 3.860 + 0.000 + 0.000 + 1.000 + + + + + + H:1 C:1 N:1 + GRI/98 + + + + 2.258988600E+00, 1.005117000E-02, -1.335176300E-05, 1.009234900E-08, + -3.008902800E-12, 1.471263300E+04, 8.916441900E+00 + + + + 3.802239200E+00, 3.146422800E-03, -1.063218500E-06, 1.661975700E-10, + -9.799757000E-15, 1.440729200E+04, 1.575460100E+00 + + + + linear + 569.000 + 3.630 + 0.000 + 0.000 + 1.000 + + + + + + H:2 C:1 N:1 + 41687 + + + + 2.851661000E+00, 5.695233100E-03, 1.071140000E-06, -1.622612000E-09, + -2.351108100E-13, 2.863782000E+04, 8.992751100E+00 + + + + 5.209703000E+00, 2.969291100E-03, -2.855589100E-07, -1.635550000E-10, + 3.043258900E-14, 2.767710900E+04, -4.444478000E+00 + + + + linear + 569.000 + 3.630 + 0.000 + 0.000 + 1.000 + + + + + + H:1 C:1 N:2 + SRI/94 + + + + 2.524319400E+00, 1.596061900E-02, -1.881635400E-05, 1.212554000E-08, + -3.235737800E-12, 5.426198400E+04, 1.167587000E+01 + + + + 5.894636200E+00, 3.989595900E-03, -1.598238000E-06, 2.924939500E-10, + -2.009468600E-14, 5.345294100E+04, -5.103050200E+00 + + + + nonlinear + 150.000 + 2.500 + 0.000 + 0.000 + 1.000 + + + + + + H:1 C:1 O:1 N:1 + BDEA94 + + + + 2.647279890E+00, 1.275053420E-02, -1.047942360E-05, 4.414328360E-09, + -7.575214660E-13, 1.929902520E+04, 1.073329720E+01 + + + + 6.598604560E+00, 3.027786260E-03, -1.077043460E-06, 1.716665280E-10, + -1.014393910E-14, 1.796613390E+04, -1.033065990E+01 + + + + nonlinear + 232.400 + 3.830 + 0.000 + 0.000 + 1.000 + + + + + + H:1 C:1 O:1 N:1 + BDEA94 + + + + 3.786049520E+00, 6.886679220E-03, -3.214878640E-06, 5.171957670E-10, + 1.193607880E-14, -2.826984000E+03, 5.632921620E+00 + + + + 5.897848850E+00, 3.167893930E-03, -1.118010640E-06, 1.772431440E-10, + -1.043391770E-14, -3.706533310E+03, -6.181678250E+00 + + + + nonlinear + 232.400 + 3.830 + 0.000 + 0.000 + 1.000 + + + + + + H:1 C:1 O:1 N:1 + BDEA94 + + + + 3.630963170E+00, 7.302823570E-03, -2.280500030E-06, -6.612712980E-10, + 3.622357520E-13, -1.558736360E+04, 6.194577270E+00 + + + + 6.223951340E+00, 3.178640040E-03, -1.093787550E-06, 1.707351630E-10, + -9.950219550E-15, -1.665993440E+04, -8.382247410E+00 + + + + nonlinear + 232.400 + 3.830 + 0.000 + 0.000 + 1.000 + + + + + + C:1 O:1 N:1 + EA 93 + + + + 2.826930800E+00, 8.805168800E-03, -8.386613400E-06, 4.801696400E-09, + -1.331359500E-12, 1.468247700E+04, 9.550464600E+00 + + + + 5.152184500E+00, 2.305176100E-03, -8.803315300E-07, 1.478909800E-10, + -9.097799600E-15, 1.400412300E+04, -2.544266000E+00 + + + + linear + 232.400 + 3.830 + 0.000 + 0.000 + 1.000 + + + + + + N:2 + 121286 + + + + 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, + -2.444854000E-12, -1.020899900E+03, 3.950372000E+00 + + + + 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, + -6.753351000E-15, -9.227977000E+02, 5.980528000E+00 + + + + linear + 97.530 + 3.620 + 0.000 + 1.760 + 4.000 + + + + + + Ar:1 + 120186 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + atom + 136.500 + 3.330 + 0.000 + 0.000 + 0.000 + + + + + + H:7 C:3 + L 9/84 + + + + 1.051551800E+00, 2.599198000E-02, 2.380054000E-06, -1.960956900E-08, + 9.373247000E-12, 1.063186300E+04, 2.112255900E+01 + + + + 7.702698700E+00, 1.604420300E-02, -5.283322000E-06, 7.629859000E-10, + -3.939228400E-14, 8.298433600E+03, -1.548018000E+01 + + + + nonlinear + 266.800 + 4.980 + 0.000 + 0.000 + 1.000 + + + + + + H:8 C:3 + L 4/85 + + + + 9.335538100E-01, 2.642457900E-02, 6.105972700E-06, -2.197749900E-08, + 9.514925300E-12, -1.395852000E+04, 1.920169100E+01 + + + + 7.534136800E+00, 1.887223900E-02, -6.271849100E-06, 9.147564900E-10, + -4.783806900E-14, -1.646751600E+04, -1.789234900E+01 + + + + nonlinear + 266.800 + 4.980 + 0.000 + 0.000 + 1.000 + + + + + + H:3 C:2 O:1 + SAND86 + + + + 3.409062000E+00, 1.073857400E-02, 1.891492000E-06, -7.158583000E-09, + 2.867385000E-12, 1.521476600E+03, 9.558290000E+00 + + + + 5.975670000E+00, 8.130591000E-03, -2.743624000E-06, 4.070304000E-10, + -2.176017000E-14, 4.903218000E+02, -5.045251000E+00 + + + + nonlinear + 436.000 + 3.970 + 0.000 + 0.000 + 2.000 + + + + + + H:4 C:2 O:1 + L 8/88 + + + + 4.729459500E+00, -3.193285800E-03, 4.753492100E-05, -5.745861100E-08, + 2.193111200E-11, -2.157287800E+04, 4.103015900E+00 + + + + 5.404110800E+00, 1.172305900E-02, -4.226313700E-06, 6.837245100E-10, + -4.098486300E-14, -2.259312200E+04, -3.480791700E+00 + + + + nonlinear + 436.000 + 3.970 + 0.000 + 0.000 + 2.000 + + + + + + + + 2 O + M [=] O2 + M + + + 1.200000E+11 + -1 + 0.000000 + + AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 + + O:2 + O2:1 + + + + + O + H + M [=] OH + M + + + 5.000000E+11 + -1 + 0.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + H:1 O:1 + OH:1 + + + + + O + H2 [=] H + OH + + + 3.870000E+01 + 2.7000000000000002 + 6260.000000 + + + H2:1 O:1 + H:1 OH:1 + + + + + O + HO2 [=] OH + O2 + + + 2.000000E+10 + 0 + 0.000000 + + + HO2:1 O:1 + O2:1 OH:1 + + + + + O + H2O2 [=] OH + HO2 + + + 9.630000E+03 + 2 + 4000.000000 + + + H2O2:1 O:1 + HO2:1 OH:1 + + + + + O + CH [=] H + CO + + + 5.700000E+10 + 0 + 0.000000 + + + CH:1 O:1 + H:1 CO:1 + + + + + O + CH2 [=] H + HCO + + + 8.000000E+10 + 0 + 0.000000 + + + CH2:1 O:1 + H:1 HCO:1 + + + + + O + CH2(S) [=] H2 + CO + + + 1.500000E+10 + 0 + 0.000000 + + + CH2(S):1 O:1 + H2:1 CO:1 + + + + + O + CH2(S) [=] H + HCO + + + 1.500000E+10 + 0 + 0.000000 + + + CH2(S):1 O:1 + H:1 HCO:1 + + + + + O + CH3 [=] H + CH2O + + + 5.060000E+10 + 0 + 0.000000 + + + CH3:1 O:1 + CH2O:1 H:1 + + + + + O + CH4 [=] OH + CH3 + + + 1.020000E+06 + 1.5 + 8600.000000 + + + CH4:1 O:1 + CH3:1 OH:1 + + + + + O + CO (+ M) [=] CO2 (+ M) + + + 1.800000E+07 + 0 + 2385.000000 + + + 6.020000E+08 + 0 + 3000.000000 + + AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 + + + CO:1 O:1 + CO2:1 + + + + + O + HCO [=] OH + CO + + + 3.000000E+10 + 0 + 0.000000 + + + HCO:1 O:1 + CO:1 OH:1 + + + + + O + HCO [=] H + CO2 + + + 3.000000E+10 + 0 + 0.000000 + + + HCO:1 O:1 + H:1 CO2:1 + + + + + O + CH2O [=] OH + HCO + + + 3.900000E+10 + 0 + 3540.000000 + + + CH2O:1 O:1 + HCO:1 OH:1 + + + + + O + CH2OH [=] OH + CH2O + + + 1.000000E+10 + 0 + 0.000000 + + + CH2OH:1 O:1 + CH2O:1 OH:1 + + + + + O + CH3O [=] OH + CH2O + + + 1.000000E+10 + 0 + 0.000000 + + + CH3O:1 O:1 + CH2O:1 OH:1 + + + + + O + CH3OH [=] OH + CH2OH + + + 3.880000E+02 + 2.5 + 3100.000000 + + + CH3OH:1 O:1 + CH2OH:1 OH:1 + + + + + O + CH3OH [=] OH + CH3O + + + 1.300000E+02 + 2.5 + 5000.000000 + + + CH3OH:1 O:1 + CH3O:1 OH:1 + + + + + O + C2H [=] CH + CO + + + 5.000000E+10 + 0 + 0.000000 + + + C2H:1 O:1 + CH:1 CO:1 + + + + + O + C2H2 [=] H + HCCO + + + 1.350000E+04 + 2 + 1900.000000 + + + C2H2:1 O:1 + H:1 HCCO:1 + + + + + O + C2H2 [=] OH + C2H + + + 4.600000E+16 + -1.4099999999999999 + 28950.000000 + + + C2H2:1 O:1 + C2H:1 OH:1 + + + + + O + C2H2 [=] CO + CH2 + + + 6.940000E+03 + 2 + 1900.000000 + + + C2H2:1 O:1 + CH2:1 CO:1 + + + + + O + C2H3 [=] H + CH2CO + + + 3.000000E+10 + 0 + 0.000000 + + + C2H3:1 O:1 + H:1 CH2CO:1 + + + + + O + C2H4 [=] CH3 + HCO + + + 1.250000E+04 + 1.8300000000000001 + 220.000000 + + + C2H4:1 O:1 + CH3:1 HCO:1 + + + + + O + C2H5 [=] CH3 + CH2O + + + 2.240000E+10 + 0 + 0.000000 + + + C2H5:1 O:1 + CH2O:1 CH3:1 + + + + + O + C2H6 [=] OH + C2H5 + + + 8.980000E+04 + 1.9199999999999999 + 5690.000000 + + + C2H6:1 O:1 + C2H5:1 OH:1 + + + + + O + HCCO [=] H + 2 CO + + + 1.000000E+11 + 0 + 0.000000 + + + HCCO:1 O:1 + H:1 CO:2 + + + + + O + CH2CO [=] OH + HCCO + + + 1.000000E+10 + 0 + 8000.000000 + + + CH2CO:1 O:1 + HCCO:1 OH:1 + + + + + O + CH2CO [=] CH2 + CO2 + + + 1.750000E+09 + 0 + 1350.000000 + + + CH2CO:1 O:1 + CH2:1 CO2:1 + + + + + O2 + CO [=] O + CO2 + + + 2.500000E+09 + 0 + 47800.000000 + + + CO:1 O2:1 + CO2:1 O:1 + + + + + O2 + CH2O [=] HO2 + HCO + + + 1.000000E+11 + 0 + 40000.000000 + + + CH2O:1 O2:1 + HO2:1 HCO:1 + + + + + H + O2 + M [=] HO2 + M + + + 2.800000E+12 + -0.85999999999999999 + 0.000000 + + AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 + + H:1 O2:1 + HO2:1 + + + + + H + 2 O2 [=] HO2 + O2 + + + 2.080000E+13 + -1.24 + 0.000000 + + + H:1 O2:2 + HO2:1 O2:1 + + + + + H + O2 + H2O [=] HO2 + H2O + + + 1.126000E+13 + -0.76000000000000001 + 0.000000 + + + H:1 H2O:1 O2:1 + H2O:1 HO2:1 + + + + + H + O2 + N2 [=] HO2 + N2 + + + 2.600000E+13 + -1.24 + 0.000000 + + + H:1 N2:1 O2:1 + N2:1 HO2:1 + + + + + H + O2 + AR [=] HO2 + AR + + + 7.000000E+11 + -0.80000000000000004 + 0.000000 + + + H:1 AR:1 O2:1 + AR:1 HO2:1 + + + + + H + O2 [=] O + OH + + + 2.650000E+13 + -0.67069999999999996 + 17041.000000 + + + H:1 O2:1 + O:1 OH:1 + + + + + 2 H + M [=] H2 + M + + + 1.000000E+12 + -1 + 0.000000 + + AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 + + H:2 + H2:1 + + + + + 2 H + H2 [=] 2 H2 + + + 9.000000E+10 + -0.59999999999999998 + 0.000000 + + + H2:1 H:2 + H2:2 + + + + + 2 H + H2O [=] H2 + H2O + + + 6.000000E+13 + -1.25 + 0.000000 + + + H:2 H2O:1 + H2:1 H2O:1 + + + + + 2 H + CO2 [=] H2 + CO2 + + + 5.500000E+14 + -2 + 0.000000 + + + H:2 CO2:1 + H2:1 CO2:1 + + + + + H + OH + M [=] H2O + M + + + 2.200000E+16 + -2 + 0.000000 + + AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 + + H:1 OH:1 + H2O:1 + + + + + H + HO2 [=] O + H2O + + + 3.970000E+09 + 0 + 671.000000 + + + H:1 HO2:1 + H2O:1 O:1 + + + + + H + HO2 [=] O2 + H2 + + + 4.480000E+10 + 0 + 1068.000000 + + + H:1 HO2:1 + H2:1 O2:1 + + + + + H + HO2 [=] 2 OH + + + 8.400000E+10 + 0 + 635.000000 + + + H:1 HO2:1 + OH:2 + + + + + H + H2O2 [=] HO2 + H2 + + + 1.210000E+04 + 2 + 5200.000000 + + + H:1 H2O2:1 + H2:1 HO2:1 + + + + + H + H2O2 [=] OH + H2O + + + 1.000000E+10 + 0 + 3600.000000 + + + H:1 H2O2:1 + H2O:1 OH:1 + + + + + H + CH [=] C + H2 + + + 1.650000E+11 + 0 + 0.000000 + + + H:1 CH:1 + H2:1 C:1 + + + + + H + CH2 (+ M) [=] CH3 (+ M) + + + 6.000000E+11 + 0 + 0.000000 + + + 1.040000E+20 + -2.7599999999999998 + 1600.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.562 91 5836 8552 + + H:1 CH2:1 + CH3:1 + + + + + H + CH2(S) [=] CH + H2 + + + 3.000000E+10 + 0 + 0.000000 + + + H:1 CH2(S):1 + H2:1 CH:1 + + + + + H + CH3 (+ M) [=] CH4 (+ M) + + + 1.390000E+13 + -0.53400000000000003 + 536.000000 + + + 2.620000E+27 + -4.7599999999999998 + 2440.000000 + + AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 + 0.783 74 2941 6964 + + H:1 CH3:1 + CH4:1 + + + + + H + CH4 [=] CH3 + H2 + + + 6.600000E+05 + 1.6200000000000001 + 10840.000000 + + + H:1 CH4:1 + H2:1 CH3:1 + + + + + H + HCO (+ M) [=] CH2O (+ M) + + + 1.090000E+09 + 0.47999999999999998 + -260.000000 + + + 2.470000E+18 + -2.5699999999999998 + 425.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.7824 271 2755 6570 + + H:1 HCO:1 + CH2O:1 + + + + + H + HCO [=] H2 + CO + + + 7.340000E+10 + 0 + 0.000000 + + + H:1 HCO:1 + H2:1 CO:1 + + + + + H + CH2O (+ M) [=] CH2OH (+ M) + + + 5.400000E+08 + 0.45400000000000001 + 3600.000000 + + + 1.270000E+26 + -4.8200000000000003 + 6530.000000 + + C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.7187 103 1291 4160 + + CH2O:1 H:1 + CH2OH:1 + + + + + H + CH2O (+ M) [=] CH3O (+ M) + + + 5.400000E+08 + 0.45400000000000001 + 2600.000000 + + + 2.200000E+24 + -4.7999999999999998 + 5560.000000 + + C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.758 94 1555 4200 + + CH2O:1 H:1 + CH3O:1 + + + + + H + CH2O [=] HCO + H2 + + + 5.740000E+04 + 1.8999999999999999 + 2742.000000 + + + CH2O:1 H:1 + H2:1 HCO:1 + + + + + H + CH2OH (+ M) [=] CH3OH (+ M) + + + 1.055000E+09 + 0.5 + 86.000000 + + + 4.360000E+25 + -4.6500000000000004 + 5080.000000 + + C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.6 100 90000 10000 + + H:1 CH2OH:1 + CH3OH:1 + + + + + H + CH2OH [=] H2 + CH2O + + + 2.000000E+10 + 0 + 0.000000 + + + H:1 CH2OH:1 + H2:1 CH2O:1 + + + + + H + CH2OH [=] OH + CH3 + + + 1.650000E+08 + 0.65000000000000002 + -284.000000 + + + H:1 CH2OH:1 + CH3:1 OH:1 + + + + + H + CH2OH [=] CH2(S) + H2O + + + 3.280000E+10 + -0.089999999999999997 + 610.000000 + + + H:1 CH2OH:1 + CH2(S):1 H2O:1 + + + + + H + CH3O (+ M) [=] CH3OH (+ M) + + + 2.430000E+09 + 0.51500000000000001 + 50.000000 + + + 4.660000E+35 + -7.4400000000000004 + 14080.000000 + + C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.7 100 90000 10000 + + H:1 CH3O:1 + CH3OH:1 + + + + + H + CH3O [=] H + CH2OH + + + 4.150000E+04 + 1.6299999999999999 + 1924.000000 + + + H:1 CH3O:1 + H:1 CH2OH:1 + + + + + H + CH3O [=] H2 + CH2O + + + 2.000000E+10 + 0 + 0.000000 + + + H:1 CH3O:1 + H2:1 CH2O:1 + + + + + H + CH3O [=] OH + CH3 + + + 1.500000E+09 + 0.5 + -110.000000 + + + H:1 CH3O:1 + CH3:1 OH:1 + + + + + H + CH3O [=] CH2(S) + H2O + + + 2.620000E+11 + -0.23000000000000001 + 1070.000000 + + + H:1 CH3O:1 + CH2(S):1 H2O:1 + + + + + H + CH3OH [=] CH2OH + H2 + + + 1.700000E+04 + 2.1000000000000001 + 4870.000000 + + + CH3OH:1 H:1 + H2:1 CH2OH:1 + + + + + H + CH3OH [=] CH3O + H2 + + + 4.200000E+03 + 2.1000000000000001 + 4870.000000 + + + CH3OH:1 H:1 + H2:1 CH3O:1 + + + + + H + C2H (+ M) [=] C2H2 (+ M) + + + 1.000000E+14 + -1 + 0.000000 + + + 3.750000E+27 + -4.7999999999999998 + 1900.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.6464 132 1315 5566 + + H:1 C2H:1 + C2H2:1 + + + + + H + C2H2 (+ M) [=] C2H3 (+ M) + + + 5.600000E+09 + 0 + 2400.000000 + + + 3.800000E+34 + -7.2699999999999996 + 7220.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.7507 98.5 1302 4167 + + H:1 C2H2:1 + C2H3:1 + + + + + H + C2H3 (+ M) [=] C2H4 (+ M) + + + 6.080000E+09 + 0.27000000000000002 + 280.000000 + + + 1.400000E+24 + -3.8599999999999999 + 3320.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.782 207.5 2663 6095 + + H:1 C2H3:1 + C2H4:1 + + + + + H + C2H3 [=] H2 + C2H2 + + + 3.000000E+10 + 0 + 0.000000 + + + H:1 C2H3:1 + H2:1 C2H2:1 + + + + + H + C2H4 (+ M) [=] C2H5 (+ M) + + + 5.400000E+08 + 0.45400000000000001 + 1820.000000 + + + 6.000000E+35 + -7.6200000000000001 + 6970.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.9753 210 984 4374 + + H:1 C2H4:1 + C2H5:1 + + + + + H + C2H4 [=] C2H3 + H2 + + + 1.325000E+03 + 2.5299999999999998 + 12240.000000 + + + H:1 C2H4:1 + H2:1 C2H3:1 + + + + + H + C2H5 (+ M) [=] C2H6 (+ M) + + + 5.210000E+14 + -0.98999999999999999 + 1580.000000 + + + 1.990000E+35 + -7.0800000000000001 + 6685.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.8422 125 2219 6882 + + H:1 C2H5:1 + C2H6:1 + + + + + H + C2H5 [=] H2 + C2H4 + + + 2.000000E+09 + 0 + 0.000000 + + + H:1 C2H5:1 + H2:1 C2H4:1 + + + + + H + C2H6 [=] C2H5 + H2 + + + 1.150000E+05 + 1.8999999999999999 + 7530.000000 + + + H:1 C2H6:1 + H2:1 C2H5:1 + + + + + H + HCCO [=] CH2(S) + CO + + + 1.000000E+11 + 0 + 0.000000 + + + H:1 HCCO:1 + CH2(S):1 CO:1 + + + + + H + CH2CO [=] HCCO + H2 + + + 5.000000E+10 + 0 + 8000.000000 + + + H:1 CH2CO:1 + H2:1 HCCO:1 + + + + + H + CH2CO [=] CH3 + CO + + + 1.130000E+10 + 0 + 3428.000000 + + + H:1 CH2CO:1 + CH3:1 CO:1 + + + + + H + HCCOH [=] H + CH2CO + + + 1.000000E+10 + 0 + 0.000000 + + + H:1 HCCOH:1 + H:1 CH2CO:1 + + + + + H2 + CO (+ M) [=] CH2O (+ M) + + + 4.300000E+04 + 1.5 + 79600.000000 + + + 5.070000E+21 + -3.4199999999999999 + 84350.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.932 197 1540 10300 + + H2:1 CO:1 + CH2O:1 + + + + + OH + H2 [=] H + H2O + + + 2.160000E+05 + 1.51 + 3430.000000 + + + H2:1 OH:1 + H:1 H2O:1 + + + + + 2 OH (+ M) [=] H2O2 (+ M) + + + 7.400000E+10 + -0.37 + 0.000000 + + + 2.300000E+12 + -0.90000000000000002 + -1700.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.7346 94 1756 5182 + + OH:2 + H2O2:1 + + + + + 2 OH [=] O + H2O + + + 3.570000E+01 + 2.3999999999999999 + -2110.000000 + + + OH:2 + H2O:1 O:1 + + + + + OH + HO2 [=] O2 + H2O + + + 1.450000E+10 + 0 + -500.000000 + + + HO2:1 OH:1 + H2O:1 O2:1 + + + + + OH + H2O2 [=] HO2 + H2O + + + 2.000000E+09 + 0 + 427.000000 + + + H2O2:1 OH:1 + H2O:1 HO2:1 + + + + + OH + H2O2 [=] HO2 + H2O + + + 1.700000E+15 + 0 + 29410.000000 + + + H2O2:1 OH:1 + H2O:1 HO2:1 + + + + + OH + C [=] H + CO + + + 5.000000E+10 + 0 + 0.000000 + + + C:1 OH:1 + H:1 CO:1 + + + + + OH + CH [=] H + HCO + + + 3.000000E+10 + 0 + 0.000000 + + + CH:1 OH:1 + H:1 HCO:1 + + + + + OH + CH2 [=] H + CH2O + + + 2.000000E+10 + 0 + 0.000000 + + + CH2:1 OH:1 + CH2O:1 H:1 + + + + + OH + CH2 [=] CH + H2O + + + 1.130000E+04 + 2 + 3000.000000 + + + CH2:1 OH:1 + H2O:1 CH:1 + + + + + OH + CH2(S) [=] H + CH2O + + + 3.000000E+10 + 0 + 0.000000 + + + CH2(S):1 OH:1 + CH2O:1 H:1 + + + + + OH + CH3 (+ M) [=] CH3OH (+ M) + + + 2.790000E+15 + -1.4299999999999999 + 1330.000000 + + + 4.000000E+30 + -5.9199999999999999 + 3140.000000 + + C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.412 195 5900 6394 + + CH3:1 OH:1 + CH3OH:1 + + + + + OH + CH3 [=] CH2 + H2O + + + 5.600000E+04 + 1.6000000000000001 + 5420.000000 + + + CH3:1 OH:1 + CH2:1 H2O:1 + + + + + OH + CH3 [=] CH2(S) + H2O + + + 6.440000E+14 + -1.3400000000000001 + 1417.000000 + + + CH3:1 OH:1 + CH2(S):1 H2O:1 + + + + + OH + CH4 [=] CH3 + H2O + + + 1.000000E+05 + 1.6000000000000001 + 3120.000000 + + + CH4:1 OH:1 + H2O:1 CH3:1 + + + + + OH + CO [=] H + CO2 + + + 4.760000E+04 + 1.228 + 70.000000 + + + CO:1 OH:1 + H:1 CO2:1 + + + + + OH + HCO [=] H2O + CO + + + 5.000000E+10 + 0 + 0.000000 + + + HCO:1 OH:1 + H2O:1 CO:1 + + + + + OH + CH2O [=] HCO + H2O + + + 3.430000E+06 + 1.1799999999999999 + -447.000000 + + + CH2O:1 OH:1 + H2O:1 HCO:1 + + + + + OH + CH2OH [=] H2O + CH2O + + + 5.000000E+09 + 0 + 0.000000 + + + CH2OH:1 OH:1 + CH2O:1 H2O:1 + + + + + OH + CH3O [=] H2O + CH2O + + + 5.000000E+09 + 0 + 0.000000 + + + CH3O:1 OH:1 + CH2O:1 H2O:1 + + + + + OH + CH3OH [=] CH2OH + H2O + + + 1.440000E+03 + 2 + -840.000000 + + + CH3OH:1 OH:1 + CH2OH:1 H2O:1 + + + + + OH + CH3OH [=] CH3O + H2O + + + 6.300000E+03 + 2 + 1500.000000 + + + CH3OH:1 OH:1 + H2O:1 CH3O:1 + + + + + OH + C2H [=] H + HCCO + + + 2.000000E+10 + 0 + 0.000000 + + + C2H:1 OH:1 + H:1 HCCO:1 + + + + + OH + C2H2 [=] H + CH2CO + + + 2.180000E-07 + 4.5 + -1000.000000 + + + C2H2:1 OH:1 + H:1 CH2CO:1 + + + + + OH + C2H2 [=] H + HCCOH + + + 5.040000E+02 + 2.2999999999999998 + 13500.000000 + + + C2H2:1 OH:1 + H:1 HCCOH:1 + + + + + OH + C2H2 [=] C2H + H2O + + + 3.370000E+04 + 2 + 14000.000000 + + + C2H2:1 OH:1 + C2H:1 H2O:1 + + + + + OH + C2H2 [=] CH3 + CO + + + 4.830000E-07 + 4 + -2000.000000 + + + C2H2:1 OH:1 + CH3:1 CO:1 + + + + + OH + C2H3 [=] H2O + C2H2 + + + 5.000000E+09 + 0 + 0.000000 + + + C2H3:1 OH:1 + H2O:1 C2H2:1 + + + + + OH + C2H4 [=] C2H3 + H2O + + + 3.600000E+03 + 2 + 2500.000000 + + + C2H4:1 OH:1 + H2O:1 C2H3:1 + + + + + OH + C2H6 [=] C2H5 + H2O + + + 3.540000E+03 + 2.1200000000000001 + 870.000000 + + + C2H6:1 OH:1 + C2H5:1 H2O:1 + + + + + OH + CH2CO [=] HCCO + H2O + + + 7.500000E+09 + 0 + 2000.000000 + + + CH2CO:1 OH:1 + H2O:1 HCCO:1 + + + + + 2 HO2 [=] O2 + H2O2 + + + 1.300000E+08 + 0 + -1630.000000 + + + HO2:2 + O2:1 H2O2:1 + + + + + 2 HO2 [=] O2 + H2O2 + + + 4.200000E+11 + 0 + 12000.000000 + + + HO2:2 + O2:1 H2O2:1 + + + + + HO2 + CH2 [=] OH + CH2O + + + 2.000000E+10 + 0 + 0.000000 + + + CH2:1 HO2:1 + CH2O:1 OH:1 + + + + + HO2 + CH3 [=] O2 + CH4 + + + 1.000000E+09 + 0 + 0.000000 + + + CH3:1 HO2:1 + CH4:1 O2:1 + + + + + HO2 + CH3 [=] OH + CH3O + + + 3.780000E+10 + 0 + 0.000000 + + + CH3:1 HO2:1 + CH3O:1 OH:1 + + + + + HO2 + CO [=] OH + CO2 + + + 1.500000E+11 + 0 + 23600.000000 + + + CO:1 HO2:1 + CO2:1 OH:1 + + + + + HO2 + CH2O [=] HCO + H2O2 + + + 5.600000E+03 + 2 + 12000.000000 + + + CH2O:1 HO2:1 + HCO:1 H2O2:1 + + + + + C + O2 [=] O + CO + + + 5.800000E+10 + 0 + 576.000000 + + + C:1 O2:1 + CO:1 O:1 + + + + + C + CH2 [=] H + C2H + + + 5.000000E+10 + 0 + 0.000000 + + + C:1 CH2:1 + H:1 C2H:1 + + + + + C + CH3 [=] H + C2H2 + + + 5.000000E+10 + 0 + 0.000000 + + + C:1 CH3:1 + H:1 C2H2:1 + + + + + CH + O2 [=] O + HCO + + + 6.710000E+10 + 0 + 0.000000 + + + CH:1 O2:1 + HCO:1 O:1 + + + + + CH + H2 [=] H + CH2 + + + 1.080000E+11 + 0 + 3110.000000 + + + H2:1 CH:1 + H:1 CH2:1 + + + + + CH + H2O [=] H + CH2O + + + 5.710000E+09 + 0 + -755.000000 + + + H2O:1 CH:1 + CH2O:1 H:1 + + + + + CH + CH2 [=] H + C2H2 + + + 4.000000E+10 + 0 + 0.000000 + + + CH2:1 CH:1 + H:1 C2H2:1 + + + + + CH + CH3 [=] H + C2H3 + + + 3.000000E+10 + 0 + 0.000000 + + + CH3:1 CH:1 + H:1 C2H3:1 + + + + + CH + CH4 [=] H + C2H4 + + + 6.000000E+10 + 0 + 0.000000 + + + CH:1 CH4:1 + H:1 C2H4:1 + + + + + CH + CO (+ M) [=] HCCO (+ M) + + + 5.000000E+10 + 0 + 0.000000 + + + 2.690000E+22 + -3.7400000000000002 + 1936.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.5757 237 1652 5069 + + CH:1 CO:1 + HCCO:1 + + + + + CH + CO2 [=] HCO + CO + + + 1.900000E+11 + 0 + 15792.000000 + + + CH:1 CO2:1 + CO:1 HCO:1 + + + + + CH + CH2O [=] H + CH2CO + + + 9.460000E+10 + 0 + -515.000000 + + + CH2O:1 CH:1 + H:1 CH2CO:1 + + + + + CH + HCCO [=] CO + C2H2 + + + 5.000000E+10 + 0 + 0.000000 + + + CH:1 HCCO:1 + CO:1 C2H2:1 + + + + + CH2 + O2 =] OH + H + CO + + + 5.000000E+09 + 0 + 1500.000000 + + + CH2:1 O2:1 + H:1 CO:1 OH:1 + + + + + CH2 + H2 [=] H + CH3 + + + 5.000000E+02 + 2 + 7230.000000 + + + H2:1 CH2:1 + H:1 CH3:1 + + + + + 2 CH2 [=] H2 + C2H2 + + + 1.600000E+12 + 0 + 11944.000000 + + + CH2:2 + H2:1 C2H2:1 + + + + + CH2 + CH3 [=] H + C2H4 + + + 4.000000E+10 + 0 + 0.000000 + + + CH2:1 CH3:1 + H:1 C2H4:1 + + + + + CH2 + CH4 [=] 2 CH3 + + + 2.460000E+03 + 2 + 8270.000000 + + + CH2:1 CH4:1 + CH3:2 + + + + + CH2 + CO (+ M) [=] CH2CO (+ M) + + + 8.100000E+08 + 0.5 + 4510.000000 + + + 2.690000E+27 + -5.1100000000000003 + 7095.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.5907 275 1226 5185 + + CH2:1 CO:1 + CH2CO:1 + + + + + CH2 + HCCO [=] C2H3 + CO + + + 3.000000E+10 + 0 + 0.000000 + + + CH2:1 HCCO:1 + CO:1 C2H3:1 + + + + + CH2(S) + N2 [=] CH2 + N2 + + + 1.500000E+10 + 0 + 600.000000 + + + CH2(S):1 N2:1 + CH2:1 N2:1 + + + + + CH2(S) + AR [=] CH2 + AR + + + 9.000000E+09 + 0 + 600.000000 + + + CH2(S):1 AR:1 + CH2:1 AR:1 + + + + + CH2(S) + O2 [=] H + OH + CO + + + 2.800000E+10 + 0 + 0.000000 + + + CH2(S):1 O2:1 + H:1 CO:1 OH:1 + + + + + CH2(S) + O2 [=] CO + H2O + + + 1.200000E+10 + 0 + 0.000000 + + + CH2(S):1 O2:1 + H2O:1 CO:1 + + + + + CH2(S) + H2 [=] CH3 + H + + + 7.000000E+10 + 0 + 0.000000 + + + H2:1 CH2(S):1 + H:1 CH3:1 + + + + + CH2(S) + H2O (+ M) [=] CH3OH (+ M) + + + 4.820000E+14 + -1.1599999999999999 + 1145.000000 + + + 1.880000E+32 + -6.3600000000000003 + 5040.000000 + + C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.6027 208 3922 10180 + + CH2(S):1 H2O:1 + CH3OH:1 + + + + + CH2(S) + H2O [=] CH2 + H2O + + + 3.000000E+10 + 0 + 0.000000 + + + CH2(S):1 H2O:1 + CH2:1 H2O:1 + + + + + CH2(S) + CH3 [=] H + C2H4 + + + 1.200000E+10 + 0 + -570.000000 + + + CH2(S):1 CH3:1 + H:1 C2H4:1 + + + + + CH2(S) + CH4 [=] 2 CH3 + + + 1.600000E+10 + 0 + -570.000000 + + + CH2(S):1 CH4:1 + CH3:2 + + + + + CH2(S) + CO [=] CH2 + CO + + + 9.000000E+09 + 0 + 0.000000 + + + CH2(S):1 CO:1 + CH2:1 CO:1 + + + + + CH2(S) + CO2 [=] CH2 + CO2 + + + 7.000000E+09 + 0 + 0.000000 + + + CH2(S):1 CO2:1 + CH2:1 CO2:1 + + + + + CH2(S) + CO2 [=] CO + CH2O + + + 1.400000E+10 + 0 + 0.000000 + + + CH2(S):1 CO2:1 + CH2O:1 CO:1 + + + + + CH2(S) + C2H6 [=] CH3 + C2H5 + + + 4.000000E+10 + 0 + -550.000000 + + + CH2(S):1 C2H6:1 + C2H5:1 CH3:1 + + + + + CH3 + O2 [=] O + CH3O + + + 3.560000E+10 + 0 + 30480.000000 + + + CH3:1 O2:1 + CH3O:1 O:1 + + + + + CH3 + O2 [=] OH + CH2O + + + 2.310000E+09 + 0 + 20315.000000 + + + CH3:1 O2:1 + CH2O:1 OH:1 + + + + + CH3 + H2O2 [=] HO2 + CH4 + + + 2.450000E+01 + 2.4700000000000002 + 5180.000000 + + + CH3:1 H2O2:1 + CH4:1 HO2:1 + + + + + 2 CH3 (+ M) [=] C2H6 (+ M) + + + 6.770000E+13 + -1.1799999999999999 + 654.000000 + + + 3.400000E+35 + -7.0300000000000002 + 2762.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.619 73.2 1180 9999 + + CH3:2 + C2H6:1 + + + + + 2 CH3 [=] H + C2H5 + + + 6.840000E+09 + 0.10000000000000001 + 10600.000000 + + + CH3:2 + H:1 C2H5:1 + + + + + CH3 + HCO [=] CH4 + CO + + + 2.648000E+10 + 0 + 0.000000 + + + CH3:1 HCO:1 + CO:1 CH4:1 + + + + + CH3 + CH2O [=] HCO + CH4 + + + 3.320000E+00 + 2.8100000000000001 + 5860.000000 + + + CH2O:1 CH3:1 + CH4:1 HCO:1 + + + + + CH3 + CH3OH [=] CH2OH + CH4 + + + 3.000000E+04 + 1.5 + 9940.000000 + + + CH3OH:1 CH3:1 + CH2OH:1 CH4:1 + + + + + CH3 + CH3OH [=] CH3O + CH4 + + + 1.000000E+04 + 1.5 + 9940.000000 + + + CH3OH:1 CH3:1 + CH3O:1 CH4:1 + + + + + CH3 + C2H4 [=] C2H3 + CH4 + + + 2.270000E+02 + 2 + 9200.000000 + + + CH3:1 C2H4:1 + CH4:1 C2H3:1 + + + + + CH3 + C2H6 [=] C2H5 + CH4 + + + 6.140000E+03 + 1.74 + 10450.000000 + + + C2H6:1 CH3:1 + C2H5:1 CH4:1 + + + + + HCO + H2O [=] H + CO + H2O + + + 1.500000E+15 + -1 + 17000.000000 + + + H2O:1 HCO:1 + H:1 H2O:1 CO:1 + + + + + HCO + M [=] H + CO + M + + + 1.870000E+14 + -1 + 17000.000000 + + C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 + + HCO:1 + H:1 CO:1 + + + + + HCO + O2 [=] HO2 + CO + + + 1.345000E+10 + 0 + 400.000000 + + + HCO:1 O2:1 + CO:1 HO2:1 + + + + + CH2OH + O2 [=] HO2 + CH2O + + + 1.800000E+10 + 0 + 900.000000 + + + CH2OH:1 O2:1 + CH2O:1 HO2:1 + + + + + CH3O + O2 [=] HO2 + CH2O + + + 4.280000E-16 + 7.5999999999999996 + -3530.000000 + + + CH3O:1 O2:1 + CH2O:1 HO2:1 + + + + + C2H + O2 [=] HCO + CO + + + 1.000000E+10 + 0 + -755.000000 + + + C2H:1 O2:1 + CO:1 HCO:1 + + + + + C2H + H2 [=] H + C2H2 + + + 5.680000E+07 + 0.90000000000000002 + 1993.000000 + + + H2:1 C2H:1 + H:1 C2H2:1 + + + + + C2H3 + O2 [=] HCO + CH2O + + + 4.580000E+13 + -1.3899999999999999 + 1015.000000 + + + C2H3:1 O2:1 + CH2O:1 HCO:1 + + + + + C2H4 (+ M) [=] H2 + C2H2 (+ M) + + + 8.000000E+12 + 0.44 + 86770.000000 + + + 1.580000E+48 + -9.3000000000000007 + 97800.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.7345 180 1035 5417 + + C2H4:1 + H2:1 C2H2:1 + + + + + C2H5 + O2 [=] HO2 + C2H4 + + + 8.400000E+08 + 0 + 3875.000000 + + + C2H5:1 O2:1 + C2H4:1 HO2:1 + + + + + HCCO + O2 [=] OH + 2 CO + + + 3.200000E+09 + 0 + 854.000000 + + + HCCO:1 O2:1 + CO:2 OH:1 + + + + + 2 HCCO [=] 2 CO + C2H2 + + + 1.000000E+10 + 0 + 0.000000 + + + HCCO:2 + CO:2 C2H2:1 + + + + + N + NO [=] N2 + O + + + 2.700000E+10 + 0 + 355.000000 + + + NO:1 N:1 + N2:1 O:1 + + + + + N + O2 [=] NO + O + + + 9.000000E+06 + 1 + 6500.000000 + + + O2:1 N:1 + O:1 NO:1 + + + + + N + OH [=] NO + H + + + 3.360000E+10 + 0 + 385.000000 + + + OH:1 N:1 + H:1 NO:1 + + + + + N2O + O [=] N2 + O2 + + + 1.400000E+09 + 0 + 10810.000000 + + + N2O:1 O:1 + N2:1 O2:1 + + + + + N2O + O [=] 2 NO + + + 2.900000E+10 + 0 + 23150.000000 + + + N2O:1 O:1 + NO:2 + + + + + N2O + H [=] N2 + OH + + + 3.870000E+11 + 0 + 18880.000000 + + + H:1 N2O:1 + N2:1 OH:1 + + + + + N2O + OH [=] N2 + HO2 + + + 2.000000E+09 + 0 + 21060.000000 + + + N2O:1 OH:1 + N2:1 HO2:1 + + + + + N2O (+ M) [=] N2 + O (+ M) + + + 7.910000E+10 + 0 + 56020.000000 + + + 6.370000E+11 + 0 + 56640.000000 + + AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + + N2O:1 + N2:1 O:1 + + + + + HO2 + NO [=] NO2 + OH + + + 2.110000E+09 + 0 + -480.000000 + + + HO2:1 NO:1 + NO2:1 OH:1 + + + + + NO + O + M [=] NO2 + M + + + 1.060000E+14 + -1.4099999999999999 + 0.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + O:1 NO:1 + NO2:1 + + + + + NO2 + O [=] NO + O2 + + + 3.900000E+09 + 0 + -240.000000 + + + O:1 NO2:1 + O2:1 NO:1 + + + + + NO2 + H [=] NO + OH + + + 1.320000E+11 + 0 + 360.000000 + + + H:1 NO2:1 + OH:1 NO:1 + + + + + NH + O [=] NO + H + + + 4.000000E+10 + 0 + 0.000000 + + + NH:1 O:1 + H:1 NO:1 + + + + + NH + H [=] N + H2 + + + 3.200000E+10 + 0 + 330.000000 + + + NH:1 H:1 + H2:1 N:1 + + + + + NH + OH [=] HNO + H + + + 2.000000E+10 + 0 + 0.000000 + + + NH:1 OH:1 + H:1 HNO:1 + + + + + NH + OH [=] N + H2O + + + 2.000000E+06 + 1.2 + 0.000000 + + + NH:1 OH:1 + H2O:1 N:1 + + + + + NH + O2 [=] HNO + O + + + 4.610000E+02 + 2 + 6500.000000 + + + NH:1 O2:1 + O:1 HNO:1 + + + + + NH + O2 [=] NO + OH + + + 1.280000E+03 + 1.5 + 100.000000 + + + NH:1 O2:1 + OH:1 NO:1 + + + + + NH + N [=] N2 + H + + + 1.500000E+10 + 0 + 0.000000 + + + NH:1 N:1 + H:1 N2:1 + + + + + NH + H2O [=] HNO + H2 + + + 2.000000E+10 + 0 + 13850.000000 + + + NH:1 H2O:1 + H2:1 HNO:1 + + + + + NH + NO [=] N2 + OH + + + 2.160000E+10 + -0.23000000000000001 + 0.000000 + + + NH:1 NO:1 + N2:1 OH:1 + + + + + NH + NO [=] N2O + H + + + 3.650000E+11 + -0.45000000000000001 + 0.000000 + + + NH:1 NO:1 + H:1 N2O:1 + + + + + NH2 + O [=] OH + NH + + + 3.000000E+09 + 0 + 0.000000 + + + O:1 NH2:1 + NH:1 OH:1 + + + + + NH2 + O [=] H + HNO + + + 3.900000E+10 + 0 + 0.000000 + + + O:1 NH2:1 + H:1 HNO:1 + + + + + NH2 + H [=] NH + H2 + + + 4.000000E+10 + 0 + 3650.000000 + + + H:1 NH2:1 + NH:1 H2:1 + + + + + NH2 + OH [=] NH + H2O + + + 9.000000E+04 + 1.5 + -460.000000 + + + OH:1 NH2:1 + NH:1 H2O:1 + + + + + NNH [=] N2 + H + + + 3.300000E+08 + 0 + 0.000000 + + + NNH:1 + H:1 N2:1 + + + + + NNH + M [=] N2 + H + M + + + 1.300000E+11 + -0.11 + 4980.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + NNH:1 + H:1 N2:1 + + + + + NNH + O2 [=] HO2 + N2 + + + 5.000000E+09 + 0 + 0.000000 + + + O2:1 NNH:1 + N2:1 HO2:1 + + + + + NNH + O [=] OH + N2 + + + 2.500000E+10 + 0 + 0.000000 + + + O:1 NNH:1 + N2:1 OH:1 + + + + + NNH + O [=] NH + NO + + + 7.000000E+10 + 0 + 0.000000 + + + O:1 NNH:1 + NH:1 NO:1 + + + + + NNH + H [=] H2 + N2 + + + 5.000000E+10 + 0 + 0.000000 + + + H:1 NNH:1 + H2:1 N2:1 + + + + + NNH + OH [=] H2O + N2 + + + 2.000000E+10 + 0 + 0.000000 + + + OH:1 NNH:1 + H2O:1 N2:1 + + + + + NNH + CH3 [=] CH4 + N2 + + + 2.500000E+10 + 0 + 0.000000 + + + CH3:1 NNH:1 + N2:1 CH4:1 + + + + + H + NO + M [=] HNO + M + + + 4.480000E+13 + -1.3200000000000001 + 740.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + H:1 NO:1 + HNO:1 + + + + + HNO + O [=] NO + OH + + + 2.500000E+10 + 0 + 0.000000 + + + O:1 HNO:1 + OH:1 NO:1 + + + + + HNO + H [=] H2 + NO + + + 9.000000E+08 + 0.71999999999999997 + 660.000000 + + + H:1 HNO:1 + H2:1 NO:1 + + + + + HNO + OH [=] NO + H2O + + + 1.300000E+04 + 1.8999999999999999 + -950.000000 + + + HNO:1 OH:1 + H2O:1 NO:1 + + + + + HNO + O2 [=] HO2 + NO + + + 1.000000E+10 + 0 + 13000.000000 + + + O2:1 HNO:1 + HO2:1 NO:1 + + + + + CN + O [=] CO + N + + + 7.700000E+10 + 0 + 0.000000 + + + CN:1 O:1 + CO:1 N:1 + + + + + CN + OH [=] NCO + H + + + 4.000000E+10 + 0 + 0.000000 + + + CN:1 OH:1 + H:1 NCO:1 + + + + + CN + H2O [=] HCN + OH + + + 8.000000E+09 + 0 + 7460.000000 + + + H2O:1 CN:1 + HCN:1 OH:1 + + + + + CN + O2 [=] NCO + O + + + 6.140000E+09 + 0 + -440.000000 + + + CN:1 O2:1 + O:1 NCO:1 + + + + + CN + H2 [=] HCN + H + + + 2.950000E+02 + 2.4500000000000002 + 2240.000000 + + + H2:1 CN:1 + H:1 HCN:1 + + + + + NCO + O [=] NO + CO + + + 2.350000E+10 + 0 + 0.000000 + + + O:1 NCO:1 + CO:1 NO:1 + + + + + NCO + H [=] NH + CO + + + 5.400000E+10 + 0 + 0.000000 + + + H:1 NCO:1 + NH:1 CO:1 + + + + + NCO + OH [=] NO + H + CO + + + 2.500000E+09 + 0 + 0.000000 + + + OH:1 NCO:1 + H:1 CO:1 NO:1 + + + + + NCO + N [=] N2 + CO + + + 2.000000E+10 + 0 + 0.000000 + + + N:1 NCO:1 + N2:1 CO:1 + + + + + NCO + O2 [=] NO + CO2 + + + 2.000000E+09 + 0 + 20000.000000 + + + O2:1 NCO:1 + CO2:1 NO:1 + + + + + NCO + M [=] N + CO + M + + + 3.100000E+11 + 0 + 54050.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + NCO:1 + CO:1 N:1 + + + + + NCO + NO [=] N2O + CO + + + 1.900000E+14 + -1.52 + 740.000000 + + + NO:1 NCO:1 + CO:1 N2O:1 + + + + + NCO + NO [=] N2 + CO2 + + + 3.800000E+15 + -2 + 800.000000 + + + NO:1 NCO:1 + N2:1 CO2:1 + + + + + HCN + M [=] H + CN + M + + + 1.040000E+26 + -3.2999999999999998 + 126600.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + HCN:1 + H:1 CN:1 + + + + + HCN + O [=] NCO + H + + + 2.030000E+01 + 2.6400000000000001 + 4980.000000 + + + HCN:1 O:1 + H:1 NCO:1 + + + + + HCN + O [=] NH + CO + + + 5.070000E+00 + 2.6400000000000001 + 4980.000000 + + + HCN:1 O:1 + NH:1 CO:1 + + + + + HCN + O [=] CN + OH + + + 3.910000E+06 + 1.5800000000000001 + 26600.000000 + + + HCN:1 O:1 + CN:1 OH:1 + + + + + HCN + OH [=] HOCN + H + + + 1.100000E+03 + 2.0299999999999998 + 13370.000000 + + + HCN:1 OH:1 + HOCN:1 H:1 + + + + + HCN + OH [=] HNCO + H + + + 4.400000E+00 + 2.2599999999999998 + 6400.000000 + + + HCN:1 OH:1 + HNCO:1 H:1 + + + + + HCN + OH [=] NH2 + CO + + + 1.600000E-01 + 2.5600000000000001 + 9000.000000 + + + HCN:1 OH:1 + CO:1 NH2:1 + + + + + H + HCN (+ M) [=] H2CN (+ M) + + + 3.300000E+10 + 0 + 0.000000 + + + 1.400000E+20 + -3.3999999999999999 + 1900.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + + H:1 HCN:1 + H2CN:1 + + + + + H2CN + N [=] N2 + CH2 + + + 6.000000E+10 + 0 + 400.000000 + + + H2CN:1 N:1 + N2:1 CH2:1 + + + + + C + N2 [=] CN + N + + + 6.300000E+10 + 0 + 46020.000000 + + + C:1 N2:1 + CN:1 N:1 + + + + + CH + N2 [=] HCN + N + + + 3.120000E+06 + 0.88 + 20130.000000 + + + N2:1 CH:1 + HCN:1 N:1 + + + + + CH + N2 (+ M) [=] HCNN (+ M) + + + 3.100000E+09 + 0.14999999999999999 + 0.000000 + + + 1.300000E+19 + -3.1600000000000001 + 740.000000 + + AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.667 235 2117 4536 + + N2:1 CH:1 + HCNN:1 + + + + + CH2 + N2 [=] HCN + NH + + + 1.000000E+10 + 0 + 74000.000000 + + + CH2:1 N2:1 + NH:1 HCN:1 + + + + + CH2(S) + N2 [=] NH + HCN + + + 1.000000E+08 + 0 + 65000.000000 + + + CH2(S):1 N2:1 + NH:1 HCN:1 + + + + + C + NO [=] CN + O + + + 1.900000E+10 + 0 + 0.000000 + + + C:1 NO:1 + CN:1 O:1 + + + + + C + NO [=] CO + N + + + 2.900000E+10 + 0 + 0.000000 + + + C:1 NO:1 + CO:1 N:1 + + + + + CH + NO [=] HCN + O + + + 4.100000E+10 + 0 + 0.000000 + + + CH:1 NO:1 + HCN:1 O:1 + + + + + CH + NO [=] H + NCO + + + 1.620000E+10 + 0 + 0.000000 + + + CH:1 NO:1 + H:1 NCO:1 + + + + + CH + NO [=] N + HCO + + + 2.460000E+10 + 0 + 0.000000 + + + CH:1 NO:1 + HCO:1 N:1 + + + + + CH2 + NO [=] H + HNCO + + + 3.100000E+14 + -1.3799999999999999 + 1270.000000 + + + CH2:1 NO:1 + HNCO:1 H:1 + + + + + CH2 + NO [=] OH + HCN + + + 2.900000E+11 + -0.68999999999999995 + 760.000000 + + + CH2:1 NO:1 + HCN:1 OH:1 + + + + + CH2 + NO [=] H + HCNO + + + 3.800000E+10 + -0.35999999999999999 + 580.000000 + + + CH2:1 NO:1 + H:1 HCNO:1 + + + + + CH2(S) + NO [=] H + HNCO + + + 3.100000E+14 + -1.3799999999999999 + 1270.000000 + + + CH2(S):1 NO:1 + HNCO:1 H:1 + + + + + CH2(S) + NO [=] OH + HCN + + + 2.900000E+11 + -0.68999999999999995 + 760.000000 + + + CH2(S):1 NO:1 + HCN:1 OH:1 + + + + + CH2(S) + NO [=] H + HCNO + + + 3.800000E+10 + -0.35999999999999999 + 580.000000 + + + CH2(S):1 NO:1 + H:1 HCNO:1 + + + + + CH3 + NO [=] HCN + H2O + + + 9.600000E+10 + 0 + 28800.000000 + + + CH3:1 NO:1 + H2O:1 HCN:1 + + + + + CH3 + NO [=] H2CN + OH + + + 1.000000E+09 + 0 + 21750.000000 + + + CH3:1 NO:1 + H2CN:1 OH:1 + + + + + HCNN + O [=] CO + H + N2 + + + 2.200000E+10 + 0 + 0.000000 + + + O:1 HCNN:1 + H:1 N2:1 CO:1 + + + + + HCNN + O [=] HCN + NO + + + 2.000000E+09 + 0 + 0.000000 + + + O:1 HCNN:1 + HCN:1 NO:1 + + + + + HCNN + O2 [=] O + HCO + N2 + + + 1.200000E+10 + 0 + 0.000000 + + + O2:1 HCNN:1 + N2:1 HCO:1 O:1 + + + + + HCNN + OH [=] H + HCO + N2 + + + 1.200000E+10 + 0 + 0.000000 + + + OH:1 HCNN:1 + H:1 N2:1 HCO:1 + + + + + HCNN + H [=] CH2 + N2 + + + 1.000000E+11 + 0 + 0.000000 + + + H:1 HCNN:1 + CH2:1 N2:1 + + + + + HNCO + O [=] NH + CO2 + + + 9.800000E+04 + 1.4099999999999999 + 8500.000000 + + + HNCO:1 O:1 + NH:1 CO2:1 + + + + + HNCO + O [=] HNO + CO + + + 1.500000E+05 + 1.5700000000000001 + 44000.000000 + + + HNCO:1 O:1 + CO:1 HNO:1 + + + + + HNCO + O [=] NCO + OH + + + 2.200000E+03 + 2.1099999999999999 + 11400.000000 + + + HNCO:1 O:1 + OH:1 NCO:1 + + + + + HNCO + H [=] NH2 + CO + + + 2.250000E+04 + 1.7 + 3800.000000 + + + HNCO:1 H:1 + CO:1 NH2:1 + + + + + HNCO + H [=] H2 + NCO + + + 1.050000E+02 + 2.5 + 13300.000000 + + + HNCO:1 H:1 + H2:1 NCO:1 + + + + + HNCO + OH [=] NCO + H2O + + + 3.300000E+04 + 1.5 + 3600.000000 + + + HNCO:1 OH:1 + H2O:1 NCO:1 + + + + + HNCO + OH [=] NH2 + CO2 + + + 3.300000E+03 + 1.5 + 3600.000000 + + + HNCO:1 OH:1 + CO2:1 NH2:1 + + + + + HNCO + M [=] NH + CO + M + + + 1.180000E+13 + 0 + 84720.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + HNCO:1 + NH:1 CO:1 + + + + + HCNO + H [=] H + HNCO + + + 2.100000E+12 + -0.68999999999999995 + 2850.000000 + + + H:1 HCNO:1 + HNCO:1 H:1 + + + + + HCNO + H [=] OH + HCN + + + 2.700000E+08 + 0.17999999999999999 + 2120.000000 + + + H:1 HCNO:1 + HCN:1 OH:1 + + + + + HCNO + H [=] NH2 + CO + + + 1.700000E+11 + -0.75 + 2890.000000 + + + H:1 HCNO:1 + CO:1 NH2:1 + + + + + HOCN + H [=] H + HNCO + + + 2.000000E+04 + 2 + 2000.000000 + + + HOCN:1 H:1 + HNCO:1 H:1 + + + + + HCCO + NO [=] HCNO + CO + + + 9.000000E+09 + 0 + 0.000000 + + + HCCO:1 NO:1 + CO:1 HCNO:1 + + + + + CH3 + N [=] H2CN + H + + + 6.100000E+11 + -0.31 + 290.000000 + + + CH3:1 N:1 + H:1 H2CN:1 + + + + + CH3 + N [=] HCN + H2 + + + 3.700000E+09 + 0.14999999999999999 + -90.000000 + + + CH3:1 N:1 + H2:1 HCN:1 + + + + + NH3 + H [=] NH2 + H2 + + + 5.400000E+02 + 2.3999999999999999 + 9915.000000 + + + H:1 NH3:1 + H2:1 NH2:1 + + + + + NH3 + OH [=] NH2 + H2O + + + 5.000000E+04 + 1.6000000000000001 + 955.000000 + + + NH3:1 OH:1 + H2O:1 NH2:1 + + + + + NH3 + O [=] NH2 + OH + + + 9.400000E+03 + 1.9399999999999999 + 6460.000000 + + + O:1 NH3:1 + OH:1 NH2:1 + + + + + NH + CO2 [=] HNO + CO + + + 1.000000E+10 + 0 + 14350.000000 + + + NH:1 CO2:1 + CO:1 HNO:1 + + + + + CN + NO2 [=] NCO + NO + + + 6.160000E+12 + -0.752 + 345.000000 + + + CN:1 NO2:1 + NO:1 NCO:1 + + + + + NCO + NO2 [=] N2O + CO2 + + + 3.250000E+09 + 0 + -705.000000 + + + NO2:1 NCO:1 + CO2:1 N2O:1 + + + + + N + CO2 [=] NO + CO + + + 3.000000E+09 + 0 + 11300.000000 + + + CO2:1 N:1 + CO:1 NO:1 + + + + + O + CH3 =] H + H2 + CO + + + 3.370000E+10 + 0 + 0.000000 + + + CH3:1 O:1 + H2:1 H:1 CO:1 + + + + + O + C2H4 [=] H + CH2CHO + + + 6.700000E+03 + 1.8300000000000001 + 220.000000 + + + C2H4:1 O:1 + H:1 CH2CHO:1 + + + + + O + C2H5 [=] H + CH3CHO + + + 1.096000E+11 + 0 + 0.000000 + + + C2H5:1 O:1 + H:1 CH3CHO:1 + + + + + OH + HO2 [=] O2 + H2O + + + 5.000000E+12 + 0 + 17330.000000 + + + HO2:1 OH:1 + H2O:1 O2:1 + + + + + OH + CH3 =] H2 + CH2O + + + 8.000000E+06 + 0.5 + -1755.000000 + + + CH3:1 OH:1 + H2:1 CH2O:1 + + + + + CH + H2 (+ M) [=] CH3 (+ M) + + + 1.970000E+09 + 0.42999999999999999 + -370.000000 + + + 4.820000E+19 + -2.7999999999999998 + 590.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.578 122 2535 9365 + + H2:1 CH:1 + CH3:1 + + + + + CH2 + O2 =] 2 H + CO2 + + + 5.800000E+09 + 0 + 1500.000000 + + + CH2:1 O2:1 + H:2 CO2:1 + + + + + CH2 + O2 [=] O + CH2O + + + 2.400000E+09 + 0 + 1500.000000 + + + CH2:1 O2:1 + CH2O:1 O:1 + + + + + CH2 + CH2 =] 2 H + C2H2 + + + 2.000000E+11 + 0 + 10989.000000 + + + CH2:2 + H:2 C2H2:1 + + + + + CH2(S) + H2O =] H2 + CH2O + + + 6.820000E+07 + 0.25 + -935.000000 + + + CH2(S):1 H2O:1 + H2:1 CH2O:1 + + + + + C2H3 + O2 [=] O + CH2CHO + + + 3.030000E+08 + 0.28999999999999998 + 11.000000 + + + C2H3:1 O2:1 + CH2CHO:1 O:1 + + + + + C2H3 + O2 [=] HO2 + C2H2 + + + 1.337000E+03 + 1.6100000000000001 + -384.000000 + + + C2H3:1 O2:1 + HO2:1 C2H2:1 + + + + + O + CH3CHO [=] OH + CH2CHO + + + 5.840000E+09 + 0 + 1808.000000 + + + CH3CHO:1 O:1 + CH2CHO:1 OH:1 + + + + + O + CH3CHO =] OH + CH3 + CO + + + 5.840000E+09 + 0 + 1808.000000 + + + CH3CHO:1 O:1 + CH3:1 CO:1 OH:1 + + + + + O2 + CH3CHO =] HO2 + CH3 + CO + + + 3.010000E+10 + 0 + 39150.000000 + + + CH3CHO:1 O2:1 + CO:1 CH3:1 HO2:1 + + + + + H + CH3CHO [=] CH2CHO + H2 + + + 2.050000E+06 + 1.1599999999999999 + 2405.000000 + + + H:1 CH3CHO:1 + H2:1 CH2CHO:1 + + + + + H + CH3CHO =] CH3 + H2 + CO + + + 2.050000E+06 + 1.1599999999999999 + 2405.000000 + + + H:1 CH3CHO:1 + H2:1 CH3:1 CO:1 + + + + + OH + CH3CHO =] CH3 + H2O + CO + + + 2.343000E+07 + 0.72999999999999998 + -1113.000000 + + + CH3CHO:1 OH:1 + H2O:1 CH3:1 CO:1 + + + + + HO2 + CH3CHO =] CH3 + H2O2 + CO + + + 3.010000E+09 + 0 + 11923.000000 + + + CH3CHO:1 HO2:1 + CH3:1 CO:1 H2O2:1 + + + + + CH3 + CH3CHO =] CH3 + CH4 + CO + + + 2.720000E+03 + 1.77 + 5920.000000 + + + CH3CHO:1 CH3:1 + CO:1 CH3:1 CH4:1 + + + + + H + CH2CO (+ M) [=] CH2CHO (+ M) + + + 4.865000E+08 + 0.42199999999999999 + -1755.000000 + + + 1.012000E+36 + -7.6299999999999999 + 3854.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.465 201 1773 5333 + + H:1 CH2CO:1 + CH2CHO:1 + + + + + O + CH2CHO =] H + CH2 + CO2 + + + 1.500000E+11 + 0 + 0.000000 + + + CH2CHO:1 O:1 + H:1 CH2:1 CO2:1 + + + + + O2 + CH2CHO =] OH + CO + CH2O + + + 1.810000E+07 + 0 + 0.000000 + + + CH2CHO:1 O2:1 + CH2O:1 CO:1 OH:1 + + + + + O2 + CH2CHO =] OH + 2 HCO + + + 2.350000E+07 + 0 + 0.000000 + + + CH2CHO:1 O2:1 + HCO:2 OH:1 + + + + + H + CH2CHO [=] CH3 + HCO + + + 2.200000E+10 + 0 + 0.000000 + + + H:1 CH2CHO:1 + CH3:1 HCO:1 + + + + + H + CH2CHO [=] CH2CO + H2 + + + 1.100000E+10 + 0 + 0.000000 + + + H:1 CH2CHO:1 + H2:1 CH2CO:1 + + + + + OH + CH2CHO [=] H2O + CH2CO + + + 1.200000E+10 + 0 + 0.000000 + + + CH2CHO:1 OH:1 + H2O:1 CH2CO:1 + + + + + OH + CH2CHO [=] HCO + CH2OH + + + 3.010000E+10 + 0 + 0.000000 + + + CH2CHO:1 OH:1 + CH2OH:1 HCO:1 + + + + + CH3 + C2H5 (+ M) [=] C3H8 (+ M) + + + 9.430000E+09 + 0 + 0.000000 + + + 2.710000E+68 + -16.82 + 13065.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1527 291 2742 7748 + + C2H5:1 CH3:1 + C3H8:1 + + + + + O + C3H8 [=] OH + C3H7 + + + 1.930000E+02 + 2.6800000000000002 + 3716.000000 + + + C3H8:1 O:1 + C3H7:1 OH:1 + + + + + H + C3H8 [=] C3H7 + H2 + + + 1.320000E+03 + 2.54 + 6756.000000 + + + H:1 C3H8:1 + H2:1 C3H7:1 + + + + + OH + C3H8 [=] C3H7 + H2O + + + 3.160000E+04 + 1.8 + 934.000000 + + + C3H8:1 OH:1 + C3H7:1 H2O:1 + + + + + C3H7 + H2O2 [=] HO2 + C3H8 + + + 3.780000E-01 + 2.7200000000000002 + 1500.000000 + + + C3H7:1 H2O2:1 + HO2:1 C3H8:1 + + + + + CH3 + C3H8 [=] C3H7 + CH4 + + + 9.030000E-04 + 3.6499999999999999 + 7154.000000 + + + CH3:1 C3H8:1 + C3H7:1 CH4:1 + + + + + CH3 + C2H4 (+ M) [=] C3H7 (+ M) + + + 2.550000E+03 + 1.6000000000000001 + 5700.000000 + + + 3.000000E+57 + -14.6 + 18170.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1894 277 8748 7891 + + CH3:1 C2H4:1 + C3H7:1 + + + + + O + C3H7 [=] C2H5 + CH2O + + + 9.640000E+10 + 0 + 0.000000 + + + C3H7:1 O:1 + CH2O:1 C2H5:1 + + + + + H + C3H7 (+ M) [=] C3H8 (+ M) + + + 3.613000E+10 + 0 + 0.000000 + + + 4.420000E+55 + -13.545 + 11357.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.315 369 3285 6667 + + H:1 C3H7:1 + C3H8:1 + + + + + H + C3H7 [=] CH3 + C2H5 + + + 4.060000E+03 + 2.1899999999999999 + 890.000000 + + + H:1 C3H7:1 + C2H5:1 CH3:1 + + + + + OH + C3H7 [=] C2H5 + CH2OH + + + 2.410000E+10 + 0 + 0.000000 + + + C3H7:1 OH:1 + CH2OH:1 C2H5:1 + + + + + HO2 + C3H7 [=] O2 + C3H8 + + + 2.550000E+07 + 0.255 + -943.000000 + + + C3H7:1 HO2:1 + O2:1 C3H8:1 + + + + + HO2 + C3H7 =] OH + C2H5 + CH2O + + + 2.410000E+10 + 0 + 0.000000 + + + C3H7:1 HO2:1 + CH2O:1 C2H5:1 OH:1 + + + + + CH3 + C3H7 [=] 2 C2H5 + + + 1.927000E+10 + -0.32000000000000001 + 0.000000 + + + C3H7:1 CH3:1 + C2H5:2 + + + diff --git a/test_problems/NASA9poly_test/output_blessed.txt b/test_problems/NASA9poly_test/output_blessed.txt new file mode 100644 index 000000000..fbd202638 --- /dev/null +++ b/test_problems/NASA9poly_test/output_blessed.txt @@ -0,0 +1,6 @@ +Comparisons of H2 calculated via several equivalent classes: +1500 K and 1 atm: + NasaThermo Nasa9 Nasa9_4reg + cp/R: 3.8823 3.8823 3.8823 + H/RT: 2.91015 2.91015 2.91015 + S/R: 21.5255 21.5255 21.5255 diff --git a/test_problems/NASA9poly_test/runtest b/test_problems/NASA9poly_test/runtest new file mode 100755 index 000000000..7de7babc3 --- /dev/null +++ b/test_problems/NASA9poly_test/runtest @@ -0,0 +1,34 @@ +#!/bin/sh +# +# + +temp_success="1" +/bin/rm -f output.txt outputa.txt +tname="NASA9poly_test" + +################################################################# +# +################################################################# +CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA + +CANTERA_BIN=${CANTERA_BIN:=../../bin} +./NASA9poly_test > output.txt +retnStat=$? +if [ $retnStat != "0" ] +then + temp_success="0" + echo "$tname ($tname test) returned with bad status, $retnStat, check output" +fi + +../../bin/exp3to2.sh output.txt > outputa.txt +diff -w outputa.txt output_blessed.txt > diff_test.out +retnStat=$? +if [ $retnStat = "0" ] +then + echo "successful diff comparison on $tname test" +else + echo "unsuccessful diff comparison on $tname test" + echo "FAILED" > csvCode.txt + temp_success="0" +fi + diff --git a/test_problems/nasa9_reader/.cvsignore b/test_problems/nasa9_reader/.cvsignore new file mode 100644 index 000000000..615011e8f --- /dev/null +++ b/test_problems/nasa9_reader/.cvsignore @@ -0,0 +1,10 @@ +Makefile +ck2cti.log +ct2ctml.log +diff_test.out +runtest +sample.cti +samplea.cti +sampleb.cti +testdest.xml +testdest2.xml diff --git a/test_problems/nasa9_reader/Makefile.in b/test_problems/nasa9_reader/Makefile.in new file mode 100644 index 000000000..ef75eba35 --- /dev/null +++ b/test_problems/nasa9_reader/Makefile.in @@ -0,0 +1,16 @@ +# +# $Revision$ +# $Author$ +# $Date$ +# +# +all: + +test: + ./runtest + +clean: + ../../bin/rm_cvsignore + +depends: + diff --git a/test_problems/nasa9_reader/runtest.in b/test_problems/nasa9_reader/runtest.in new file mode 100755 index 000000000..b95043b55 --- /dev/null +++ b/test_problems/nasa9_reader/runtest.in @@ -0,0 +1,41 @@ +#!/bin/sh +# $Id$ +# +echo " " +echo "***************************************************" +echo " Testing CK2CTI on NASA9 Thermodynamics : using the build/bin version of ck2cti" +echo "***************************************************" +echo " " +BINDIR=@buildbin@ +CK2CTI=$BINDIR/ck2cti +/bin/rm -f sample.cti +echo "...Test 1: Converting file sample.inp..." +$CK2CTI -i ./sample.inp -id sample -t sampleData.inp +# +# strip out variably dated stuff +# +cat sample.cti | sed '1,5s/^#.*$/#/' > samplea.cti +# +# Change all 3 character exponent expressions starting with 0 +# into 2 character exponent expressions +# (MSVC++ defaults to 3, and I can't figure out how to change +# this behavior). +# +../../bin/exp3to2.sh samplea.cti > sampleb.cti +# +# +diff sampleb.cti sample_blessed.cti > diff_test.out +retnStat=$? +# +if [ $retnStat = "0" ] +then + echo "Successful diff comparison on ck2cti test (nasa9_reader/sample.inp)" +else + echo "########################################################" + echo "Unsuccessful diff comparison on ck2cti test (nasa9_reader/sample.inp)" + echo " For more information, see files:" + echo " test_problems/nasa9_reader/diff_test.out" + echo " test_problems/nasa9_reader/sampleb.cti" + echo " test_problems/nasa9_reader/sample_blessed.cti" + echo "########################################################" +fi diff --git a/test_problems/nasa9_reader/sample.inp b/test_problems/nasa9_reader/sample.inp new file mode 100644 index 000000000..284f66c98 --- /dev/null +++ b/test_problems/nasa9_reader/sample.inp @@ -0,0 +1,10 @@ +! +! +! +! +ELEMENTS +O H Al Cl E Ar +END +SPECIES +ALCL3 e- AR +END diff --git a/test_problems/nasa9_reader/sample.xml b/test_problems/nasa9_reader/sample.xml new file mode 100644 index 000000000..072355abc --- /dev/null +++ b/test_problems/nasa9_reader/sample.xml @@ -0,0 +1,96 @@ + + + + + + + O H Al Cl E Ar + ALCL3 e- AR + + + 300.0 + 101325.0 + + + + + + + + + + + + Al:1 Cl:3 + Gurvich,1996a pt1 p173 pt2 p134. + + + + 7.750600970E+04, -1.440779717E+03, 1.401744141E+01, -6.381631240E-03, + 5.871674720E-06, -2.908872278E-09, 5.994050890E-13, -6.579343180E+04 + -4.494017799E+01 + + + + -1.378630916E+05, -5.579207290E+01, 1.004190387E+01, -1.682165339E-05, + 3.724664660E-09, -4.275526780E-13, 1.982341329E-17, -7.343407470E+04 + -2.045130429E+01 + + + + + + + E:1 + Ref-Species. Chase, 1998 3/82. + -1 + + + + 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02 + -1.172081224E+01 + + + + 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02 + -1.172081224E+01 + + + + 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02 + -1.172081224E+01 + + + + + + + Ar:1 + Ref-Elm. Moore,1971. Gordon,1999.. + + + + 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02 + 4.379674910E+00 + + + + 2.010538475E+01, -5.992661070E-02, 2.500069401E+00, -3.992141160E-08, + 1.205272140E-11, -1.819015576E-15, 1.078576636E-19, -7.449939610E+02 + 4.379180110E+00 + + + + -9.951265080E+08, 6.458887260E+05, -1.675894697E+02, 2.319933363E-02, + -1.721080911E-06, 6.531938460E-11, -9.740147729E-16, -5.078300340E+06 + 1.465298484E+03 + + + + + + diff --git a/test_problems/nasa9_reader/sampleData.inp b/test_problems/nasa9_reader/sampleData.inp new file mode 100644 index 000000000..b7c5af223 --- /dev/null +++ b/test_problems/nasa9_reader/sampleData.inp @@ -0,0 +1,35 @@ +thermo NASA9 + 200.00 1000.00 6000.00 20000. 3/19/02 +e- Ref-Species. Chase, 1998 3/82. + 3 912/98 E 1.00 0.00 0.00 0.00 0.00 0.000548579903 0.000 + 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 + 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 + 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 +ALCL3 Gurvich,1996a pt1 p173 pt2 p134. + 2 tpis96 Al 1.00Cl 3.00 0.00 0.00 0.00 0 133.3405380 -584678.863 + 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803 + 7.750600970D+04-1.440779717D+03 1.401744141D+01-6.381631240D-03 5.871674720D-06 +-2.908872278D-09 5.994050890D-13 -6.579343180D+04-4.494017799D+01 + 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803 +-1.378630916D+05-5.579207290D+01 1.004190387D+01-1.682165339D-05 3.724664660D-09 +-4.275526780D-13 1.982341329D-17 -7.343407470D+04-2.045130429D+01 +AR Ref-Elm. Moore,1971. Gordon,1999.. + 3 g 3/98 Ar 1.00 0.00 0.00 0.00 0.00 0 39.9480000 0.000 + 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 + 0.000000000D+00 0.000000000D+00 -7.453750000D+02 4.379674910D+00 + 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 + 2.010538475D+01-5.992661070D-02 2.500069401D+00-3.992141160D-08 1.205272140D-11 +-1.819015576D-15 1.078576636D-19 -7.449939610D+02 4.379180110D+00 + 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 +-9.951265080D+08 6.458887260D+05-1.675894697D+02 2.319933363D-02-1.721080911D-06 + 6.531938460D-11-9.740147729D-16 -5.078300340D+06 1.465298484D+03 +END + + diff --git a/test_problems/nasa9_reader/sample_blessed.cti b/test_problems/nasa9_reader/sample_blessed.cti new file mode 100644 index 000000000..406e8a3f0 --- /dev/null +++ b/test_problems/nasa9_reader/sample_blessed.cti @@ -0,0 +1,70 @@ +# +# +# +# +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "sample", + elements = " O H Al Cl E Ar ", + species = """ ALCL3 e- AR """, + reactions = "all", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "ALCL3", + atoms = " Al:1 Cl:3 ", + thermo = ( + NASA9( [ 200.00, 1000.00], [ 7.750600970E+04, -1.440779717E+03, 1.401744141E+01, + -6.381631240E-03, 5.871674720E-06, -2.908872278E-09, + 5.994050890E-13, -6.579343180E+04, -4.494017799E+01] ), + NASA9( [ 1000.00, 6000.00], [ -1.378630916E+05, -5.579207290E+01, 1.004190387E+01, + -1.682165339E-05, 3.724664660E-09, -4.275526780E-13, + 1.982341329E-17, -7.343407470E+04, -2.045130429E+01] ) + ), + note = " Gurvich,1996a pt1 p173 pt2 p134." + ) + +species(name = "e-", + atoms = " E:1 ", + thermo = ( + NASA9( [ 298.15, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, -1.172081224E+01] ), + NASA9( [ 1000.00, 6000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, -1.172081224E+01] ), + NASA9( [ 6000.00, 20000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, -1.172081224E+01] ) + ), + note = " Ref-Species. Chase, 1998 3/82. " + ) + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA9( [ 200.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.379674910E+00] ), + NASA9( [ 1000.00, 6000.00], [ 2.010538475E+01, -5.992661070E-02, 2.500069401E+00, + -3.992141160E-08, 1.205272140E-11, -1.819015576E-15, + 1.078576636E-19, -7.449939610E+02, 4.379180110E+00] ), + NASA9( [ 6000.00, 20000.00], [ -9.951265080E+08, 6.458887260E+05, -1.675894697E+02, + 2.319933363E-02, -1.721080911E-06, 6.531938460E-11, + -9.740147729E-16, -5.078300340E+06, 1.465298484E+03] ) + ), + note = " Ref-Elm. Moore,1971. Gordon,1999.. " + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#-------------------------------------------------------------------------------