mirror of
https://github.com/Cantera/cantera.git
synced 2025-02-25 18:55:29 -06:00
Added another test to add coverage to the ctml to xml treatment of
neg A coefficients.
This commit is contained in:
Harry Moffat
@@ -10,13 +10,17 @@ test_cathermo=@NEED_CATHERMO@
|
||||
|
||||
all:
|
||||
cd minDiamond; @MAKE@ all
|
||||
cd negATest; @MAKE@ all
|
||||
|
||||
test:
|
||||
cd minDiamond; @MAKE@ test
|
||||
cd negATest; @MAKE@ test
|
||||
|
||||
clean:
|
||||
$(RM) *.*~
|
||||
cd minDiamond; @MAKE@ clean
|
||||
cd negATest; @MAKE@ clean
|
||||
|
||||
depends:
|
||||
cd minDiamond; @MAKE@ depends
|
||||
cd negATest; @MAKE@ depends
|
||||
|
||||
23
test_problems/min_python/negATest/.cvsignore
Normal file
23
test_problems/min_python/negATest/.cvsignore
Normal file
@@ -0,0 +1,23 @@
|
||||
Makefile
|
||||
csvCode.txt
|
||||
diff_test.out
|
||||
output.txt
|
||||
runDiamond
|
||||
ct2ctml.log
|
||||
xml_diff_test.out
|
||||
.depends
|
||||
*.d
|
||||
.cttmp.py
|
||||
runDiamond.ilk
|
||||
diamondSurf.pdb
|
||||
diamonda.xml
|
||||
outputa.txt
|
||||
test.xml
|
||||
fracCoeff
|
||||
Sun*
|
||||
fraca.xml
|
||||
testdest.xml
|
||||
testdest2.xml
|
||||
negATest
|
||||
diff_xml.out
|
||||
noxNeg.xml
|
||||
113
test_problems/min_python/negATest/Makefile.in
Normal file
113
test_problems/min_python/negATest/Makefile.in
Normal file
@@ -0,0 +1,113 @@
|
||||
#!/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 = negATest
|
||||
|
||||
# the object files to be linked together. List those generated from Fortran
|
||||
# and from C/C++ separately
|
||||
OBJS = negATest.o
|
||||
|
||||
# Location of the current build. Will assume that tests are run
|
||||
# in the source directory tree location
|
||||
src_dir_tree = 1
|
||||
|
||||
# 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
|
||||
|
||||
# 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) $(CXX_FLAGS)
|
||||
|
||||
# How to compile the dependency file
|
||||
.cpp.d:
|
||||
g++ -MM -I$(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_LIBDIR)/libcantera.a
|
||||
$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
|
||||
$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
|
||||
$(LCXX_END_LIBS)
|
||||
|
||||
# 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@ $(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 )
|
||||
|
||||
113
test_problems/min_python/negATest/negATest.cpp
Normal file
113
test_problems/min_python/negATest/negATest.cpp
Normal file
@@ -0,0 +1,113 @@
|
||||
|
||||
/*
|
||||
* $Author$
|
||||
* $Date$
|
||||
* $Revision$
|
||||
*
|
||||
|
||||
*/
|
||||
#ifdef SRCDIRTREE
|
||||
#include "ct_defs.h"
|
||||
#include "ctml.h"
|
||||
#include "GasKinetics.h"
|
||||
#include "importCTML.h"
|
||||
#include "ThermoPhase.h"
|
||||
#include "InterfaceKinetics.h"
|
||||
#else
|
||||
#include "Cantera.h"
|
||||
#include "kernel/ct_defs.h"
|
||||
#include "kernel/ctml.h"
|
||||
#include "kernel/GasKinetics.h"
|
||||
#include "kernel/importCTML.h"
|
||||
#include "kernel/ThermoPhase.h"
|
||||
#include "kernel/InterfaceKinetics.h"
|
||||
#endif
|
||||
|
||||
using namespace Cantera;
|
||||
|
||||
#
|
||||
int main(int argc, char **argv) {
|
||||
try {
|
||||
int i;
|
||||
string infile = "noxNeg.cti";
|
||||
double x[20];
|
||||
double cdot[20], ddot[20];
|
||||
|
||||
XML_Node *xc = new XML_Node();
|
||||
string path = findInputFile(infile);
|
||||
ctml::get_CTML_Tree(xc, path);
|
||||
|
||||
XML_Node * const xg = xc->findNameID("phase", "air");
|
||||
ThermoPhase *gasTP = newPhase(*xg);
|
||||
int nsp = gasTP->nSpecies();
|
||||
cout << "Number of species = " << nsp << endl;
|
||||
|
||||
|
||||
vector<ThermoPhase *> phaseList;
|
||||
phaseList.push_back(gasTP);
|
||||
GasKinetics *iKin_ptr = new GasKinetics();
|
||||
importKinetics(*xg, phaseList, iKin_ptr);
|
||||
int nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
int iH2 = gasTP->speciesIndex("H2");
|
||||
int iH = gasTP->speciesIndex("H");
|
||||
int iO2 = gasTP->speciesIndex("O2");
|
||||
int iOH = gasTP->speciesIndex("OH");
|
||||
int iH2O = gasTP->speciesIndex("H2O");
|
||||
int iNH = gasTP->speciesIndex("NH");
|
||||
int iNO = gasTP->speciesIndex("NO");
|
||||
int iN2O = gasTP->speciesIndex("N2O");
|
||||
|
||||
for (i = 0; i < nsp; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
x[iH2O] = 1.0 /2.0;
|
||||
x[iOH] = 0.1 /2.0;
|
||||
x[iH] = 0.2 /2.0;
|
||||
x[iO2] = 0.3 /2.0;
|
||||
x[iH2] = 0.25 /2.0;
|
||||
x[iNH] = 0.05/2.0;
|
||||
x[iNO] = 0.05/2.0;
|
||||
x[iN2O] = 0.05/2.0;
|
||||
|
||||
double p = OneAtm;
|
||||
|
||||
gasTP->setState_TPX(2000., p, x);
|
||||
|
||||
|
||||
double src[20];
|
||||
for (i = 0; i < 20; i++) src[i] = 0.0;
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
|
||||
for (i = 0; i < nsp; i++) {
|
||||
string sSt = gasTP->speciesName(i);
|
||||
printf("rop [ %d:%s ] = %g \n", i, sSt.c_str(), src[i]);
|
||||
}
|
||||
|
||||
int nReactions = iKin_ptr->nReactions();
|
||||
cout << "number of reactions = " << nReactions << endl;
|
||||
|
||||
double fwd_rop[20];
|
||||
double rev_rop[20];
|
||||
iKin_ptr->getFwdRatesOfProgress(fwd_rop);
|
||||
iKin_ptr->getRevRatesOfProgress(rev_rop);
|
||||
for (i = 0; i < nReactions; i++) {
|
||||
printf("fwd_rop[%3d] = %13g rev_rop[%3d] = %13g\n", i, fwd_rop[i],
|
||||
i, rev_rop[i]);
|
||||
}
|
||||
|
||||
|
||||
|
||||
iKin_ptr->getCreationRates(cdot);
|
||||
iKin_ptr->getDestructionRates(ddot);
|
||||
|
||||
|
||||
return 0;
|
||||
}
|
||||
catch (CanteraError) {
|
||||
showErrors(cerr);
|
||||
cerr << "program terminating." << endl;
|
||||
return -1;
|
||||
}
|
||||
}
|
||||
27
test_problems/min_python/negATest/negATest_blessed.out
Normal file
27
test_problems/min_python/negATest/negATest_blessed.out
Normal file
@@ -0,0 +1,27 @@
|
||||
Number of species = 12
|
||||
Number of reactions = 12
|
||||
rop [ 0:O ] = 0.447058
|
||||
rop [ 1:O2 ] = -0.0021443
|
||||
rop [ 2:N ] = 0
|
||||
rop [ 3:NO ] = -279.361
|
||||
rop [ 4:NO2 ] = 0.00214319
|
||||
rop [ 5:N2O ] = 278.914
|
||||
rop [ 6:N2 ] = 0.444906
|
||||
rop [ 7:NH ] = -279.359
|
||||
rop [ 8:H ] = 279.359
|
||||
rop [ 9:H2O ] = 0
|
||||
rop [ 10:NH2 ] = 0
|
||||
rop [ 11:AR ] = 0
|
||||
number of reactions = 12
|
||||
fwd_rop[ 0] = 479.304 rev_rop[ 0] = 97.94
|
||||
fwd_rop[ 1] = -128.201 rev_rop[ 1] = -26.1964
|
||||
fwd_rop[ 2] = 0 rev_rop[ 2] = 0
|
||||
fwd_rop[ 3] = -0 rev_rop[ 3] = -0
|
||||
fwd_rop[ 4] = 0 rev_rop[ 4] = 1.10334e-06
|
||||
fwd_rop[ 5] = 0 rev_rop[ 5] = 0
|
||||
fwd_rop[ 6] = 0 rev_rop[ 6] = 0
|
||||
fwd_rop[ 7] = 0 rev_rop[ 7] = 0
|
||||
fwd_rop[ 8] = 0 rev_rop[ 8] = 6.58595e-06
|
||||
fwd_rop[ 9] = 0.444906 rev_rop[ 9] = 0
|
||||
fwd_rop[ 10] = 0 rev_rop[ 10] = 0
|
||||
fwd_rop[ 11] = 0 rev_rop[ 11] = 0.00214319
|
||||
300
test_problems/min_python/negATest/noxNeg.cti
Normal file
300
test_problems/min_python/negATest/noxNeg.cti
Normal file
@@ -0,0 +1,300 @@
|
||||
#
|
||||
# Generated from file air.inp
|
||||
# by ck2cti on Mon Aug 25 09:52:58 2003
|
||||
#
|
||||
# Transport data from file ../transport/gri30_tran.dat.
|
||||
|
||||
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
|
||||
|
||||
|
||||
ideal_gas(name = "air",
|
||||
elements = " O H N Ar ",
|
||||
species = """ O O2 N NO NO2 N2O N2 NH H H2O NH2 AR """,
|
||||
reactions = "all",
|
||||
transport = "Mix",
|
||||
initial_state = state(temperature = 900.0,
|
||||
pressure = OneAtm, mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') )
|
||||
|
||||
|
||||
#-------------------------------------------------------------------------------
|
||||
# Species data
|
||||
#-------------------------------------------------------------------------------
|
||||
|
||||
species(name = "O",
|
||||
atoms = " O:1 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
|
||||
6.643063960E-06, -6.128066240E-09, 2.112659710E-12,
|
||||
2.912225920E+04, 2.051933460E+00] ),
|
||||
NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
|
||||
4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
|
||||
2.921757910E+04, 4.784338640E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "atom",
|
||||
diam = 2.75,
|
||||
well_depth = 80.00),
|
||||
note = "L 1/90"
|
||||
)
|
||||
|
||||
species(name = "O2",
|
||||
atoms = " O:2 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
|
||||
9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
|
||||
-1.063943560E+03, 3.657675730E+00] ),
|
||||
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
|
||||
-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
|
||||
-1.088457720E+03, 5.453231290E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "linear",
|
||||
diam = 3.46,
|
||||
well_depth = 107.40,
|
||||
polar = 1.60,
|
||||
rot_relax = 3.80),
|
||||
note = "TPIS89"
|
||||
)
|
||||
|
||||
species(name = "N",
|
||||
atoms = " N:1 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
5.610463700E+04, 4.193908700E+00] ),
|
||||
NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04,
|
||||
-1.190236900E-07, 3.022624500E-11, -2.036098200E-15,
|
||||
5.613377300E+04, 4.649609600E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "atom",
|
||||
diam = 3.30,
|
||||
well_depth = 71.40),
|
||||
note = "L 6/88"
|
||||
)
|
||||
|
||||
species(name = "NO",
|
||||
atoms = " N:1 O:1 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03,
|
||||
1.104102200E-05, -9.336135400E-09, 2.803577000E-12,
|
||||
9.844623000E+03, 2.280846400E+00] ),
|
||||
NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03,
|
||||
-4.291704800E-07, 6.945766900E-11, -4.033609900E-15,
|
||||
9.920974600E+03, 6.369302700E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "linear",
|
||||
diam = 3.62,
|
||||
well_depth = 97.53,
|
||||
polar = 1.76,
|
||||
rot_relax = 4.00),
|
||||
note = "RUS 78"
|
||||
)
|
||||
|
||||
species(name = "NO2",
|
||||
atoms = " N:1 O:2 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03,
|
||||
1.665781200E-05, -2.047542600E-08, 7.835056400E-12,
|
||||
2.896617900E+03, 6.311991700E+00] ),
|
||||
NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03,
|
||||
-8.280690600E-07, 1.574751000E-10, -1.051089500E-14,
|
||||
2.316498300E+03, -1.174169500E-01] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "nonlinear",
|
||||
diam = 3.50,
|
||||
well_depth = 200.00,
|
||||
rot_relax = 1.00),
|
||||
note = "L 7/88"
|
||||
)
|
||||
|
||||
species(name = "N2O",
|
||||
atoms = " N:2 O:1 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02,
|
||||
-1.367131900E-05, 9.681980600E-09, -2.930718200E-12,
|
||||
8.741774400E+03, 1.075799200E+01] ),
|
||||
NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03,
|
||||
-9.585087400E-07, 1.600071200E-10, -9.775230300E-15,
|
||||
8.073404800E+03, -2.201720700E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "linear",
|
||||
diam = 3.83,
|
||||
well_depth = 232.40,
|
||||
rot_relax = 1.00),
|
||||
note = "L 7/88"
|
||||
)
|
||||
|
||||
species(name = "N2",
|
||||
atoms = " N:2 ",
|
||||
thermo = (
|
||||
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
|
||||
-3.963222000E-06, 5.641515000E-09, -2.444854000E-12,
|
||||
-1.020899900E+03, 3.950372000E+00] ),
|
||||
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
|
||||
-5.684760000E-07, 1.009703800E-10, -6.753351000E-15,
|
||||
-9.227977000E+02, 5.980528000E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "linear",
|
||||
diam = 3.62,
|
||||
well_depth = 97.53,
|
||||
polar = 1.76,
|
||||
rot_relax = 4.00),
|
||||
note = "121286"
|
||||
)
|
||||
|
||||
species(name = "NH",
|
||||
atoms = " N:1 H:1 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04,
|
||||
-1.489048400E-06, 2.481644200E-09, -1.035696700E-12,
|
||||
4.188062900E+04, 1.848327800E+00] ),
|
||||
NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03,
|
||||
-4.247804700E-07, 7.834850100E-11, -5.504447000E-15,
|
||||
4.212084800E+04, 5.740779900E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "linear",
|
||||
diam = 2.65,
|
||||
well_depth = 80.00,
|
||||
rot_relax = 4.00),
|
||||
note = "And94: Obtained from grimech"
|
||||
)
|
||||
|
||||
species(name = "H",
|
||||
atoms = " H:1 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
|
||||
-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
|
||||
2.547365990E+04, -4.466828530E-01] ),
|
||||
NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
|
||||
1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
|
||||
2.547365990E+04, -4.466829140E-01] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "atom",
|
||||
diam = 2.05,
|
||||
well_depth = 145.00),
|
||||
note = "L 7/88"
|
||||
)
|
||||
|
||||
species(name = "H2O",
|
||||
atoms = " H:2 O:1 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03,
|
||||
6.520402110E-06, -5.487970620E-09, 1.771978170E-12,
|
||||
-3.029372670E+04, -8.490322080E-01] ),
|
||||
NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03,
|
||||
-1.640725180E-07, -9.704198700E-11, 1.682009920E-14,
|
||||
-3.000429710E+04, 4.966770100E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "nonlinear",
|
||||
diam = 2.60,
|
||||
well_depth = 572.40,
|
||||
dipole = 1.84,
|
||||
rot_relax = 4.00),
|
||||
note = "L 8/89"
|
||||
)
|
||||
|
||||
species(name = "NH2",
|
||||
atoms = " N:1 H:2 ",
|
||||
thermo = (
|
||||
NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03,
|
||||
7.106834800E-06, -5.611519700E-09, 1.644071700E-12,
|
||||
2.188591000E+04, -1.418424800E-01] ),
|
||||
NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03,
|
||||
-9.339080400E-07, 1.370295300E-10, -7.920614400E-15,
|
||||
2.217195700E+04, 6.520416300E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "nonlinear",
|
||||
diam = 2.65,
|
||||
well_depth = 80.00,
|
||||
polar = 2.26,
|
||||
rot_relax = 4.00),
|
||||
note = "And89"
|
||||
)
|
||||
|
||||
|
||||
|
||||
|
||||
species(name = "AR",
|
||||
atoms = " Ar:1 ",
|
||||
thermo = (
|
||||
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
-7.453750000E+02, 4.366000000E+00] ),
|
||||
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
-7.453750000E+02, 4.366000000E+00] )
|
||||
),
|
||||
transport = gas_transport(
|
||||
geom = "atom",
|
||||
diam = 3.33,
|
||||
well_depth = 136.50),
|
||||
note = "120186"
|
||||
)
|
||||
|
||||
|
||||
|
||||
#-------------------------------------------------------------------------------
|
||||
# Reeaction 77
|
||||
# 10.5, 9 (a)
|
||||
# Miller & Melius, 24th Symp. on Comb., 1992.
|
||||
reaction( "NH + NO <=> N2O + H", [2.94000E+14, -0.4, 0],
|
||||
options = ["duplicate"])
|
||||
# Reaction 78
|
||||
reaction( "NH + NO <=> N2O + H", [-2.16000E+13, -0.23, 0],
|
||||
options = ["negative_A", "duplicate"])
|
||||
|
||||
# Second Reaction:
|
||||
# Reaction 90
|
||||
# 10.6, 9 (b)
|
||||
# Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994.
|
||||
reaction( "NH2 + NO <=> N2 + H2O", [1.30000E+16, -1.25, 0],
|
||||
options = ["duplicate"])
|
||||
|
||||
# Reaction 91
|
||||
reaction( "NH2 + NO <=> N2 + H2O", [-2.80000E+13, -0.55, 0],
|
||||
options = ["negative_A", "duplicate"])
|
||||
|
||||
#-------------------------------------------------------------------------------
|
||||
|
||||
|
||||
# Reaction 1
|
||||
three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0],
|
||||
efficiencies = " AR:0.83 ")
|
||||
|
||||
# Reaction 2
|
||||
reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355])
|
||||
|
||||
# Reaction 3
|
||||
reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500])
|
||||
|
||||
# Reaction 4
|
||||
reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810])
|
||||
|
||||
# Reaction 5
|
||||
reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150])
|
||||
|
||||
# Reaction 6
|
||||
falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)",
|
||||
kf = [7.91000E+10, 0, 56020],
|
||||
kf0 = [6.37000E+14, 0, 56640],
|
||||
efficiencies = " AR:0.625 ")
|
||||
|
||||
# Reaction 7
|
||||
three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0],
|
||||
efficiencies = " AR:0.7 ")
|
||||
|
||||
# Reaction 8
|
||||
reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240])
|
||||
|
||||
|
||||
|
||||
|
||||
514
test_problems/min_python/negATest/noxNeg_blessed.xml
Normal file
514
test_problems/min_python/negATest/noxNeg_blessed.xml
Normal file
@@ -0,0 +1,514 @@
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase air -->
|
||||
<phase dim="3" id="air">
|
||||
<elementArray datasrc="elements.xml">O H N Ar </elementArray>
|
||||
<speciesArray datasrc="#species_data">O O2 N NO NO2 N2O N2 NH H H2O NH2 AR </speciesArray>
|
||||
<reactionArray datasrc="#reaction_data"/>
|
||||
<state>
|
||||
<temperature units="K">900.0</temperature>
|
||||
<pressure units="Pa">101325.0</pressure>
|
||||
<moleFractions>O2:0.21, N2:0.78, AR:0.01</moleFractions>
|
||||
</state>
|
||||
<thermo model="IdealGas"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="Mix"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray>O:1 </atomArray>
|
||||
<note>L 1/90</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
|
||||
2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
|
||||
1.228336910E-15, 2.921757910E+04, 4.784338640E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.750</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species O2 -->
|
||||
<species name="O2">
|
||||
<atomArray>O:2 </atomArray>
|
||||
<note>TPIS89</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
|
||||
3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
|
||||
-2.167177940E-14, -1.088457720E+03, 5.453231290E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K">107.400</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.460</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">1.600</polarizability>
|
||||
<rotRelax>3.800</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species N -->
|
||||
<species name="N">
|
||||
<atomArray>N:1 </atomArray>
|
||||
<note>L 6/88</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, 5.610463700E+04, 4.193908700E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11,
|
||||
-2.036098200E-15, 5.613377300E+04, 4.649609600E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">71.400</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.300</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species NO -->
|
||||
<species name="NO">
|
||||
<atomArray>O:1 N:1 </atomArray>
|
||||
<note>RUS 78</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09,
|
||||
2.803577000E-12, 9.844623000E+03, 2.280846400E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11,
|
||||
-4.033609900E-15, 9.920974600E+03, 6.369302700E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K">97.530</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.620</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">1.760</polarizability>
|
||||
<rotRelax>4.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species NO2 -->
|
||||
<species name="NO2">
|
||||
<atomArray>O:2 N:1 </atomArray>
|
||||
<note>L 7/88</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08,
|
||||
7.835056400E-12, 2.896617900E+03, 6.311991700E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10,
|
||||
-1.051089500E-14, 2.316498300E+03, -1.174169500E-01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">nonlinear</string>
|
||||
<LJ_welldepth units="K">200.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.500</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>1.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species N2O -->
|
||||
<species name="N2O">
|
||||
<atomArray>O:1 N:2 </atomArray>
|
||||
<note>L 7/88</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09,
|
||||
-2.930718200E-12, 8.741774400E+03, 1.075799200E+01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10,
|
||||
-9.775230300E-15, 8.073404800E+03, -2.201720700E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K">232.400</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.830</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>1.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species N2 -->
|
||||
<species name="N2">
|
||||
<atomArray>N:2 </atomArray>
|
||||
<note>121286</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09,
|
||||
-2.444854000E-12, -1.020899900E+03, 3.950372000E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10,
|
||||
-6.753351000E-15, -9.227977000E+02, 5.980528000E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K">97.530</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.620</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">1.760</polarizability>
|
||||
<rotRelax>4.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species NH -->
|
||||
<species name="NH">
|
||||
<atomArray>H:1 N:1 </atomArray>
|
||||
<note>And94: Obtained from grimech</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.492908500E+00, 3.117919800E-04, -1.489048400E-06, 2.481644200E-09,
|
||||
-1.035696700E-12, 4.188062900E+04, 1.848327800E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.783692800E+00, 1.329843000E-03, -4.247804700E-07, 7.834850100E-11,
|
||||
-5.504447000E-15, 4.212084800E+04, 5.740779900E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.650</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>4.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<note>L 7/88</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
|
||||
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
|
||||
4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">145.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.050</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species H2O -->
|
||||
<species name="H2O">
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<note>L 8/89</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
|
||||
1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
|
||||
1.682009920E-14, -3.000429710E+04, 4.966770100E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">nonlinear</string>
|
||||
<LJ_welldepth units="K">572.400</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.600</LJ_diameter>
|
||||
<dipoleMoment units="Debye">1.840</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>4.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species NH2 -->
|
||||
<species name="NH2">
|
||||
<atomArray>H:2 N:1 </atomArray>
|
||||
<note>And89</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.204002900E+00, -2.106138500E-03, 7.106834800E-06, -5.611519700E-09,
|
||||
1.644071700E-12, 2.188591000E+04, -1.418424800E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.834742100E+00, 3.207308200E-03, -9.339080400E-07, 1.370295300E-10,
|
||||
-7.920614400E-15, 2.217195700E+04, 6.520416300E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">nonlinear</string>
|
||||
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A">2.650</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">2.260</polarizability>
|
||||
<rotRelax>4.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species AR -->
|
||||
<species name="AR">
|
||||
<atomArray>Ar:1 </atomArray>
|
||||
<note>120186</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 4.366000000E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 4.366000000E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">136.500</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.330</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0001">
|
||||
<equation>NH + NO [=] N2O + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.940000E+11</A>
|
||||
<b>-0.40000000000000002</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NH:1.0 NO:1</reactants>
|
||||
<products>H:1 N2O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction duplicate="yes" reversible="yes" negative_A="yes" id="0002">
|
||||
<equation>NH + NO [=] N2O + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>-2.160000E+10</A>
|
||||
<b>-0.23000000000000001</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NH:1.0 NO:1</reactants>
|
||||
<products>H:1 N2O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0003">
|
||||
<equation>NH2 + NO [=] N2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+13</A>
|
||||
<b>-1.25</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NO:1 NH2:1.0</reactants>
|
||||
<products>N2:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction duplicate="yes" reversible="yes" negative_A="yes" id="0004">
|
||||
<equation>NH2 + NO [=] N2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>-2.800000E+10</A>
|
||||
<b>-0.55000000000000004</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NO:1 NH2:1.0</reactants>
|
||||
<products>N2:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0005">
|
||||
<equation>2 O + M [=] O2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.200000E+11</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.83 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>O:2.0</reactants>
|
||||
<products>O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction reversible="yes" id="0006">
|
||||
<equation>N + NO [=] N2 + O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.700000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">355.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NO:1 N:1.0</reactants>
|
||||
<products>N2:1.0 O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction reversible="yes" id="0007">
|
||||
<equation>N + O2 [=] NO + O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>9.000000E+06</A>
|
||||
<b>1</b>
|
||||
<E units="cal/mol">6500.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>O2:1 N:1.0</reactants>
|
||||
<products>O:1 NO:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction reversible="yes" id="0008">
|
||||
<equation>N2O + O [=] N2 + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.400000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">10810.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>N2O:1.0 O:1</reactants>
|
||||
<products>N2:1.0 O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction reversible="yes" id="0009">
|
||||
<equation>N2O + O [=] 2 NO</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.900000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">23150.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>N2O:1.0 O:1</reactants>
|
||||
<products>NO:2.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction reversible="yes" type="falloff" id="0010">
|
||||
<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>7.910000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">56020.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A>6.370000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">56640.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.625 </efficiencies>
|
||||
<falloff type="Lindemann"/>
|
||||
</rateCoeff>
|
||||
<reactants>N2O:1.0</reactants>
|
||||
<products>N2:1.0 O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0011">
|
||||
<equation>NO + O + M [=] NO2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.060000E+14</A>
|
||||
<b>-1.4099999999999999</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.7 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>O:1 NO:1.0</reactants>
|
||||
<products>NO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction reversible="yes" id="0012">
|
||||
<equation>NO2 + O [=] NO + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.900000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-240.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>O:1 NO2:1.0</reactants>
|
||||
<products>O2:1 NO:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
44
test_problems/min_python/negATest/runtest
Executable file
44
test_problems/min_python/negATest/runtest
Executable file
@@ -0,0 +1,44 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="0"
|
||||
testName="negATest_cti"
|
||||
/bin/rm -f output.txt outputa.txt noxNeg.xml diff_test.out diff_xml.out
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./negATest > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="1"
|
||||
echo "$testName returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
diff -w noxNeg.xml noxNeg_blessed.xml > diff_xml.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $testName xml test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $testName xml test"
|
||||
echo 'FAILED' > csvCode.txt
|
||||
temp_success="1"
|
||||
fi
|
||||
|
||||
../../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt negATest_blessed.out > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $testName test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $testName test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="1"
|
||||
fi
|
||||
#
|
||||
Reference in New Issue
Block a user