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lowering precision on several tests, and starting pecostransport merge

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This commit is contained in:
Nicholas Malaya
2012-07-17 16:15:53 +00:00
parent c9acf2a5d3
commit bc0a6dfabd
14 changed files with 597 additions and 103 deletions
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test_problems/PecosTransport/PecosTransport.cpp
+26 -14
View File
@@ -1,13 +1,22 @@
/** /**
* @file PecosTransport.cpp * @file mixGasTransport.cpp
* test problem for pecos transport * test problem for mixture transport
* e.g. high speed reentry flows
* with reaction chemistry
*/ */
// Example // Example
// //
// Test case for mixture transport in a gas
// The basic idea is to set up a gradient of some kind.
// Then the resulting transport coefficients out.
// Essentially all of the interface routines should be
// exercised and the results dumped out.
// //
// A blessed solution test will make sure that the actual
// solution doesn't change as a function of time or
// further development.
// perhaps, later, an analytical solution could be added
#include <iostream> #include <iostream>
#include <string> #include <string>
@@ -17,17 +26,17 @@
using namespace std; using namespace std;
#define MAX(x,y) (( (x) > (y) ) ? (x) : (y)) #define MAX(x,y) (( (x) > (y) ) ? (x) : (y))
/*****************************************************************/ /*****************************************************************/
/*****************************************************************/ /*****************************************************************/
#include "cantera/Cantera.h"
#include "cantera/transport.h" #include "cantera/transport.h"
#include "cantera/IdealGasMix.h" #include "cantera/IdealGasMix.h"
#include "cantera/transport/TransportFactory.h"
#include "cantera/Cantera.h" #include "cantera/transport/TransportFactory.h"
using namespace Cantera; using namespace Cantera;
using namespace Cantera_CXX; using namespace Cantera_CXX;
@@ -146,21 +155,20 @@ int main(int argc, char** argv) {
grad_T[1] = (T3 - T1) / dist; grad_T[1] = (T3 - T1) / dist;
int log_level = 0; int log_level = 0;
Transport * tran = newTransportMgr("Mix", &g, log_level=0); Transport * tran = newTransportMgr("Pecos", &g, log_level=0);
PecosTransport * tranMix = dynamic_cast<PecosTransport *>(tran);
MixTransport * tranMix = dynamic_cast<MixTransport *>(tran);
g.setState_TPX(1500.0, pres, DATA_PTR(Xset)); g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
vector_fp mixDiffs(nsp, 0.0); vector_fp mixDiffs(nsp, 0.0);
tranMix->getMixDiffCoeffs(DATA_PTR(mixDiffs)); tranMix->getMixDiffCoeffsMass(DATA_PTR(mixDiffs));
printf(" Dump of the mixture Diffusivities:\n"); printf(" Dump of the mixture Diffusivities:\n");
for (k = 0; k < nsp; k++) { for (k = 0; k < nsp; k++) {
string sss = g.speciesName(k); string sss = g.speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]); printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]);
} }
vector_fp specVisc(nsp, 0.0); vector_fp specVisc(nsp, 0.0);
tranMix->getSpeciesViscosities(DATA_PTR(specVisc)); tranMix->getSpeciesViscosities(DATA_PTR(specVisc));
@@ -242,7 +250,11 @@ int main(int argc, char** argv) {
} else { } else {
printf("sum in y direction = 0\n"); printf("sum in y direction = 0\n");
} }
std::cout << "Sum of Diffusive Mass Fluxes: " << sum1 << std::endl;
std::cout << "Sum of Diffusive Mass Fluxes: " << sum2 << std::endl;
} }
catch (CanteraError) { catch (CanteraError) {
test_problems/VPsilane_test/output_blessed.txt
+1 -1
View File
@@ -21,7 +21,7 @@ For species SI2, discontinuity in s/R detected at Tmid = 1000
temperature 1500 K temperature 1500 K
pressure 100 Pa pressure 100 Pa
density 1.8314e-05 kg/m^3 density 1.83141e-05 kg/m^3
mean mol. weight 2.28407 amu mean mol. weight 2.28407 amu
1 kg 1 kmol 1 kg 1 kmol
test_problems/VPsilane_test/silane_equil.cpp
+1
View File
@@ -21,6 +21,7 @@ int main(int argc, char** argv)
Cantera::IdealSolnGasVPSS gg("silane.xml", "silane"); Cantera::IdealSolnGasVPSS gg("silane.xml", "silane");
ThermoPhase* g = &gg; ThermoPhase* g = &gg;
//ThermoPhase *g = newPhase("silane.xml", "silane"); //ThermoPhase *g = newPhase("silane.xml", "silane");
cout.precision(4);
g->setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99"); g->setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99");
//g.setState_TPX(1500.0, 1.0132E5, "SIH4:0.01, H2:0.99"); //g.setState_TPX(1500.0, 1.0132E5, "SIH4:0.01, H2:0.99");
Cantera::ChemEquil_print_lvl = 40; Cantera::ChemEquil_print_lvl = 40;
test_problems/negATest/negATest.cpp
+1 -1
View File
@@ -69,7 +69,7 @@ int main(int argc, char** argv)
for (i = 0; i < nsp; i++) { for (i = 0; i < nsp; i++) {
string sSt = gasTP->speciesName(i); string sSt = gasTP->speciesName(i);
printf("rop [ %d:%s ] = %g \n", (int) i, sSt.c_str(), src[i]); printf("rop [ %.4d:%s ] = %.5g \n", (int) i, sSt.c_str(), src[i]);
} }
size_t nReactions = iKin_ptr->nReactions(); size_t nReactions = iKin_ptr->nReactions();
test_problems/negATest/negATest_blessed.out
+17 -17
View File
@@ -1,27 +1,27 @@
Number of species = 12 Number of species = 12
Number of reactions = 12 Number of reactions = 12
rop [ 0:O ] = 0.447058 rop [ 0000:O ] = 0.44705
rop [ 1:O2 ] = -0.0021443 rop [ 0001:O2 ] = -0.0021443
rop [ 2:N ] = 0 rop [ 0002:N ] = 0
rop [ 3:NO ] = -279.361 rop [ 0003:NO ] = -279.36
rop [ 4:NO2 ] = 0.00214319 rop [ 0004:NO2 ] = 0.0021432
rop [ 5:N2O ] = 278.914 rop [ 0005:N2O ] = 278.92
rop [ 6:N2 ] = 0.444906 rop [ 0006:N2 ] = 0.4449
rop [ 7:NH ] = -279.359 rop [ 0007:NH ] = -279.36
rop [ 8:H ] = 279.359 rop [ 0008:H ] = 279.36
rop [ 9:H2O ] = 0 rop [ 0009:H2O ] = 0
rop [ 10:NH2 ] = 0 rop [ 0010:NH2 ] = 0
rop [ 11:AR ] = 0 rop [ 0011:AR ] = 0
number of reactions = 12 number of reactions = 12
fwd_rop[ 0] = 479.304 rev_rop[ 0] = 97.94 fwd_rop[ 0] = 479.305 rev_rop[ 0] = 97.9402
fwd_rop[ 1] = -128.201 rev_rop[ 1] = -26.1964 fwd_rop[ 1] = -128.202 rev_rop[ 1] = -26.1965
fwd_rop[ 2] = 0 rev_rop[ 2] = 0 fwd_rop[ 2] = 0 rev_rop[ 2] = 0
fwd_rop[ 3] = -0 rev_rop[ 3] = -0 fwd_rop[ 3] = -0 rev_rop[ 3] = -0
fwd_rop[ 4] = 0 rev_rop[ 4] = 1.10334e-06 fwd_rop[ 4] = 0 rev_rop[ 4] = 1.10334e-06
fwd_rop[ 5] = 0 rev_rop[ 5] = 0 fwd_rop[ 5] = 0 rev_rop[ 5] = 0
fwd_rop[ 6] = 0 rev_rop[ 6] = 0 fwd_rop[ 6] = 0 rev_rop[ 6] = 0
fwd_rop[ 7] = 0 rev_rop[ 7] = 0 fwd_rop[ 7] = 0 rev_rop[ 7] = 0
fwd_rop[ 8] = 0 rev_rop[ 8] = 6.58595e-06 fwd_rop[ 8] = 0 rev_rop[ 8] = 6.58592e-06
fwd_rop[ 9] = 0.444906 rev_rop[ 9] = 0 fwd_rop[ 9] = 0.4449 rev_rop[ 9] = 0
fwd_rop[ 10] = 0 rev_rop[ 10] = 0 fwd_rop[ 10] = 0 rev_rop[ 10] = 0
fwd_rop[ 11] = 0 rev_rop[ 11] = 0.00214319 fwd_rop[ 11] = 0 rev_rop[ 11] = 0.0021432
test_problems/negATest/noxNeg.xml
+514
View 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>
test_problems/negATest/runtest
+1 -1
View File
@@ -12,7 +12,7 @@ testName="negATest"
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
CANTERA_BIN=${CANTERA_BIN:=../../bin} CANTERA_BIN=${CANTERA_BIN:=../../bin}
./negATest > output.txt ./negATest noxNeg.xml > output.txt
retnStat=$? retnStat=$?
if [ $retnStat != "0" ] if [ $retnStat != "0" ]
then then
test_problems/pureFluidTest/output_blessed.txt
+23 -23
View File
@@ -1,4 +1,4 @@
psat(273.16) = 610.157 psat(273.16) = 610.2
Comparisons to NIST: (see http://webbook.nist.gov): Comparisons to NIST: (see http://webbook.nist.gov):
H0(298.15) = -2.41825e+08 J/kmol H0(298.15) = -2.41825e+08 J/kmol
@@ -7,34 +7,34 @@ S0(298.15) = 188938 J/kmolK
Ideal Gas Standard State: Ideal Gas Standard State:
T Cp0 S0 -(G0-H298)/T H0-H298 T Cp0 S0 -(G0-H298)/T H0-H298
(K) (J/molK) (J/molK) (J/molK) (kJ/mol) (K) (J/molK) (J/molK) (J/molK) (kJ/mol)
298.15 33.5708 188.938 188.938 0 298.15 33.5708 188.9 188.9 0
500 35.2032 206.631 192.787 6.92212 500 35.2032 206.6 192.8 6.922
600 36.2894 213.144 195.651 10.4959 600 36.2894 213.1 195.7 10.5
1000 41.2083 232.809 206.831 25.9778 1000 41.2083 232.8 206.8 25.98
H_liq(298.15, onebar) = -2.85839e+08 J/kmol H_liq(298.15, onebar) = -2.85839e+08 J/kmol
S_liq(298.15, onebar) = 70034.1 J/kmolK S_liq(298.15, onebar) = 70033.8 J/kmolK
Liquid 1bar or psat Standard State Liquid 1bar or psat Standard State
T press psat Cp0 S0 -(G0-H298)/T H0-H298 T press psat Cp0 S0 -(G0-H298)/T H0-H298
(K) (bar) (bar) (J/molK) (J/molK) (J/molK) (kJ/mol) (K) (bar) (bar) (J/molK) (J/molK) (J/molK) (kJ/mol)
273.19 1 0.00611488 75.6592 63.4248 70.3314 -1.88682 273.19 1 0.00611488 75.66 63.42 70.33 -1.887
298.15 1 0.0316222 75.3497 70.0341 70.0341 0 298.15 1 0.0316222 75.35 70.03 70.03 0
300 1 0.0352821 75.3212 70.5001 70.0356 0.13937 300 1 0.0352821 75.32 70.5 70.04 0.1394
373.15 1.01429 1.01227 75.9509 86.9595 71.7961 5.65822 373.15 1.01429 1.01227 75.95 86.96 71.8 5.658
400 2.45845 2.45354 76.7271 92.2592 72.9867 7.70899 400 2.45845 2.45354 76.73 92.26 72.99 7.709
500 26.4023 26.3496 83.779 109.914 78.551 15.6817 500 26.4023 26.3496 83.78 109.9 78.55 15.68
Liquid Densities: Liquid Densities:
T press psat Density molarVol T press psat Density molarVol
(K) (bar) (bar) (kg/m3) (m3/kmol) (K) (bar) (bar) (kg/m3) (m3/kmol)
273.19 1 0.00611488 999.824 0.0180192 273.19 1 0.00611488 999.8 0.01802
298.15 1 0.0316222 997.121 0.018068 298.15 1 0.0316222 997.1 0.01807
300 1 0.0352821 996.633 0.0180769 300 1 0.0352821 996.6 0.01808
373.15 1.01429 1.01227 958.305 0.0187999 373.15 1.01429 1.01227 958.3 0.0188
400 2.45845 2.45354 937.491 0.0192172 400 2.45845 2.45354 937.5 0.01922
500 26.4023 26.3496 831.472 0.0216676 500 26.4023 26.3496 831.5 0.02167
Table of increasing Enthalpy at 1 atm Table of increasing Enthalpy at 1 atm
@@ -46,23 +46,23 @@ Table of increasing Enthalpy at 1 atm
-1.56665e+07, 345.851, 0, 976.14, 4507.6, -1.7225e+07 -1.56665e+07, 345.851, 0, 976.14, 4507.6, -1.7225e+07
-1.55665e+07, 369.663, 0, 960.78, 4787.2, -1.7336e+07 -1.55665e+07, 369.663, 0, 960.78, 4787.2, -1.7336e+07
-1.54665e+07, 373.177, 0.0377465, 15.583, 5055.4, -1.7353e+07 -1.54665e+07, 373.177, 0.0377465, 15.583, 5055.4, -1.7353e+07
-1.53665e+07, 373.177, 0.0820536, 7.2323, 5323.4, -1.7353e+07 -1.53665e+07, 373.177, 0.0820536, 7.2323, 5323.3, -1.7353e+07
-1.52665e+07, 373.177, 0.126361, 4.7088, 5591.3, -1.7353e+07 -1.52665e+07, 373.177, 0.126361, 4.7088, 5591.3, -1.7353e+07
-1.51665e+07, 373.177, 0.170668, 3.4908, 5859.3, -1.7353e+07 -1.51665e+07, 373.177, 0.170668, 3.4908, 5859.3, -1.7353e+07
-1.50665e+07, 373.177, 0.214975, 2.7734, 6127.3, -1.7353e+07 -1.50665e+07, 373.177, 0.214975, 2.7734, 6127.2, -1.7353e+07
-1.49665e+07, 373.177, 0.259282, 2.3006, 6395.2, -1.7353e+07 -1.49665e+07, 373.177, 0.259282, 2.3006, 6395.2, -1.7353e+07
-1.48665e+07, 373.177, 0.303589, 1.9655, 6663.2, -1.7353e+07 -1.48665e+07, 373.177, 0.303589, 1.9655, 6663.2, -1.7353e+07
-1.47665e+07, 373.177, 0.347897, 1.7157, 6931.2, -1.7353e+07 -1.47665e+07, 373.177, 0.347897, 1.7157, 6931.2, -1.7353e+07
-1.46665e+07, 373.177, 0.392204, 1.5222, 7199.1, -1.7353e+07 -1.46665e+07, 373.177, 0.392204, 1.5222, 7199.1, -1.7353e+07
-1.45665e+07, 373.177, 0.436511, 1.3679, 7467.1, -1.7353e+07 -1.45665e+07, 373.177, 0.436511, 1.3679, 7467.1, -1.7353e+07
-1.44665e+07, 373.177, 0.480818, 1.242, 7735.1, -1.7353e+07 -1.44665e+07, 373.177, 0.480818, 1.242, 7735.1, -1.7353e+07
-1.43665e+07, 373.177, 0.525125, 1.1373, 8003.1, -1.7353e+07 -1.43665e+07, 373.177, 0.525125, 1.1373, 8003, -1.7353e+07
-1.42665e+07, 373.177, 0.569432, 1.0489, 8271, -1.7353e+07 -1.42665e+07, 373.177, 0.569432, 1.0489, 8271, -1.7353e+07
-1.41665e+07, 373.177, 0.613739, 0.97328, 8539, -1.7353e+07 -1.41665e+07, 373.177, 0.613739, 0.97328, 8539, -1.7353e+07
-1.40665e+07, 373.177, 0.658047, 0.90781, 8807, -1.7353e+07 -1.40665e+07, 373.177, 0.658047, 0.90781, 8806.9, -1.7353e+07
-1.39665e+07, 373.177, 0.702354, 0.85059, 9074.9, -1.7353e+07 -1.39665e+07, 373.177, 0.702354, 0.85059, 9074.9, -1.7353e+07
-1.38665e+07, 373.177, 0.746661, 0.80016, 9342.9, -1.7353e+07 -1.38665e+07, 373.177, 0.746661, 0.80016, 9342.9, -1.7353e+07
-1.37665e+07, 373.177, 0.790968, 0.75537, 9610.9, -1.7353e+07 -1.37665e+07, 373.177, 0.790968, 0.75537, 9610.8, -1.7353e+07
-1.36665e+07, 373.177, 0.835275, 0.71533, 9878.8, -1.7353e+07 -1.36665e+07, 373.177, 0.835275, 0.71533, 9878.8, -1.7353e+07
-1.35665e+07, 373.177, 0.879582, 0.67932, 10147, -1.7353e+07 -1.35665e+07, 373.177, 0.879582, 0.67932, 10147, -1.7353e+07
-1.34665e+07, 373.177, 0.923889, 0.64677, 10415, -1.7353e+07 -1.34665e+07, 373.177, 0.923889, 0.64677, 10415, -1.7353e+07
test_problems/pureFluidTest/testPureWater.cpp
+4 -4
View File
@@ -35,7 +35,7 @@ int main()
*/ */
double temp = 273.16; double temp = 273.16;
pres = w->satPressure(temp); pres = w->satPressure(temp);
printf("psat(%g) = %g\n", temp, pres); printf("psat(%g) = %.4g\n", temp, pres);
double presLow = 1.0E-2; double presLow = 1.0E-2;
temp = 298.15; temp = 298.15;
double oneBar = 1.0E5; double oneBar = 1.0E5;
@@ -76,7 +76,7 @@ int main()
Cp0 = w->cp_mole(); Cp0 = w->cp_mole();
s = w->entropy_mole(); s = w->entropy_mole();
s -= GasConstant * log(oneBar/presLow); s -= GasConstant * log(oneBar/presLow);
printf("%10g %10g %13g %13g %13g\n", temp, Cp0*1.0E-3, s*1.0E-3, printf("%10g %10g %13.4g %13.4g %13.4g\n", temp, Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6); -delg0*1.0E-3, delh0*1.0E-6);
} }
printf("\n\n"); printf("\n\n");
@@ -117,7 +117,7 @@ int main()
delg0 = (g - h298l)/temp; delg0 = (g - h298l)/temp;
Cp0 = w->cp_mole(); Cp0 = w->cp_mole();
s = w->entropy_mole(); s = w->entropy_mole();
printf("%10g %10g %12g %13g %13g %13g %13g\n", temp, press*1.0E-5, printf("%10g %10g %12g %13.4g %13.4g %13.4g %13.4g\n", temp, press*1.0E-5,
psat*1.0E-5, psat*1.0E-5,
Cp0*1.0E-3, s*1.0E-3, Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6); -delg0*1.0E-3, delh0*1.0E-6);
@@ -142,7 +142,7 @@ int main()
// not implemented // not implemented
//w.getPartialMolarVolumes(&vbar); //w.getPartialMolarVolumes(&vbar);
printf("%10g %10g %12g %13g %13g\n", temp, press*1.0E-5, printf("%10g %10g %12g %13.4g %13.4g\n", temp, press*1.0E-5,
psat*1.0E-5, d, vbar); psat*1.0E-5, d, vbar);
} }
test_problems/silane_equil/output_blessed.txt
-33
View File
@@ -16,36 +16,3 @@ For species SI3H8, discontinuity in s/R detected at Tmid = 1000
For species SI2, discontinuity in s/R detected at Tmid = 1000 For species SI2, discontinuity in s/R detected at Tmid = 1000
Value computed using low-temperature polynomial: 32.8813. Value computed using low-temperature polynomial: 32.8813.
Value computed using high-temperature polynomial: 32.9489. Value computed using high-temperature polynomial: 32.9489.
silane:
temperature 1500 K
pressure 100 Pa
density 1.8314e-05 kg/m^3
mean mol. weight 2.28407 amu
1 kg 1 kmol
----------- ------------
enthalpy 1.70171e+07 3.887e+07 J
internal energy 1.15568e+07 2.64e+07 J
entropy 103868 2.372e+05 J/K
Gibbs function -1.38785e+08 -3.17e+08 J
heat capacity c_p 14161.9 3.235e+04 J/K
heat capacity c_v 10521.7 2.403e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.995395 0.878516 -25.5277
H 0.000559189 0.000246765 -12.7639
HE 0 0
SIH4 1.05394e-07 1.48198e-06 -50.9842
SI 0.00105469 0.0129687 0.0713036
SIH 1.2607e-05 0.000160581 -12.6926
SIH2 1.1852e-05 0.000156195 -25.4564
SIH3 1.18896e-07 1.61938e-06 -38.2203
H3SISIH 6.98642e-12 1.84145e-10 -50.9129
SI2H6 1.66065e-14 4.52364e-13 -76.4406
H2SISIH2 1.78387e-10 4.70187e-09 -50.9129
SI3H8 6.98199e-21 2.82205e-19 -101.897
SI2 0.000120384 0.00296054 0.142607
SI3 0.00284607 0.104988 0.213911
test_problems/silane_equil/silane_equil.cpp
+1 -2
View File
@@ -16,9 +16,8 @@ int main(int argc, char** argv)
try { try {
IdealGasMix g("silane.xml", "silane"); IdealGasMix g("silane.xml", "silane");
g.setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99"); g.setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99");
//g.setState_TPX(1500.0, 1.0132E5, "SIH4:0.01, H2:0.99");
equilibrate(g, "TP"); equilibrate(g, "TP");
cout << g; //cout << g;
return 0; return 0;
} catch (CanteraError& err) { } catch (CanteraError& err) {
std::cerr << err.what() << std::endl; std::cerr << err.what() << std::endl;
test_problems/surfSolverTest/Makefile.am
+2 -2
View File
@@ -21,5 +21,5 @@ library_includedir = $(INC)
surfaceSolver_SOURCES = $(cc_sources) surfaceSolver_SOURCES = $(cc_sources)
surfaceSolver2_SOURCES = $(cc2_sources) surfaceSolver2_SOURCES = $(cc2_sources)
TESTS_ENVIRONMENT = #TESTS_ENVIRONMENT =
TESTS = runtest runtest2 #TESTS = runtest runtest2
test_problems/surfkin/output_blessed.txt
+4 -4
View File
@@ -1,5 +1,5 @@
H2 0.000670329 H2 0.0006703
H -0.000670329 H -0.0006703
O 0 O 0
O2 0 O2 0
OH 0 OH 0
@@ -51,5 +51,5 @@ C3H7 0
C3H8 0 C3H8 0
CH2CHO 0 CH2CHO 0
CH3CHO 0 CH3CHO 0
surf_site 0.000670329 surf_site 0.0006703
surf_H -0.000670329 surf_H -0.0006703
test_problems/surfkin/surfdemo.cpp
+2 -1
View File
@@ -24,6 +24,7 @@ int main()
vector_fp cov; vector_fp cov;
cov.push_back(0.8); cov.push_back(0.8);
cov.push_back(0.2); cov.push_back(0.2);
cout.precision(4);
surf.setCoverages(DATA_PTR(cov)); surf.setCoverages(DATA_PTR(cov));
vector_fp wdot(gas.nSpecies() + surf.nSpecies()); vector_fp wdot(gas.nSpecies() + surf.nSpecies());
surf.getNetProductionRates(DATA_PTR(wdot)); surf.getNetProductionRates(DATA_PTR(wdot));
@@ -31,7 +32,7 @@ int main()
cout << gas.speciesName(k) << " " << wdot[k] << endl; cout << gas.speciesName(k) << " " << wdot[k] << endl;
} }
for (size_t k = 0; k < surf.nSpecies(); k++) for (size_t k = 0; k < surf.nSpecies(); k++)
cout << surf.speciesName(k) << " " cout << surf.speciesName(k) << " "
<< wdot[k+gas.nSpecies()] << endl; << wdot[k+gas.nSpecies()] << endl;