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Added the simpleTransport test from the extendedCxxTestSuite

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This commit is contained in:
Ray Speth 2012-08-02 15:48:51 +00:00
parent 39f1c15c8a
commit bf2a6f2d51
4 changed files with 349 additions and 0 deletions
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2
test_problems/SConscript
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@ -267,6 +267,8 @@ CompileAndTest('rankine_democxx', 'rankine_democxx', 'rankine', 'output_blessed.
artifacts=['liquidvapor.xml'])
CompileAndTest('silane_equil', 'silane_equil', 'silane_equi', 'output_blessed.txt')
# spectroscopy is incomplete
CompileAndTest('simpleTransport', 'simpleTransport', 'simpleTransport',
'output_blessed.txt')
CompileAndTest('stoichSolidKinetics', 'stoichSolidKinetics',
'stoichSolidKinetics', 'output_blessed.txt')
CompileAndTest('surfkin', 'surfkin', 'surfdemo', 'output_blessed.txt')

242
test_problems/simpleTransport/HMW_NaCl_pdss.xml Normal file
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@ -0,0 +1,242 @@
<?xml version="1.0"?>
<!--
NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
8. High-Temperature Properties, including Enthalpy and Heat
Capacity, with application to sodium chloride",
J. Phys. Chem., 81, 19 1822 - 1828 (1977)
-->
<ctml>
<phase id="NaCl_electrolyte" dim="3">
<speciesArray datasrc="#species_waterSolution">
H2O(L) Na+ Cl- H+ OH-
</speciesArray>
<state>
<temperature units="K"> 298.15 </temperature>
<pressure units="Pa"> 101325.0 </pressure>
<soluteMolalities>
Na+:6.0954
Cl-:6.0954
H+:2.1628E-9
OH-:1.3977E-6
</soluteMolalities>
</state>
<thermo model="HMW">
<standardConc model="solvent_volume" />
<activityCoefficients model="Pitzer" TempModel="complex1">
<!-- Pitzer Coefficients
These coefficients are from Pitzer's main
paper, in his book.
-->
<A_Debye model="water" />
<ionicRadius default="3.042843" units="Angstroms">
</ionicRadius>
<binarySaltParameters cation="Na+" anion="Cl-">
<beta0> 0.0765, 0.008946, -3.3158E-6,
-777.03, -4.4706
</beta0>
<beta1> 0.2664, 6.1608E-5, 1.0715E-6, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.00127, -4.655E-5, 0.0,
33.317, 0.09421
</Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="H+" anion="Cl-">
<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<binarySaltParameters cation="Na+" anion="OH-">
<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1> 0.253, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2.0 </Alpha1>
</binarySaltParameters>
<thetaAnion anion1="Cl-" anion2="OH-">
<Theta> -0.05 </Theta>
</thetaAnion>
<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
<Theta> -0.05 </Theta>
<Psi> -0.006 </Psi>
</psiCommonCation>
<thetaCation cation1="Na+" cation2="H+">
<Theta> 0.036 </Theta>
</thetaCation>
<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
<Theta> 0.036 </Theta>
<Psi> -0.004 </Psi>
</psiCommonAnion>
</activityCoefficients>
<solvent> H2O(L) </solvent>
</thermo>
<elementArray datasrc="elements.xml"> O H C E Fe Si N Na Cl </elementArray>
<kinetics model="none" >
</kinetics>
<transport model="Simple">
<compositionDependence model="Solvent_Only"/>
<!--
<compositionDependence model="Mixture_Averaged"/>
-->
</transport>
</phase>
<speciesData id="species_waterSolution">
<species name="H2O(L)">
<!-- H2O(L) liquid standard state -> pure H2O
The origin of the NASA polynomial is a bit murky. It does
fit the vapor pressure curve at 298K adequately.
-->
<atomArray>H:2 O:1 </atomArray>
<thermo>
<NASA Tmax="600.0" Tmin="273.14999999999998" P0="100000.0">
<floatArray name="coeffs" size="7">
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
</floatArray>
</NASA>
</thermo>
<standardState model="waterIAPWS">
<!--
Molar volume in m3 kmol-1.
(this is from Pitzer, Peiper, and Busey. However,
the result can be easily derived from ~ 1gm/cm**3)
<molarVolume> 0.018068 </molarVolume>
-->
</standardState>
<transport>
<viscosity model="Constant" units="centipoise"> 1.0E0 </viscosity>
<thermalConductivity model="Constant"> 0.58 </thermalConductivity>
<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
</transport>
</species>
<species name="Na+">
<!-- Na+ (aq) standard state based on the unity molality convention
xxx
-->
<atomArray> Na:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo model="HKFT">
<HKFT Pref="1 atm" Tmax=" 640." Tmin=" 273.15">
<DG0_f_Pr_Tr units="cal/gmol"> -62591. </DG0_f_Pr_Tr>
<DH0_f_Pr_Tr units="cal/gmol"> -57433. </DH0_f_Pr_Tr>
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
</HKFT>
</thermo>
<standardState model="HKFT">
<a1 units="cal/gmol/bar"> 0.1839 </a1>
<a2 units="cal/gmol"> -228.5 </a2>
<a3 units="cal K/gmol/bar"> 3.256 </a3>
<a4 units="cal K/gmol"> -27260. </a4>
<c1 units="cal/gmol/K"> 18.18 </c1>
<c2 units="cal K/gmol"> -29810. </c2>
<omega_Pr_Tr units="cal/gmol"> 33060. </omega_Pr_Tr>
</standardState>
<transport>
<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
</transport>
<source>
ref:G9
</source>
</species>
<species name="Cl-">
<atomArray> Cl:1 E:1 </atomArray>
<charge> -1 </charge>
<thermo model="HKFT">
<HKFT Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<DG0_f_Pr_Tr units="cal/gmol"> -31379. </DG0_f_Pr_Tr>
<DH0_f_Pr_Tr units="cal/gmol"> -39933. </DH0_f_Pr_Tr>
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
</HKFT>
</thermo>
<standardState model="HKFT">
<a1 units="cal/gmol/bar"> 0.4032 </a1>
<a2 units="cal/gmol"> 480.1 </a2>
<a3 units="cal K/gmol/bar"> 5.563 </a3>
<a4 units="cal K/gmol"> -28470. </a4>
<c1 units="cal/gmol/K"> -4.4 </c1>
<c2 units="cal K/gmol"> -57140. </c2>
<omega_Pr_Tr units="cal/gmol"> 145600. </omega_Pr_Tr>
</standardState>
<transport>
<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
</transport>
<source>
ref:G9
</source>
</species>
<species name="H+">
<atomArray> H:1 E:-1 </atomArray>
<charge> +1 </charge>
<thermo model="HKFT">
<HKFT Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<DG0_f_Pr_Tr units="cal/gmol"> 0.0 </DG0_f_Pr_Tr>
<DH0_f_Pr_Tr units="cal/gmol"> 0.0 </DH0_f_Pr_Tr>
<S0_Pr_Tr units="cal/gmol/K"> 0.0 </S0_Pr_Tr>
</HKFT>
</thermo>
<standardState model="HKFT">
<a1 units="cal/gmol/bar"> 0.0 </a1>
<a2 units="cal/gmol"> 0.0 </a2>
<a3 units="cal K/gmol/bar"> 0.0 </a3>
<a4 units="cal K/gmol"> 0.0 </a4>
<c1 units="cal/gmol/K"> 0.0 </c1>
<c2 units="cal K/gmol"> 0.0 </c2>
<omega_Pr_Tr units="cal/gmol"> 0.0 </omega_Pr_Tr>
</standardState>
<transport>
<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
</transport>
<source>
ref:G9
</source>
</species>
<species name="OH-">
<atomArray> O:1 H:1 E:1 </atomArray>
<charge> -1 </charge>
<thermo model="HKFT">
<HKFT Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
<DG0_f_Pr_Tr units="cal/gmol"> -37595. </DG0_f_Pr_Tr>
<DH0_f_Pr_Tr units="cal/gmol"> -54977. </DH0_f_Pr_Tr>
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
</HKFT>
</thermo>
<standardState model="HKFT">
<a1 units="cal/gmol/bar"> 0.12527 </a1>
<a2 units="cal/gmol"> 7.38 </a2>
<a3 units="cal K/gmol/bar"> 1.8423 </a3>
<a4 units="cal K/gmol"> -27821 </a4>
<c1 units="cal/gmol/K"> 4.15 </c1>
<c2 units="cal K/gmol"> -103460. </c2>
<omega_Pr_Tr units="cal/gmol"> 172460. </omega_Pr_Tr>
</standardState>
<transport>
<speciesDiffusivity model="Constant"> 1.0E-5 </speciesDiffusivity>
</transport>
<source>
ref:G9
</source>
</species>
</speciesData>
</ctml>

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test_problems/simpleTransport/output_blessed.txt Normal file
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@ -0,0 +1,27 @@
visc = 0.001
sp visc (H2O(L)) = 0.001
sp visc (Na+) = 0
sp visc (Cl-) = 0
sp visc (H+) = 0
sp visc (OH-) = 0
cond = 0.58
sp diff (H2O(L)) = 1e-05
sp diff (Na+) = 1e-05
sp diff (Cl-) = 1e-05
sp diff (H+) = 1e-05
sp diff (OH-) = 1e-05
Mobility (H2O(L)) = 0.000382823
Mobility (Na+) = 0.000382823
Mobility (Cl-) = 0.000382823
Mobility (H+) = 0.000382823
Mobility (OH-) = 0.000382823
SpeciesFlux (H2O(L)) = 0.0102344
SpeciesFlux (Na+) = -0.0124461
SpeciesFlux (Cl-) = 0.00221167
SpeciesFlux (H+) = 2.22987e-14
SpeciesFlux (OH-) = 2.43291e-10
SpeciesFlux (H2O(L)) = -0.0191255
SpeciesFlux (Na+) = -0.0505223
SpeciesFlux (Cl-) = 0.0696478
SpeciesFlux (H+) = -7.85548e-13
SpeciesFlux (OH-) = 7.6615e-09

78
test_problems/simpleTransport/simpleTransportTest.cpp Normal file
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@ -0,0 +1,78 @@
#include "cantera/thermo.h"
#include "cantera/transport.h"
#include "cantera/thermo/HMWSoln.h"
#include "cantera/transport/SimpleTransport.h"
#include <memory>
using namespace std;
using namespace Cantera;
int main(int argc, char **argv)
{
try {
int log_level = 3;
HMWSoln HMW("HMW_NaCl_pdss.xml", "NaCl_electrolyte");
auto_ptr<Transport> tran(newDefaultTransportMgr(&HMW, log_level));
SimpleTransport& tranSimple = dynamic_cast<SimpleTransport&>(*tran.get());
int nsp = HMW.nSpecies();
HMW.setState_TP(30+273.13, OneAtm);
double visc = tranSimple.viscosity();
printf("visc = %g\n", visc);
vector_fp x(nsp, 0.0);
tranSimple.getSpeciesViscosities(&x[0]);
for (int k = 0; k < nsp; k++) {
printf("sp visc (%s) = %g\n", HMW.speciesName(k).c_str(), x[k]);
}
double cond = tranSimple.thermalConductivity();
printf("cond = %g\n", cond);
tranSimple.getMixDiffCoeffs(&x[0]);
for (int k = 0; k < nsp; k++) {
printf("sp diff (%s) = %g\n", HMW.speciesName(k).c_str(), x[k]);
}
tranSimple.getMobilities(&x[0]);
for (int k = 0; k < nsp; k++) {
printf("Mobility (%s) = %g\n", HMW.speciesName(k).c_str(), x[k]);
}
vector_fp gradX(nsp, 0.0);
gradX[1] = 1.0;
double gradT = 0.0;
tranSimple.getSpeciesFluxes(1, &gradT, 5, &gradX[0], 5, &x[0]);
for (int k = 0; k < nsp; k++) {
string spName = HMW.speciesName(k);
printf("SpeciesFlux (%s) = %g\n", spName.c_str(), x[k]);
}
gradX[1] = 0.0;
double gradV = 1.0;
tranSimple.set_Grad_T(&gradT);
tranSimple.set_Grad_V(&gradV);
tranSimple.set_Grad_X(&gradX[0]);
tranSimple.getSpeciesFluxesExt(5, &x[0]);
for (int k = 0; k < nsp; k++) {
printf("SpeciesFlux (%s) = %g\n", HMW.speciesName(k).c_str(), x[k]);
}
Cantera::appdelete();
return 0;
} catch (CanteraError) {
showErrors();
return -1;
}
}