[cantera] r1738 committed - Added the simpleTransport test from the extendedCxxTestSuite

[codesite...@google.com]

Revision: 1738
Author: yar...@gmail.com
Date: Thu Aug 2 08:48:51 2012
Log: Added the simpleTransport test from the extendedCxxTestSuite
http://code.google.com/p/cantera/source/detail?r=1738

Added:
/cantera/trunk/test_problems/simpleTransport
/cantera/trunk/test_problems/simpleTransport/HMW_NaCl_pdss.xml
/cantera/trunk/test_problems/simpleTransport/output_blessed.txt
/cantera/trunk/test_problems/simpleTransport/simpleTransportTest.cpp
Modified:
/cantera/trunk/test_problems/SConscript

=======================================
--- /dev/null
+++ /cantera/trunk/test_problems/simpleTransport/HMW_NaCl_pdss.xml Thu Aug
2 08:48:51 2012
@@ -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>
=======================================
--- /dev/null
+++ /cantera/trunk/test_problems/simpleTransport/output_blessed.txt Thu
Aug 2 08:48:51 2012
@@ -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
=======================================
--- /dev/null
+++ /cantera/trunk/test_problems/simpleTransport/simpleTransportTest.cpp
Thu Aug 2 08:48:51 2012
@@ -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;
+ }
+}
=======================================
--- /cantera/trunk/test_problems/SConscript Thu Aug 2 08:48:43 2012
+++ /cantera/trunk/test_problems/SConscript Thu Aug 2 08:48:51 2012
@@ -267,6 +267,8 @@
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')