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Add tests for BinarySolutionTabulatedThermo class

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Jamie 2018-09-27 14:45:59 -06:00 • committed by Ray Speth
parent 224ef720e6
commit a7449c6cc8
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75
test/data/BinarySolutionTabulatedThermo.cti Executable file
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#=====================================================================================
# Electrodes
#=====================================================================================
# Graphite (anode)
#------------------------------------------------------------------
BinarySolutionTabulatedThermo(
name = "anode",
elements = "Li C",
species = "Li[anode] V[anode]", # Lithium atoms, vacancies, and electrons
initial_state = state( mole_fractions = "Li[anode]:0.5 V[anode]:0.5"),
tabulated_species = "Li[anode]",
standard_concentration = "molar_volume",
tabulated_thermo = table(
moleFraction = ([5.75000E-03,1.77591E-02,2.97682E-02,4.17773E-02,5.37864E-02,
6.57954E-02,7.78045E-02,8.98136E-06,1.01823E-01,1.13832E-01,
1.25841E-01,1.37850E-01,1.49859E-01,1.61868E-01,1.73877E-01,
1.85886E-01,1.97896E-01,2.09904E-01,2.21914E-01,2.33923E-01,
2.45932E-01,2.57941E-01,2.69950E-01,2.81959E-01,2.93968E-01,
3.05977E-01,3.17986E-01,3.29995E-01,3.42004E-01,3.54014E-01,
3.66023E-01,3.78032E-01,3.90041E-01,4.02050E-01,4.14059E-01,
4.26068E-01,4.38077E-01,4.50086E-01,4.62095E-01,4.74104E-01,
4.86114E-01,4.98123E-01,5.10132E-01,5.22141E-01,5.34150E-01,
5.46159E-01,5.58168E-01,5.70177E-01,5.82186E-01,5.94195E-01,
6.06205E-01,6.18214E-01,6.30223E-01,6.42232E-01,6.54241E-01,
6.66250E-01,6.78259E-01,6.90268E-01,7.02277E-01,7.14286E-01,
7.26295E-01,7.38305E-01,7.50314E-01,7.62323E-01,7.74332E-01,
7.86341E-01,7.98350E-01],"1"),
enthalpy = ([-6.40692E+04,-3.78794E+04,-1.99748E+04,-1.10478E+04,-7.04973E+03,
-7.13749E+03,-8.79728E+03,-9.93655E+03,-1.03060E+04,-1.00679E+04,
-9.69664E+03,-9.31556E+03,-8.90503E+03,-8.57057E+03,-8.38117E+03,
-8.31928E+03,-8.31453E+03,-8.32977E+03,-8.33292E+03,-8.32931E+03,
-8.31339E+03,-8.21331E+03,-8.08920E+03,-8.00131E+03,-7.92294E+03,
-7.81543E+03,-7.77498E+03,-7.79440E+03,-7.78804E+03,-8.32931E+03,
-7.69063E+03,-7.69630E+03,-7.63241E+03,-7.41910E+03,-7.06828E+03,
-6.64544E+03,-6.17193E+03,-5.67055E+03,-5.14299E+03,-4.55704E+03,
-3.94568E+03,-3.35408E+03,-2.87825E+03,-2.57690E+03,-2.43468E+03,
-2.33952E+03,-2.23218E+03,-2.11482E+03,-2.03976E+03,-2.01990E+03,
-2.01329E+03,-1.97991E+03,-1.92686E+03,-1.86602E+03,-1.81419E+03,
-1.77693E+03,-1.74908E+03,-1.71494E+03,-1.67287E+03,-1.63685E+03,
-1.59649E+03,-1.52295E+03,-1.39033E+03,-1.11524E+03,-5.34643E+02,
3.73854E+02, 1.60442E+03],"J/mol"),
entropy = ([3.05724E+01,4.04307E+01,4.75718E+01,5.25690E+01,5.10953E+01,
4.43414E+01,3.71575E+01,3.23216E+01,2.91586E+01,2.70081E+01,
2.53501E+01,2.40845E+01,2.30042E+01,2.19373E+01,2.07212E+01,
1.93057E+01,1.77319E+01,1.61153E+01,1.46399E+01,1.34767E+01,
1.27000E+01,1.23377E+01,1.22815E+01,1.23700E+01,1.24863E+01,
1.26368E+01,1.26925E+01,1.26250E+01,1.24861E+01,1.23294E+01,
1.21865E+01,1.20723E+01,1.21228E+01,1.24383E+01,1.30288E+01,
1.37342E+01,1.44460E+01,1.50813E+01,1.56180E+01,1.62213E+01,
1.70774E+01,1.80584E+01,1.88377E+01,1.92094E+01,1.92957E+01,
1.93172E+01,1.93033E+01,1.92971E+01,1.92977E+01,1.62213E+01,
1.92980E+01,1.92978E+01,1.92945E+01,1.92899E+01,1.92877E+01,
1.92882E+01,1.92882E+01,1.92882E+01,1.92882E+01,1.92882E+01,
1.92885E+01,1.92876E+01,1.92837E+01,1.92769E+01,1.92850E+01,
1.93100E+01,1.93514E+01],"J/mol/K")
)
)
#=====================================================================================
# Species definitions
#=====================================================================================
species(
name = "Li[anode]",
atoms = "Li:1 C:6",
thermo = const_cp(h0 = (0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (13.02, 'cm3/mol')))
species(
name = "V[anode]",
atoms = "C:6",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (34.54, 'cm3/mol')))

160
test/thermo/BinarySolutionTabulatedThermo_Test.cpp Executable file
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#include "gtest/gtest.h"
#include "cantera/thermo/BinarySolutionTabulatedThermo.h"
#include "cantera/thermo/ThermoFactory.h"
namespace Cantera
{
class BinarySolutionTabulatedThermo_Test : public testing::Test
{
public:
BinarySolutionTabulatedThermo_Test(){
test_phase.reset(newPhase("../data/BinarySolutionTabulatedThermo.cti"));
}
void set_defect_X(const double x) {
vector_fp moleFracs(2);
moleFracs[0] = x;
moleFracs[1] = 1-x;
test_phase->setMoleFractions(&moleFracs[0]);
}
std::unique_ptr<ThermoPhase> test_phase;
};
TEST_F(BinarySolutionTabulatedThermo_Test,construct_from_cti)
{
BinarySolutionTabulatedThermo* BinarySolutionTabulatedThermo_phase = dynamic_cast<BinarySolutionTabulatedThermo*>(test_phase.get());
EXPECT_TRUE(BinarySolutionTabulatedThermo_phase != NULL);
}
TEST_F(BinarySolutionTabulatedThermo_Test,interp_h)
{
test_phase->setState_TP(298.15, 101325.);
// These expected results are purely a regression test
const double expected_result[9] = {
-1019148.841268,
-1512199.970459,
-2143625.893392,
-2704188.166163,
-2840293.936547,
-1534983.231904,
-1193196.003622,
-1184444.702197,
-1045348.216962,
};
double xmin = 0.10;
double xmax = 0.75;
int numSteps= 9;
double dx = (xmax-xmin)/(numSteps-1);
for (int i = 0; i < 9; ++i)
{
set_defect_X(xmin + i*dx);
EXPECT_NEAR(expected_result[i], test_phase->enthalpy_mole(), 1.e-6);
}
}
TEST_F(BinarySolutionTabulatedThermo_Test,interp_s)
{
test_phase->setState_TP(298.15, 101325.);
// These expected results are purely a regression test
const double expected_result[9] = {
3852.587527,
5260.898245,
5764.709566,
7786.429343,
10411.473830,
15276.785622,
17900.243026,
22085.482446,
25989.143405
};
double xmin = 0.10;
double xmax = 0.75;
int numSteps= 9;
double dx = (xmax-xmin)/(numSteps-1);
for (int i = 0; i < 9; ++i)
{
set_defect_X(xmin + i*dx);
EXPECT_NEAR(expected_result[i], test_phase->entropy_mole(), 1.e-6);
}
}
TEST_F(BinarySolutionTabulatedThermo_Test,chem_potentials)
{
test_phase->setState_TP(298.15,101325.);
// These expected results are purely a regression test
const double expected_result[9] = {
-19327320.552727,
-14757822.382223,
-12593133.583222,
-12626837.825618,
-12131010.419483,
-10322881.783439,
- 9573869.751959,
-10260863.681331,
-10579827.118452
};
double xmin = 0.10;
double xmax = 0.75;
int numSteps= 9;
double dx = (xmax-xmin)/(numSteps-1);
vector_fp chemPotentials(2);
for (int i = 0; i < 9; ++i)
{
set_defect_X(xmin + i*dx);
test_phase->getChemPotentials(&chemPotentials[0]);
EXPECT_NEAR(expected_result[i], chemPotentials[0], 1.e-6);
}
}
TEST_F(BinarySolutionTabulatedThermo_Test,mole_fractions)
{
test_phase->setState_TP(298.15,101325.);
double xmin = 0.10;
double xmax = 0.75;
int numSteps= 9;
double dx = (xmax-xmin)/(numSteps-1);
vector_fp molefracs(2);
for (int i = 0; i < 9; ++i)
{
set_defect_X(xmin + i*dx);
test_phase->getMoleFractions(&molefracs[0]);
EXPECT_NEAR(xmin + i*dx, molefracs[0], 1.e-6);
}
}
TEST_F(BinarySolutionTabulatedThermo_Test,partialMolarEntropies)
{
test_phase->setState_TP(298.15,101325.);
// These expected results are purely a regression test
const double expected_result[9] = {
30641.731142,
21514.841963,
14848.028521,
15965.482525,
18272.567039,
24453.517156,
25299.003289,
28474.698696,
30810.093898
};
double xmin = 0.10;
double xmax = 0.75;
int numSteps= 9;
double dx = (xmax-xmin)/(numSteps-1);
vector_fp partialMolarEntropies(2);
for (int i = 0; i < 9; ++i)
{
set_defect_X(xmin + i*dx);
test_phase->getPartialMolarEntropies(&partialMolarEntropies[0]);
EXPECT_NEAR(expected_result[i], partialMolarEntropies[0], 1.e-6);
}
}
}