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Adding test coverage for ThermoPhase class RedlichKwongMFTP

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decaluwe 2017-02-25 09:36:31 -07:00 • committed by Ray Speth
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176
test/data/co2_RK_example.cti Normal file
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#
# Generated from file air.inp
# by ck2cti on Fri Oct 19 10:20:22 2007
#
# Transport data from file ../transport/gri30_tran.dat.
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
RedlichKwongMFTP(name = "carbondioxide",
elements = " C O H N ",
species = """ CO2 H2O H2 CO CH4 O2 N2 """,
activity_coefficients = (pureFluidParameters(species="CO2", a_coeff = [6.45714E12, 0], b_coeff = 29.65792),
pureFluidParameters(species="H2O", a_coeff = [1.42674e13, 0], b_coeff = 21.12706),
pureFluidParameters(species="H2", a_coeff = [1.43319e11, 0], b_coeff = 18.42803),
pureFluidParameters(species="CO", a_coeff = [1.6202612E12, 0], b_coeff = 25.83591),
pureFluidParameters(species="CH4", a_coeff = [3.22224E12, 0], b_coeff = 29.84830),
pureFluidParameters(species="O2", a_coeff = [1.73132E12, 0], b_coeff = 22.04783),
pureFluidParameters(species="N2", a_coeff = [1.55976E12, 0], b_coeff = 26.81725),
crossFluidParameters(species="CO2 H2O", a_coeff = [7.897e12, 0]) ),
transport = "Multi",
reactions = "all",
initial_state = state(temperature = 300.0,
pressure = OneAtm,
mole_fractions = 'CO2:0.99, H2:0.01') )
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
-9.179351730E+02, 6.830102380E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
-9.501589220E+02, -3.205023310E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 2.92,
well_depth = 38.00,
polar = 0.79,
rot_relax = 280.00),
note = "TPIS78"
)
species(name = "CO",
atoms = " C:1 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04,
1.016814330E-06, 9.070058840E-10, -9.044244990E-13,
-1.434408600E+04, 3.508409280E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03,
-9.988257710E-07, 2.300530080E-10, -2.036477160E-14,
-1.415187240E+04, 7.818687720E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.65,
well_depth = 98.10,
polar = 1.95,
rot_relax = 1.80),
note = "TPIS79"
)
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 = "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 = "CO2",
atoms = " C:1 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03,
-7.123562690E-06, 2.459190220E-09, -1.436995480E-13,
-4.837196970E+04, 9.901052220E+00] ),
NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03,
-2.214814040E-06, 5.234901880E-10, -4.720841640E-14,
-4.875916600E+04, 2.271638060E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.76,
well_depth = 244.00,
polar = 2.65,
rot_relax = 2.10),
note = "L 7/88"
)
species(name = "CH4",
atoms = " C:1 H:4 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02,
4.918005990E-05, -4.847430260E-08, 1.666939560E-11,
-1.024664760E+04, -4.641303760E+00] ),
NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02,
-5.732858090E-06, 1.222925350E-09, -1.018152300E-13,
-9.468344590E+03, 1.843731800E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.75,
well_depth = 141.40,
polar = 2.60,
rot_relax = 13.00),
note = "L 8/88"
)
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 = 1.85,
rot_relax = 4.00),
note = "L 8/89"
)
#———————————————————————————————————————————
# Reaction data
#———————————————————————————————————————————
# Reaction 1
#reaction( "CO + H2O <=> CO2 + H2", [1.2E+11, 0, 0])
reaction( "CO2 + H2 <=> CO + H2O", [1.2E+3, 0, 0])

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test/thermo/RedlichKwongMFTP_Test.cpp Normal file
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#include "gtest/gtest.h"
#include "cantera/thermo/RedlichKwongMFTP.h"
#include "cantera/thermo/ThermoFactory.h"
namespace Cantera
{
class RedlichKwongMFTP_Test : public testing::Test
{
public:
RedlichKwongMFTP_Test() {
test_phase.reset(newPhase("../data/co2_RK_example.cti"));
}
//vary the composition of a co2-h2 mixture:
void set_r(const double r) {
vector_fp moleFracs(7);
moleFracs[0] = r;
moleFracs[2] = 1-r;
test_phase->setMoleFractions(&moleFracs[0]);
}
std::unique_ptr<ThermoPhase> test_phase;
};
TEST_F(RedlichKwongMFTP_Test, construct_from_cti)
{
RedlichKwongMFTP* redlich_kwong_phase = dynamic_cast<RedlichKwongMFTP*>(test_phase.get());
EXPECT_TRUE(redlich_kwong_phase != NULL);
}
TEST_F(RedlichKwongMFTP_Test, chem_potentials)
{
test_phase->setState_TP(298.15, 101325.);
// Chemical potential should increase with increasing co2 mole fraction:
// mu = mu_0 + RT ln(gamma_k*X_k).
// where gamma_k is the activity coefficient. Run regression test against values calculated using
// the model.
const double expected_result[9] = {
-4.573578067074649e+008,
-4.573471163377696e+008,
-4.573375748803425e+008,
-4.573290065058332e+008,
-4.573212695326964e+008,
-4.573142485189869e+008,
-4.573078484551440e+008,
-4.573019904340246e+008,
-4.572966083775078e+008
};
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax-xmin)/(numSteps-1);
vector_fp chemPotentials(7);
for(int i=0; i < 9; ++i)
{
set_r(xmin + i*dx);
test_phase->getChemPotentials(&chemPotentials[0]);
EXPECT_NEAR(expected_result[i], chemPotentials[0], 1.e-6);
}
}
TEST_F(RedlichKwongMFTP_Test, activityCoeffs)
{
test_phase->setState_TP(298., 1.);
// Test that mu0 + RT log(activityCoeff * MoleFrac) == mu
const double RT = GasConstant * 298.;
vector_fp mu0(7);
vector_fp activityCoeffs(7);
vector_fp chemPotentials(7);
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax-xmin)/(numSteps-1);
for(int i=0; i < numSteps; ++i)
{
const double r = xmin + i*dx;
set_r(r);
test_phase->getChemPotentials(&chemPotentials[0]);
test_phase->getActivityCoefficients(&activityCoeffs[0]);
test_phase->getStandardChemPotentials(&mu0[0]);
EXPECT_NEAR(chemPotentials[0], mu0[0] + RT*std::log(activityCoeffs[0] * r), 1.e-6);
EXPECT_NEAR(chemPotentials[2], mu0[2] + RT*std::log(activityCoeffs[2] * (1-r)), 1.e-6);
}
}
TEST_F(RedlichKwongMFTP_Test, standardConcentrations)
{
EXPECT_DOUBLE_EQ(test_phase->pressure()/(test_phase->temperature()*GasConstant), test_phase->standardConcentration(0));
EXPECT_DOUBLE_EQ(test_phase->pressure()/(test_phase->temperature()*GasConstant), test_phase->standardConcentration(1));
}
TEST_F(RedlichKwongMFTP_Test, activityConcentrations)
{
// Check to make sure activityConcentration_i == standardConcentration_i * gamma_i * X_i
vector_fp standardConcs(7);
vector_fp activityCoeffs(7);
vector_fp activityConcentrations(7);
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
double dx = (xmax-xmin)/(numSteps-1);
for(int i=0; i < 9; ++i)
{
const double r = xmin + i*dx;
set_r(r);
test_phase->getActivityCoefficients(&activityCoeffs[0]);
standardConcs[0] = test_phase->standardConcentration(0);
standardConcs[2] = test_phase->standardConcentration(2);
test_phase->getActivityConcentrations(&activityConcentrations[0]);
EXPECT_NEAR(standardConcs[0] * r * activityCoeffs[0], activityConcentrations[0], 1.e-6);
EXPECT_NEAR(standardConcs[2] * (1-r) * activityCoeffs[2], activityConcentrations[2], 1.e-6);
}
}
TEST_F(RedlichKwongMFTP_Test, setTP)
{
// Check to make sure that the phase diagram is accurately reproduced for a few select isobars
// All sub-cooled liquid:
const double p1[6] = {
1.587029921158317e+002,
1.541895558698696e+002,
1.501572815648243e+002,
1.465106359800041e+002,
1.431807662747959e+002,
1.401162435728261e+002
};
// Phase change between temperatures 4 & 5:
const double p2[6] = {
6.265136821574670e+002,
5.991027079853330e+002,
5.656903533839055e+002,
5.196021189855490e+002,
3.384435863009947e+002,
2.755331531855265e+002
};
// Supercritical; no discontinuity in rho values:
const double p3[6] = {
6.839819449357851e+002,
6.667277456641792e+002,
6.483568057147166e+002,
6.286479753170340e+002,
6.073051275696215e+002,
5.839223896051005e+002
};
for(int i=0; i<6; ++i)
{
const double temp = 294 + i*2;
set_r(0.99);
test_phase->setState_TP(temp, 5542027.5);
EXPECT_NEAR(test_phase->density(),p1[i],1.e-8);
test_phase->setState_TP(temp, 7389370.);
EXPECT_NEAR(test_phase->density(),p2[i],1.e-8);
test_phase->setState_TP(temp, 9236712.5);
EXPECT_NEAR(test_phase->density(),p3[i],1.e-8);
}
}
};