#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 test_phase; }; TEST_F(RedlichKwongMFTP_Test, construct_from_cti) { RedlichKwongMFTP* redlich_kwong_phase = dynamic_cast(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] = { -4.5735784132470691e+008, -4.5734715010829216e+008, -4.5733760789206791e+008, -4.5732903883366525e+008, -4.5732130124096912e+008, -4.5731427966336435e+008, -4.5730787908411121e+008, -4.5730202059007066e+008, -4.5729663809807611e+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 rho1[6] = { 1.5870830380619182e+002, 1.5419384162620102e+002, 1.5016078232989273e+002, 1.4651351852180966e+002, 1.4318315080653846e+002, 1.4011821957432278e+002 }; // Phase change between temperatures 4 & 5: const double rho2[6] = { 6.2669819090204760e+002, 5.9931065632330956e+002, 5.6593959797702098e+002, 5.1995461110601525e+002, 3.3929302641053914e+002, 2.7562068824891088e+002 }; // Supercritical; no discontinuity in rho values: const double rho3[6] = { 6.8411632182418634e+002, 6.6686672949843251e+002, 6.4850120074098390e+002, 6.2879881554424378e+002, 6.0746376039603331e+002, 5.8409057903881308e+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(),rho1[i],1.e-8); test_phase->setState_TP(temp, 7389370.); EXPECT_NEAR(test_phase->density(),rho2[i],1.e-8); test_phase->setState_TP(temp, 9236712.5); EXPECT_NEAR(test_phase->density(),rho3[i],1.e-8); } } TEST_F(RedlichKwongMFTP_Test, critPropLookup) { // Check to make sure that RedlichKwongMFTP is able to properly calculate a and b // pureFluidParameters based on tabulated critical properties test_phase.reset(newPhase("../data/co2_RK_lookup.cti")); // Check that the critical properties (temperature and pressure) are calculated correctly for // pure fluids, both for those with pureFluidParameters provided in the cti file (i.e., h2) and // those where the pureFluidParameters are calculated based on the tabulated critical properties // (i.e. co2): // CO2 - should match tabulated values in critProperties.xml set_r(1.0); EXPECT_DOUBLE_EQ(test_phase->critTemperature(), 304.2); EXPECT_DOUBLE_EQ(test_phase->critPressure(), 7390000); // H2 set_r(0.0); EXPECT_NEAR(test_phase->critTemperature(), 33.001, 1.e-3); EXPECT_NEAR(test_phase->critPressure(), 1347700, 100); } };