From ded50547f9b11b5981cbd05b5f037835e32c3352 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Wed, 24 Jul 2019 22:13:17 -0400 Subject: [PATCH] Update test results changed by constants and elements Update reference values and blessed files in regression tests. --- .../cython/cantera/test/test_convert.py | 6 +- .../cython/cantera/test/test_kinetics.py | 8 +- .../cython/cantera/test/test_reactor.py | 4 +- interfaces/cython/cantera/test/test_thermo.py | 48 +- interfaces/cython/cantera/thermo.pyx | 4 +- .../CombustorTest-integrateWithAdvance.csv | 198 ++-- test/data/sofc-test.csv | 40 +- test/data/units-custom.inp | 15 +- test/kinetics/kineticsFromYaml.cpp | 4 +- .../BinarySolutionTabulatedThermo_Test.cpp | 60 +- test/thermo/MaskellSolidSolnPhase_Test.cpp | 6 +- test/thermo/RedlichKisterTest.cpp | 18 +- test/thermo/RedlichKwongMFTP_Test.cpp | 66 +- test/thermo/phaseConstructors.cpp | 50 +- test/thermo/thermoFromYaml.cpp | 82 +- test/thermo/thermoParameterizations.cpp | 12 +- .../ChemEquil_ionizedGas/output_blessed.txt | 526 +++++------ .../ChemEquil_ionizedGas/table_blessed.csv | 76 +- .../LatticeSolid_LiSi/output_blessed.txt | 128 +-- .../LatticeSolid_LiSi/verbose_blessed.txt | 202 ++-- .../VCSnonideal/NaCl_equil/good_out.txt | 146 +-- .../VPsilane_test/output_blessed.txt | 54 +- .../DH_graph_1/DH_NaCl_NM_blessed.csv | 104 +-- .../DH_graph_1/DH_NaCl_Pitzer_blessed.csv | 82 +- .../DH_graph_1/DH_NaCl_acommon_blessed.csv | 24 +- .../DH_graph_1/DH_NaCl_bdotak_blessed.csv | 82 +- .../DH_graph_1/DH_NaCl_dilute_blessed.csv | 6 +- .../HMW_graph_CpvT/output_blessed.txt | 32 +- .../cathermo/HMW_graph_GvI/T298_blessed.csv | 146 +-- .../cathermo/HMW_graph_GvT/output_blessed.txt | 66 +- .../cathermo/HMW_graph_HvT/output_blessed.txt | 32 +- .../cathermo/HMW_graph_VvT/output_blessed.txt | 22 +- .../HMW_test_1/output_noD_blessed.txt | 34 +- .../HMW_test_3/output_noD_blessed.txt | 24 +- test_problems/cathermo/ims/output_blessed.txt | 2 +- .../cathermo/testWaterTP/output_blessed.txt | 36 +- test_problems/clib_test/output_blessed.txt | 864 +++++++++--------- .../dustyGasTransport/output_blessed.txt | 36 +- .../mixGasTransport/output_blessed.txt | 92 +- 39 files changed, 1721 insertions(+), 1716 deletions(-) diff --git a/interfaces/cython/cantera/test/test_convert.py b/interfaces/cython/cantera/test/test_convert.py index 6ee9e1c4e..1d4640232 100644 --- a/interfaces/cython/cantera/test/test_convert.py +++ b/interfaces/cython/cantera/test/test_convert.py @@ -60,8 +60,8 @@ class chemkinConverterTest(utilities.CanteraTest): gas_kr = gas.reverse_rate_constants for i in range(gas.n_reactions): message = ' for reaction {0} at T = {1}, P = {2}'.format(i, T, P) - self.assertNear(ref_kf[i], gas_kf[i], rtol=tol, msg='kf '+message) - self.assertNear(ref_kr[i], gas_kr[i], rtol=tol, msg='kr '+message) + self.assertNear(ref_kf[i], gas_kf[i], rtol=tol, msg='kf' + message) + self.assertNear(ref_kr[i], gas_kr[i], rtol=tol, msg='kr' + message) def test_gri30(self): convertMech(pjoin(self.test_data_dir, 'gri30.inp'), @@ -321,7 +321,7 @@ class chemkinConverterTest(utilities.CanteraTest): default, custom = self.checkConversion('units-default.cti', 'units-custom.cti') self.checkKinetics(default, custom, - [300, 800, 1450, 2800], [5e3, 1e5, 2e6], 1e-7) + [300, 800, 1450, 2800], [5e0, 5e3, 1e5, 2e6, 1e8], 1e-7) def test_float_stoich_coeffs(self): convertMech(pjoin(self.test_data_dir, 'float-stoich.inp'), diff --git a/interfaces/cython/cantera/test/test_kinetics.py b/interfaces/cython/cantera/test/test_kinetics.py index a948e927b..65b42b2d6 100644 --- a/interfaces/cython/cantera/test/test_kinetics.py +++ b/interfaces/cython/cantera/test/test_kinetics.py @@ -652,16 +652,16 @@ class TestSofcKinetics(utilities.CanteraTest): # These values are just a regression test with no theoretical basis self.assertArrayNear(anode_surf.coverages, - [6.18736755e-01, 3.81123779e-01, 8.63037850e-05, - 2.59274708e-06, 5.05702339e-05], 1e-7) + [6.18736878e-01, 3.81123655e-01, 8.6303646e-05, + 2.59274203e-06, 5.05700981e-05], 1e-7) self.assertArrayNear(oxide_surf_a.coverages, - [4.99435780e-02, 9.48927983e-01, 1.12840577e-03, + [4.99435780e-02, 9.48927983e-01, 1.12840418e-03, 3.35936530e-08], 1e-7) self.assertArrayNear(cathode_surf.coverages, [1.48180380e-07, 7.57234727e-14, 9.99999827e-01, 2.49235513e-08, 4.03296469e-13], 1e-7) self.assertArrayNear(oxide_surf_c.coverages, - [4.99896947e-02, 9.49804199e-01, 2.06104969e-04, + [4.99896947e-02, 9.49804199e-01, 2.06104679e-04, 1.11970271e-09], 1e-7) Ea0 = newton_solve(anode_curr, xstart=-0.51) diff --git a/interfaces/cython/cantera/test/test_reactor.py b/interfaces/cython/cantera/test/test_reactor.py index 47078dce5..9e788cb5b 100644 --- a/interfaces/cython/cantera/test/test_reactor.py +++ b/interfaces/cython/cantera/test/test_reactor.py @@ -911,8 +911,8 @@ class TestWellStirredReactorIgnition(utilities.CanteraTest): self.assertTrue(residuals[-1] < 10. * self.net.rtol) # regression test; no external basis for these results self.assertNear(self.combustor.T, 2486.14, 1e-5) - self.assertNear(self.combustor.thermo['H2O'].Y[0], 0.103804, 1e-5) - self.assertNear(self.combustor.thermo['HO2'].Y[0], 7.71296e-06, 1e-5) + self.assertNear(self.combustor.thermo['H2O'].Y[0], 0.103801, 1e-5) + self.assertNear(self.combustor.thermo['HO2'].Y[0], 7.71278e-06, 1e-5) class TestConstPressureReactor(utilities.CanteraTest): diff --git a/interfaces/cython/cantera/test/test_thermo.py b/interfaces/cython/cantera/test/test_thermo.py index a870581a5..8619c514f 100644 --- a/interfaces/cython/cantera/test/test_thermo.py +++ b/interfaces/cython/cantera/test/test_thermo.py @@ -52,8 +52,8 @@ class TestThermoPhase(utilities.CanteraTest): mO = self.phase.element_index('O') self.assertEqual(Zo, self.phase.elemental_mass_fraction(mO)) - self.assertNear(Zo, 0.5 + 0.5 * (15.9994 / 18.01528)) - self.assertNear(Zh, 0.5 * (2.01588 / 18.01528)) + self.assertNear(Zo, 0.5 + 0.5 * (15.999 / 18.015)) + self.assertNear(Zh, 0.5 * (2.016 / 18.015)) self.assertEqual(Zar, 0.0) with self.assertRaisesRegex(ValueError, 'No such element'): @@ -321,24 +321,24 @@ class TestThermoPhase(utilities.CanteraTest): def test_mass_basis(self): self.assertEqual(self.phase.basis, 'mass') - self.assertEqual(self.phase.density_mass, self.phase.density) - self.assertEqual(self.phase.enthalpy_mass, self.phase.h) - self.assertEqual(self.phase.entropy_mass, self.phase.s) - self.assertEqual(self.phase.int_energy_mass, self.phase.u) - self.assertEqual(self.phase.volume_mass, self.phase.v) - self.assertEqual(self.phase.cv_mass, self.phase.cv) - self.assertEqual(self.phase.cp_mass, self.phase.cp) + self.assertNear(self.phase.density_mass, self.phase.density) + self.assertNear(self.phase.enthalpy_mass, self.phase.h) + self.assertNear(self.phase.entropy_mass, self.phase.s) + self.assertNear(self.phase.int_energy_mass, self.phase.u) + self.assertNear(self.phase.volume_mass, self.phase.v) + self.assertNear(self.phase.cv_mass, self.phase.cv) + self.assertNear(self.phase.cp_mass, self.phase.cp) def test_molar_basis(self): self.phase.basis = 'molar' self.assertEqual(self.phase.basis, 'molar') - self.assertEqual(self.phase.density_mole, self.phase.density) - self.assertEqual(self.phase.enthalpy_mole, self.phase.h) - self.assertEqual(self.phase.entropy_mole, self.phase.s) - self.assertEqual(self.phase.int_energy_mole, self.phase.u) - self.assertEqual(self.phase.volume_mole, self.phase.v) - self.assertEqual(self.phase.cv_mole, self.phase.cv) - self.assertEqual(self.phase.cp_mole, self.phase.cp) + self.assertNear(self.phase.density_mole, self.phase.density) + self.assertNear(self.phase.enthalpy_mole, self.phase.h) + self.assertNear(self.phase.entropy_mole, self.phase.s) + self.assertNear(self.phase.int_energy_mole, self.phase.u) + self.assertNear(self.phase.volume_mole, self.phase.v) + self.assertNear(self.phase.cv_mole, self.phase.cv) + self.assertNear(self.phase.cp_mole, self.phase.cp) def check_setters(self, T1, rho1, Y1): T0, rho0, Y0 = self.phase.TDY @@ -1268,9 +1268,9 @@ class TestElement(utilities.CanteraTest): self.assertEqual(carbon.symbol, 'C') def test_element_weight(self): - self.assertNear(self.ar_sym.weight, 39.948) - self.assertNear(self.ar_name.weight, 39.948) - self.assertNear(self.ar_num.weight, 39.948) + self.assertNear(self.ar_sym.weight, 39.95) + self.assertNear(self.ar_name.weight, 39.95) + self.assertNear(self.ar_num.weight, 39.95) def test_element_symbol(self): self.assertEqual(self.ar_sym.symbol, 'Ar') @@ -1300,20 +1300,24 @@ class TestElement(utilities.CanteraTest): with self.assertRaisesRegex(ct.CanteraError, 'IndexError'): ct.Element(num_elements + 1) + def test_element_no_weight(self): + with self.assertRaisesRegex(ct.CanteraError, 'no stable isotopes'): + ct.Element('Tc') + def test_element_bad_input(self): - with self.assertRaises(TypeError): + with self.assertRaisesRegex(TypeError, 'input argument to Element'): ct.Element(1.2345) def test_get_isotope(self): d_sym = ct.Element('D') self.assertEqual(d_sym.atomic_number, 1) - self.assertNear(d_sym.weight, 2.0) + self.assertNear(d_sym.weight, 2.014102) self.assertEqual(d_sym.name, 'deuterium') self.assertEqual(d_sym.symbol, 'D') d_name = ct.Element('deuterium') self.assertEqual(d_name.atomic_number, 1) - self.assertNear(d_name.weight, 2.0) + self.assertNear(d_name.weight, 2.014102) self.assertEqual(d_name.name, 'deuterium') self.assertEqual(d_name.symbol, 'D') diff --git a/interfaces/cython/cantera/thermo.pyx b/interfaces/cython/cantera/thermo.pyx index c36c65748..b8db5d685 100644 --- a/interfaces/cython/cantera/thermo.pyx +++ b/interfaces/cython/cantera/thermo.pyx @@ -655,7 +655,7 @@ cdef class ThermoPhase(_SolutionBase): nH = np.array([self.n_atoms(k, 'H') for k in range(self.n_species)]) else: nH = np.zeros(self.n_species) - + if 'S' in self.element_names: nS = np.array([self.n_atoms(k, 'S') for k in range(self.n_species)]) else: @@ -1656,7 +1656,7 @@ class Element: try: # Assume the argument is the element symbol and try to get the name self._name = pystr(getElementName(stringify(arg))) - except RuntimeError: + except CanteraError: # If getting the name failed, the argument must be the name self._symbol = pystr(getElementSymbol(stringify(arg))) self._name = arg.lower() diff --git a/test/data/CombustorTest-integrateWithAdvance.csv b/test/data/CombustorTest-integrateWithAdvance.csv index 992fb330a..9441a5597 100644 --- a/test/data/CombustorTest-integrateWithAdvance.csv +++ b/test/data/CombustorTest-integrateWithAdvance.csv @@ -1,100 +1,100 @@ -2.500000e-03, 3.000239e+02, 6.059879e-03, 8.675930e-10, 7.997591e-12, 6.059759e-03, 1.940590e-10, 1.985276e-10, 1.195544e-07, 8.344535e-10, 9.878802e-01 -5.000000e-03, 3.000250e+02, 1.193616e-02, 7.357024e-10, 2.157279e-11, 1.193585e-02, 2.290442e-10, 1.092530e-09, 3.071253e-07, 1.002328e-08, 9.761277e-01 -7.500000e-03, 3.000278e+02, 1.763444e-02, 8.226061e-10, 3.758924e-11, 1.763382e-02, 3.098681e-10, 2.987424e-09, 5.739759e-07, 4.867300e-08, 9.647311e-01 -1.000000e-02, 3.000334e+02, 2.316015e-02, 1.021506e-09, 5.471865e-11, 2.315906e-02, 4.531645e-10, 6.864626e-09, 9.220949e-07, 1.595045e-07, 9.536797e-01 -1.250000e-02, 3.000436e+02, 2.851856e-02, 1.335398e-09, 7.578522e-11, 2.851680e-02, 6.749626e-10, 1.445329e-08, 1.347511e-06, 4.129902e-07, 9.429629e-01 -1.500000e-02, 3.000613e+02, 3.371484e-02, 1.794655e-09, 1.050288e-10, 3.371207e-02, 1.010158e-09, 2.872369e-08, 1.853189e-06, 9.133633e-07, 9.325703e-01 -1.750000e-02, 3.000907e+02, 3.875404e-02, 2.448226e-09, 1.463874e-10, 3.874977e-02, 1.513952e-09, 5.481442e-08, 2.454876e-06, 1.813281e-06, 9.224919e-01 -2.000000e-02, 3.001383e+02, 4.364113e-02, 3.364785e-09, 2.044569e-10, 4.363462e-02, 2.265978e-09, 1.016118e-07, 3.175719e-06, 3.340860e-06, 9.127176e-01 -2.250000e-02, 3.002134e+02, 4.838103e-02, 4.636658e-09, 2.852580e-10, 4.837115e-02, 3.375192e-09, 1.842954e-07, 4.040165e-06, 5.835732e-06, 9.032377e-01 -2.500000e-02, 3.003297e+02, 5.297865e-02, 6.385627e-09, 3.967071e-10, 5.296376e-02, 4.986255e-09, 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1.418347e-03, 1.087782e-01, 7.683611e-03, 2.162156e-01, 5.391396e-06, 2.268106e-07, 6.643279e-01 +2.375000e-01, 2.180470e+03, 1.250219e-03, 3.199171e-04, 1.417932e-03, 1.087816e-01, 7.681809e-03, 2.162126e-01, 5.390285e-06, 2.267689e-07, 6.643303e-01 +2.400000e-01, 2.180396e+03, 1.249907e-03, 3.198125e-04, 1.417593e-03, 1.087844e-01, 7.680336e-03, 2.162101e-01, 5.389378e-06, 2.267348e-07, 6.643322e-01 +2.425000e-01, 2.180335e+03, 1.249653e-03, 3.197271e-04, 1.417316e-03, 1.087867e-01, 7.679133e-03, 2.162081e-01, 5.388637e-06, 2.267070e-07, 6.643338e-01 2.450000e-01, 2.180285e+03, 1.249446e-03, 3.196574e-04, 1.417090e-03, 1.087886e-01, 7.678150e-03, 2.162064e-01, 5.388031e-06, 2.266843e-07, 6.643351e-01 -2.475000e-01, 2.180245e+03, 1.249276e-03, 3.196004e-04, 1.416906e-03, 1.087901e-01, 7.677347e-03, 2.162050e-01, 5.387537e-06, 2.266658e-07, 6.643361e-01 -2.500000e-01, 2.180211e+03, 1.249138e-03, 3.195538e-04, 1.416755e-03, 1.087914e-01, 7.676691e-03, 2.162039e-01, 5.387132e-06, 2.266506e-07, 6.643370e-01 +2.475000e-01, 2.180245e+03, 1.249276e-03, 3.196004e-04, 1.416906e-03, 1.087901e-01, 7.677347e-03, 2.162050e-01, 5.387536e-06, 2.266658e-07, 6.643361e-01 +2.500000e-01, 2.180211e+03, 1.249138e-03, 3.195538e-04, 1.416755e-03, 1.087914e-01, 7.676690e-03, 2.162039e-01, 5.387132e-06, 2.266506e-07, 6.643370e-01 diff --git a/test/data/sofc-test.csv b/test/data/sofc-test.csv index dd04db391..77d0edeed 100644 --- a/test/data/sofc-test.csv +++ b/test/data/sofc-test.csv @@ -1,20 +1,20 @@ --2.5000000000e-01 -1.3798766169e+03 5.2791044253e-01 -3.4496915423e-01 2.2604563283e+00 --2.2368421053e-01 -1.0432408592e+03 5.0204892914e-01 -2.6081021480e-01 2.1241200860e+00 --1.9736842105e-01 -7.8701558438e+02 4.7598665116e-01 -1.9675389610e-01 2.0076856998e+00 --1.7105263158e-01 -5.9105676488e+02 4.4950960410e-01 -1.4776419122e-01 1.9059031584e+00 --1.4473684211e-01 -4.4005464536e+02 4.2223216105e-01 -1.1001366134e-01 1.8145593960e+00 --1.1842105263e-01 -3.2229910744e+02 3.9344175087e-01 -8.0574776860e-02 1.7300143119e+00 --9.2105263158e-02 -2.2873716932e+02 3.6174919496e-01 -5.7184292329e-02 1.6486154820e+00 --6.5789473684e-02 -1.5224602946e+02 3.2415056354e-01 -3.8061507365e-02 1.5655782761e+00 --3.9473684211e-02 -8.7062613477e+01 2.7263908630e-01 -2.1765653369e-02 1.4714551554e+00 --1.3157894737e-02 -2.8323325267e+01 1.7086445717e-01 -7.0808313166e-03 1.3286799147e+00 -1.3157894737e-02 2.8323325267e+01 -1.7086445717e-01 7.0808313166e-03 9.4647354829e-01 -3.9473684211e-02 8.7062613477e+01 -2.7263908630e-01 2.1765653369e-02 8.0369830764e-01 -6.5789473684e-02 1.5224602946e+02 -3.2415056354e-01 3.8061507365e-02 7.0957518693e-01 -9.2105263158e-02 2.2873716932e+02 -3.6174919496e-01 5.7184292329e-02 6.2653798107e-01 -1.1842105263e-01 3.2229910744e+02 -3.9344175086e-01 8.0574776859e-02 5.4513915116e-01 -1.4473684211e-01 4.4005464536e+02 -4.2223216105e-01 1.1001366134e-01 4.6059406702e-01 -1.7105263158e-01 5.9105676488e+02 -4.4950960410e-01 1.4776419122e-01 3.6925030461e-01 -1.9736842105e-01 7.8701558438e+02 -4.7598665116e-01 1.9675389609e-01 2.6746776321e-01 -2.2368421053e-01 1.0432408592e+03 -5.0204892914e-01 2.6081021480e-01 1.5103337706e-01 -2.5000000000e-01 1.3798766169e+03 -5.2791044253e-01 3.4496915423e-01 1.4697134765e-02 +-2.5000000000e-01 -1.3798761816e+03 5.2791032438e-01 -3.4496904541e-01 2.2604562233e+00 +-2.2368421053e-01 -1.0432405610e+03 5.0204881096e-01 -2.6081014024e-01 2.1241200153e+00 +-1.9736842105e-01 -7.8701538190e+02 4.7598653283e-01 -1.9675384547e-01 2.0076856529e+00 +-1.7105263158e-01 -5.9105662884e+02 4.4950948545e-01 -1.4776415721e-01 1.9059031278e+00 +-1.4473684211e-01 -4.4005455515e+02 4.2223204182e-01 -1.1001363879e-01 1.8145593762e+00 +-1.1842105263e-01 -3.2229904864e+02 3.9344163066e-01 -8.0574762161e-02 1.7300142990e+00 +-9.2105263158e-02 -2.2873713200e+02 3.6174907320e-01 -5.7184283000e-02 1.6486154729e+00 +-6.5789473684e-02 -1.5224600695e+02 3.2415043932e-01 -3.8061501737e-02 1.5655782683e+00 +-3.9473684211e-02 -8.7062601530e+01 2.7263895812e-01 -2.1765650382e-02 1.4714551462e+00 +-1.3157894737e-02 -2.8323321534e+01 1.7086432536e-01 -7.0808303836e-03 1.3286799040e+00 +1.3157894737e-02 2.8323321534e+01 -1.7086432536e-01 7.0808303836e-03 9.4647380306e-01 +3.9473684211e-02 8.7062601530e+01 -2.7263895812e-01 2.1765650382e-02 8.0369856083e-01 +6.5789473684e-02 1.5224600695e+02 -3.2415043932e-01 3.8061501737e-02 7.0957543880e-01 +9.2105263158e-02 2.2873713200e+02 -3.6174907320e-01 5.7184283000e-02 6.2653823418e-01 +1.1842105263e-01 3.2229904864e+02 -3.9344163066e-01 8.0574762161e-02 5.4513940809e-01 +1.4473684211e-01 4.4005455515e+02 -4.2223204182e-01 1.1001363879e-01 4.6059433083e-01 +1.7105263158e-01 5.9105662884e+02 -4.4950948545e-01 1.4776415721e-01 3.6925057930e-01 +1.9736842105e-01 7.8701538190e+02 -4.7598653283e-01 1.9675384547e-01 2.6746805418e-01 +2.2368421053e-01 1.0432405610e+03 -5.0204881096e-01 2.6081014024e-01 1.5103369181e-01 +2.5000000000e-01 1.3798761816e+03 -5.2791032438e-01 3.4496904541e-01 1.4697483748e-02 diff --git a/test/data/units-custom.inp b/test/data/units-custom.inp index fddce3f1a..55e48d97c 100644 --- a/test/data/units-custom.inp +++ b/test/data/units-custom.inp @@ -12,20 +12,21 @@ R6 P6A P6B END REACTIONS KELVIN MOLECULES -R1A+R1B = P1+H 1.660538921E-6 -2.0 503.21956 -R2+H = P2A+P2B 3.8192395183E-9 -1.0 500 + +R1A+R1B = P1+H 1.660539067E-6 -2.0 503.21956 +R2+H = P2A+P2B 3.8192398545E-9 -1.0 500 UNITS / CAL/MOL / -R3+H+M = P3A+P3B+M 4.0E21 0.0 1207.726956 +R3+H+M = P3A+P3B+M 4.0E21 0.0 1207.726880 H/2/ UNITS / MOL / R4 = P4 1.0E12 2.0 7531.2 UNITS / JOULES/MOL / -R6(+M) = P6A + P6B(+M) 2.0E3 0.0 754.829347 - LOW / 4.98161676E0 -0.400 452.897608/ +R6(+M) = P6A + P6B(+M) 2.0E3 0.0 754.829300 + LOW / 4.98161720E0 -0.400 452.897580/ TROE / 0.650 7050. 123.0/ DUPLICATE -P6A + P6B(+M) = R6(+M) 6.64215568E-12 2.0 754.829347 - LOW / 8.2721685E-12 -1.400 452.897608/ +P6A + P6B(+M) = R6(+M) 6.64215626E-12 2.0 754.829300 + LOW / 8.2721685E-12 -1.400 452.897580/ TROE / 0.650 7050. 123.0/ DUPLICATE END diff --git a/test/kinetics/kineticsFromYaml.cpp b/test/kinetics/kineticsFromYaml.cpp index 315fd4be3..bc0586edd 100644 --- a/test/kinetics/kineticsFromYaml.cpp +++ b/test/kinetics/kineticsFromYaml.cpp @@ -250,6 +250,6 @@ TEST(Kinetics, ElectrochemFromYaml) kin->getFwdRatesOfProgress(ropf.data()); kin->getRevRatesOfProgress(ropr.data()); - EXPECT_NEAR(ropf[0], 0.279762523, 1e-8); - EXPECT_NEAR(ropr[0], 0.045559637, 1e-8); + EXPECT_NEAR(ropf[0], 0.279762338, 1e-8); + EXPECT_NEAR(ropr[0], 0.045559670, 1e-8); } diff --git a/test/thermo/BinarySolutionTabulatedThermo_Test.cpp b/test/thermo/BinarySolutionTabulatedThermo_Test.cpp index 6145907f2..b5ebf8312 100644 --- a/test/thermo/BinarySolutionTabulatedThermo_Test.cpp +++ b/test/thermo/BinarySolutionTabulatedThermo_Test.cpp @@ -64,22 +64,22 @@ 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] = { - 3839.8896369, - 5260.8982298, - 5764.7095442, - 7786.4293148, - 10411.4737952, - 15276.7855795, - 17900.2429773, - 22085.4823903, - 25989.1433421 + 3839.8896914480647, + 5260.8983334513332, + 5764.7097019695211, + 7786.429533070881, + 10411.474081913055, + 15276.785945165157, + 17900.243436157067, + 22085.482962782506, + 25989.144060372793 }; double xmin = 0.10; double xmax = 0.75; int numSteps= 9; double dx = (xmax-xmin)/(numSteps-1); - for (int i = 0; i < 9; ++i) + for (int i = 0; i < numSteps; ++i) { set_defect_X(xmin + i*dx); EXPECT_NEAR(expected_result[i], test_phase->entropy_mole(), 1.e-6); @@ -96,15 +96,15 @@ 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] = { - -19347891.6985338, - -14757822.3571570, - -12593133.5581558, - -12626837.8005517, - -12131010.3944173, - -10322881.7583731, - - 9573869.7268930, - -10260863.6562655, - -10579827.0933861 + -19347891.714810669, + -14757822.388050893, + -12593133.605195494, + -12626837.865623865, + -12131010.479908356, + -10322881.86739888, + - 9573869.8636945337, + -10260863.826955771, + -10579827.307551134 }; double xmin = 0.10; @@ -112,7 +112,7 @@ TEST_F(BinarySolutionTabulatedThermo_Test,chem_potentials) int numSteps= 9; double dx = (xmax-xmin)/(numSteps-1); vector_fp chemPotentials(2); - for (int i = 0; i < 9; ++i) + for (int i = 0; i < numSteps; ++i) { set_defect_X(xmin + i*dx); test_phase->getChemPotentials(&chemPotentials[0]); @@ -129,7 +129,7 @@ TEST_F(BinarySolutionTabulatedThermo_Test,mole_fractions) int numSteps= 9; double dx = (xmax-xmin)/(numSteps-1); vector_fp molefracs(2); - for (int i = 0; i < 9; ++i) + for (int i = 0; i < numSteps; ++i) { set_defect_X(xmin + i*dx); test_phase->getMoleFractions(&molefracs[0]); @@ -142,15 +142,15 @@ 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] = { - 30514.7522401, - 21514.8418794, - 14848.0284372, - 15965.4824414, - 18272.5669557, - 24453.5170723, - 25299.0032059, - 28474.6986124, - 30810.0938144 + 30514.752294683516, + 21514.841983025333, + 14848.02859501992, + 15965.482659621264, + 18272.567242414199, + 24453.517437971925, + 25299.003664716853, + 28474.69918493319, + 30810.094532734405 }; double xmin = 0.10; diff --git a/test/thermo/MaskellSolidSolnPhase_Test.cpp b/test/thermo/MaskellSolidSolnPhase_Test.cpp index 9bfa63a54..b1363d222 100644 --- a/test/thermo/MaskellSolidSolnPhase_Test.cpp +++ b/test/thermo/MaskellSolidSolnPhase_Test.cpp @@ -9,9 +9,9 @@ namespace Cantera { -static const double expected_result_0[9] = {1.2338461168724738e7, 8.011774549216799e6, 4.990989640314685e6, 2.415973128783114e6, 0., -2.415973128783114e6, -4.99098964031469e6, -8.0117745492168e6, -1.2338461168724738e7}; -static const double expected_result_5000[9] = { 1.233625377465302e7, 8.00995666545047e6, 4.989677478024063e6, 2.41528026460977e6, 0., -2.415280264609771e6, -4.989677478024068e6, -8.00995666545047e6, -1.233625377465302e7 }; -static const double expected_result_minus_5000[9] = { 1.2340671035887627e7, 8.013594700219031e6, 4.992303607179179e6, 2.4166670154679064e6, 0., -2.4166670154679064e6, -4.9923036071791835e6, -8.013594700219034e6, -1.2340671035887627e7}; +static const double expected_result_0[9] = {1.2338461937651645e7, 8.0117750485066967e6, 4.9909899513507355e6, 2.4159732793453853e6, 0., -2.415973279345389e6, -4.9909899513507383e6, -8.0117750485066995e6, -1.2338461937651645e7}; +static const double expected_result_5000[9] = { 1.2336254543579847e7, 8.0099571647402933e6, 4.9896777890600581e6, 2.4152804151720102e6, 0., -2.4152804151720135e6, -4.9896777890600609e6, -8.0099571647402961e6, -1.2336254543579847e7 }; +static const double expected_result_minus_5000[9] = { 1.2340671804814456e7, 8.0135951995088588e6, 4.9923039182151733e6, 2.4166671660301457e6, 0., -2.4166671660301457e6, -4.9923039182151733e6, -8.0135951995088588e6, -1.2340671804814456e7}; class MaskellSolidSolnPhase_Test : public testing::Test { diff --git a/test/thermo/RedlichKisterTest.cpp b/test/thermo/RedlichKisterTest.cpp index ff96cb2bc..b5778e7e9 100644 --- a/test/thermo/RedlichKisterTest.cpp +++ b/test/thermo/RedlichKisterTest.cpp @@ -9,15 +9,15 @@ namespace Cantera { static const double expected_chempot[9] = { - -1.2791500420236044e+007, - -1.2618554504124604e+007, - -1.2445418272766629e+007, - -1.2282611679165890e+007, - -1.2134110753109487e+007, - -1.1999465396970615e+007, - -1.1882669410525253e+007, - -1.1792994839484975e+007, - -1.1730895987035934e+007 + -1.2791500499152161e+007, + -1.2618554573674981e+007, + -1.2445418333486753e+007, + -1.2282611731533309e+007, + -1.2134110797552738e+007, + -1.1999465433876401e+007, + -1.1882669440244285e+007, + -1.1792994862336770e+007, + -1.1730896003312804e+007 }; class RedlichKister_Test : public testing::Test diff --git a/test/thermo/RedlichKwongMFTP_Test.cpp b/test/thermo/RedlichKwongMFTP_Test.cpp index 75c88c41b..64e8e4628 100644 --- a/test/thermo/RedlichKwongMFTP_Test.cpp +++ b/test/thermo/RedlichKwongMFTP_Test.cpp @@ -38,15 +38,15 @@ TEST_F(RedlichKwongMFTP_Test, chem_potentials) // where gamma_k is the activity coefficient. Run regression test against values calculated using // the model. const double expected_result[9] = { - -4.573578072583122e+008, - -4.573471168532005e+008, - -4.573375753640399e+008, - -4.573290069609340e+008, - -4.573212699618942e+008, - -4.573142489246118e+008, - -4.573078488392255e+008, - -4.573019907983406e+008, - -4.572966087236250e+008 + -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; @@ -124,31 +124,31 @@ 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] = { - 1.587112190732014e+002, - 1.541966713372675e+002, - 1.501635359781652e+002, - 1.465162036435630e+002, - 1.431857735462774e+002, - 1.401207850479111e+002 + 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 p2[6] = { - 6.267097216456422e+002, - 5.993217207540168e+002, - 5.659501111117172e+002, - 5.199644273242080e+002, - 3.393007538579040e+002, - 2.756259035569044e+002 + 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 p3[6] = { - 6.841288400828764e+002, - 6.668789423328959e+002, - 6.485130892980700e+002, - 6.288103574172300e+002, - 6.074749284756613e+002, - 5.841013398471708e+002 + 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) @@ -156,13 +156,13 @@ TEST_F(RedlichKwongMFTP_Test, setTP) 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); + EXPECT_NEAR(test_phase->density(),rho1[i],1.e-8); test_phase->setState_TP(temp, 7389370.); - EXPECT_NEAR(test_phase->density(),p2[i],1.e-8); + EXPECT_NEAR(test_phase->density(),rho2[i],1.e-8); test_phase->setState_TP(temp, 9236712.5); - EXPECT_NEAR(test_phase->density(),p3[i],1.e-8); + EXPECT_NEAR(test_phase->density(),rho3[i],1.e-8); } } diff --git a/test/thermo/phaseConstructors.cpp b/test/thermo/phaseConstructors.cpp index bffcae0b8..f9808be6e 100644 --- a/test/thermo/phaseConstructors.cpp +++ b/test/thermo/phaseConstructors.cpp @@ -110,10 +110,10 @@ TEST(IonsFromNeutralConstructor, fromXML) p->getChemPotentials(mu.data()); // Values for regression testing only -- no reference values known for comparison - EXPECT_NEAR(p->density(), 1984.3225978174073, 1e-6); - EXPECT_NEAR(p->enthalpy_mass(), -14737778.668383721, 1e-6); + EXPECT_NEAR(p->density(), 1984.2507319669949, 1e-6); + EXPECT_NEAR(p->enthalpy_mass(), -14738312.44316336, 1e-6); EXPECT_NEAR(mu[0], -4.66404010e+08, 1e1); - EXPECT_NEAR(mu[1], -2.88157298e+06, 1e-1); + EXPECT_NEAR(mu[1], -2.88157316e+06, 1e-1); } TEST(IonsFromNeutralConstructor, fromScratch) @@ -150,10 +150,10 @@ TEST(IonsFromNeutralConstructor, fromScratch) p.getChemPotentials(mu.data()); // Values for regression testing only -- same as XML test - EXPECT_NEAR(p.density(), 1984.3225978174073, 1e-6); - EXPECT_NEAR(p.enthalpy_mass(), -14737778.668383721, 1e-6); + EXPECT_NEAR(p.density(), 1984.2507319669949, 1e-6); + EXPECT_NEAR(p.enthalpy_mass(), -14738312.44316336, 1e-6); EXPECT_NEAR(mu[0], -4.66404010e+08, 1e1); - EXPECT_NEAR(mu[1], -2.88157298e+06, 1e-1); + EXPECT_NEAR(mu[1], -2.88157316e+06, 1e-1); } class CtiConversionTest : public testing::Test @@ -322,12 +322,12 @@ TEST_F(ConstructFromScratch, RedlichKwongMFTP) p.setState_TP(300, 200 * OneAtm); EXPECT_NEAR(p.pressure(), 200 * OneAtm, 1e-5); // Arbitrary regression test values - EXPECT_NEAR(p.density(), 892.421, 2e-3); - EXPECT_NEAR(p.enthalpy_mole(), -404848642.3797, 1e-3); + EXPECT_NEAR(p.density(), 892.405, 2e-3); + EXPECT_NEAR(p.enthalpy_mole(), -404848641.9409, 1e-3); p.setMoleFractionsByName("CO2:.6, H2O:0.02, H2:0.38"); p.setState_TP(350, 180*OneAtm); - EXPECT_NEAR(p.density(), 181.568, 2e-3); + EXPECT_NEAR(p.density(), 181.565, 2e-3); EXPECT_NEAR(p.gibbs_mass(), -1.0607e7, 2e3); } @@ -465,9 +465,9 @@ TEST(DebyeHuckel, fromScratch) "OH-:1.3765E-6,NaCl(aq):0.98492"); // Regression test based on XML input file - EXPECT_NEAR(p.density(), 60.296, 2e-2); - EXPECT_NEAR(p.cp_mass(), 1.58213e5, 2e0); - EXPECT_NEAR(p.entropy_mass(), 4.01268e3, 2e-2); + EXPECT_NEAR(p.density(), 60.296, 1e-2); + EXPECT_NEAR(p.cp_mass(), 1.58216e5, 2e0); + EXPECT_NEAR(p.entropy_mass(), 4.01279e3, 2e-2); vector_fp actcoeff(p.nSpecies()); vector_fp mu_ss(p.nSpecies()); p.getMolalityActivityCoefficients(actcoeff.data()); @@ -500,9 +500,9 @@ TEST(MargulesVPSSTP, fromScratch) -1.757e7, -3.77e5, -7.627e3, 4.958e3, 0.0, 0.0, 0.0, 0.0); // Regression test based on LiKCl_liquid.xml - EXPECT_NEAR(p.density(), 2042.1165603245981, 1e-9); - EXPECT_NEAR(p.gibbs_mass(), -9682981.421693124, 1e-5); - EXPECT_NEAR(p.cp_mole(), 67478.48085733457, 1e-8); + EXPECT_NEAR(p.density(), 2041.9831422315356, 1e-9); + EXPECT_NEAR(p.gibbs_mass(), -9683614.0890585743, 1e-5); + EXPECT_NEAR(p.cp_mole(), 67478.48085733457, 1e-9); } TEST(LatticeSolidPhase, fromScratch) @@ -533,9 +533,9 @@ TEST(LatticeSolidPhase, fromScratch) p.setState_TP(725, 10 * OneAtm); // Regression test based on modified version of Li7Si3_ls.xml - EXPECT_NEAR(p.enthalpy_mass(), -2077821.9295456698, 1e-6); + EXPECT_NEAR(p.enthalpy_mass(), -2077955.0584538165, 1e-6); double mu_ref[] = {-4.62717474e+08, -4.64248485e+07, 1.16370186e+05}; - double vol_ref[] = {0.09557086, 0.2, 0.09557086}; + double vol_ref[] = {0.095564748201438857, 0.2, 0.095570863884152812}; vector_fp mu(p.nSpecies()); vector_fp vol(p.nSpecies()); p.getChemPotentials(mu.data()); @@ -561,9 +561,9 @@ TEST(IdealSolidSolnPhase, fromScratch) p.addSpecies(s); } p.setState_TPX(500, 2e5, "sp1:0.1, sp2:0.89, sp3:0.01"); - EXPECT_NEAR(p.density(), 10.1786978, 1e-6); - EXPECT_NEAR(p.enthalpy_mass(), -15642803.3884617, 1e-4); - EXPECT_NEAR(p.gibbs_mole(), -313642293.1654253, 1e-4); + EXPECT_NEAR(p.density(), 10.1787080, 1e-6); + EXPECT_NEAR(p.enthalpy_mass(), -15642788.8547624, 1e-4); + EXPECT_NEAR(p.gibbs_mole(), -313642312.7114608, 1e-4); } static void set_hmw_interactions(HMWSoln& p) { @@ -644,8 +644,8 @@ TEST(HMWSoln, fromScratch) double acMolRef[] = {0.9341, 1.0191, 3.9637, 1.0191, 0.4660}; double mfRef[] = {0.8198, 0.0901, 0.0000, 0.0901, 0.0000}; double activitiesRef[] = {0.7658, 6.2164, 0.0000, 6.2164, 0.0000}; - double mollRef[] = {55.5084, 6.0997, 0.0000, 6.0997, 0.0000}; - double mu0Ref[] = {-317.175788, -186.014558, 0.0017225, -441.615429, -322.000412}; // kJ/gmol + double mollRef[] = {55.5093, 6.0997, 0.0000, 6.0997, 0.0000}; + double mu0Ref[] = {-317.175791, -186.014570, 0.0017225, -441.615456, -322.000432}; // kJ/gmol for (size_t k = 0 ; k < N; k++) { EXPECT_NEAR(acMol[k], acMolRef[k], 2e-4); @@ -752,11 +752,11 @@ TEST(PDSS_SSVol, fromScratch) EXPECT_NEAR(p.gibbs_mole(), -7801634.1184443515, 2e-8); p.setState_TP(400, 2*OneAtm); EXPECT_NEAR(p.density(), 495.06986080, 2e-8); - EXPECT_NEAR(p.molarVolume(), 0.01402024350418708, 2e-12); + EXPECT_NEAR(p.molarVolume(), 0.014018223587243668, 2e-12); p.setState_TP(500, 2*OneAtm); EXPECT_NEAR(p.density(), 484.66590, 2e-8); - EXPECT_NEAR(p.enthalpy_mass(), 1236522.9439646902, 2e-8); - EXPECT_NEAR(p.entropy_mole(), 49848.48843237689, 2e-8); + EXPECT_NEAR(p.enthalpy_mass(), 1236701.0904197122, 2e-8); + EXPECT_NEAR(p.entropy_mole(), 49848.488477407751, 2e-8); } TEST(Species, fromYaml) diff --git a/test/thermo/thermoFromYaml.cpp b/test/thermo/thermoFromYaml.cpp index f377256ea..02e14317a 100644 --- a/test/thermo/thermoFromYaml.cpp +++ b/test/thermo/thermoFromYaml.cpp @@ -21,8 +21,8 @@ TEST(ThermoFromYaml, simpleIdealGas) { IdealGasPhase thermo("ideal-gas.yaml", "simple"); EXPECT_EQ(thermo.nSpecies(), (size_t) 3); - EXPECT_DOUBLE_EQ(thermo.density(), 7.031763356741983); - EXPECT_DOUBLE_EQ(thermo.cp_mass(), 1037.7632754708304); + EXPECT_DOUBLE_EQ(thermo.density(), 7.0318220966379288); + EXPECT_DOUBLE_EQ(thermo.cp_mass(), 1037.7546065787594); } TEST(ThermoFromYaml, failDuplicateSpecies) @@ -75,7 +75,7 @@ TEST(ThermoFromYaml, StoichSubstance1) EXPECT_EQ(thermo->nSpecies(), (size_t) 1); EXPECT_EQ(thermo->nElements(), (size_t) 2); EXPECT_DOUBLE_EQ(thermo->density(), 2165.0); - EXPECT_DOUBLE_EQ(thermo->cp_mass(), 864.8437519457644); // Regression test based on XML + EXPECT_DOUBLE_EQ(thermo->cp_mass(), 864.88371960557095); // Regression test based on XML } TEST(ThermoFromYaml, StoichSubstance2) @@ -116,7 +116,7 @@ TEST(ThermoFromYaml, WaterSSTP) thermo->setState_TP(350, 2*OneAtm); // Regression tests based on XML EXPECT_NEAR(thermo->density(), 973.7736331, 1e-6); - EXPECT_NEAR(thermo->enthalpy_mass(), -15649442.2898854, 1e-6); + EXPECT_NEAR(thermo->enthalpy_mass(), -15649685.52296013, 1e-6); } TEST(ThermoFromYaml, FixedChemPot) @@ -134,8 +134,8 @@ TEST(ThermoFromYaml, Margules) EXPECT_EQ(thermo->type(), "Margules"); // Regression test based on LiKCl_liquid.xml - EXPECT_NEAR(thermo->density(), 2042.1165603245981, 1e-9); - EXPECT_NEAR(thermo->gibbs_mass(), -9682981.421693124, 1e-5); + EXPECT_NEAR(thermo->density(), 2041.9831422315351, 1e-9); + EXPECT_NEAR(thermo->gibbs_mass(), -9683614.0890585743, 1e-5); EXPECT_NEAR(thermo->cp_mole(), 67478.48085733457, 1e-8); } @@ -156,8 +156,8 @@ TEST(ThermoFromYaml, DebyeHuckel_bdot_ak) // Regression test based on XML input file EXPECT_EQ(thermo->type(), "DebyeHuckel"); EXPECT_NEAR(thermo->density(), 60.296, 1e-2); - EXPECT_NEAR(thermo->cp_mass(), 1.58213e5, 1e0); - EXPECT_NEAR(thermo->entropy_mass(), 4.04222e3, 1e-2); + EXPECT_NEAR(thermo->cp_mass(), 1.58216e5, 1e0); + EXPECT_NEAR(thermo->entropy_mass(), 4.04233e3, 1e-2); vector_fp actcoeff(thermo->nSpecies()); vector_fp mu_ss(thermo->nSpecies()); @@ -179,9 +179,9 @@ TEST(ThermoFromYaml, DebyeHuckel_beta_ij) // Regression test based on XML input file EXPECT_EQ(thermo->type(), "DebyeHuckel"); - EXPECT_NEAR(thermo->density(), 122.264, 1e-3); - EXPECT_NEAR(thermo->cp_mass(), 81262.8, 1e-1); - EXPECT_NEAR(thermo->entropy_mass(), 4022.27, 1e-2); + EXPECT_NEAR(thermo->density(), 122.262, 1e-3); + EXPECT_NEAR(thermo->cp_mass(), 81263.5, 1e-1); + EXPECT_NEAR(thermo->entropy_mass(), 4022.35, 1e-2); vector_fp actcoeff(thermo->nSpecies()); vector_fp mu_ss(thermo->nSpecies()); @@ -205,10 +205,10 @@ TEST(ThermoFromYaml, IonsFromNeutral) thermo->getChemPotentials(mu.data()); // Values for regression testing only -- same as "fromScratch" test - EXPECT_NEAR(thermo->density(), 1984.3225978174073, 1e-6); - EXPECT_NEAR(thermo->enthalpy_mass(), -14737778.668383721, 1e-6); + EXPECT_NEAR(thermo->density(), 1984.2507319669949, 1e-6); + EXPECT_NEAR(thermo->enthalpy_mass(), -14738312.44316336, 1e-6); EXPECT_NEAR(mu[0], -4.66404010e+08, 1e1); - EXPECT_NEAR(mu[1], -2.88157298e+06, 1e-1); + EXPECT_NEAR(mu[1], -2.88157316e+06, 1e-1); } TEST(ThermoFromYaml, IdealSolnGas_gas) @@ -228,11 +228,11 @@ TEST(ThermoFromYaml, IdealSolnGas_liquid) EXPECT_NEAR(thermo->gibbs_mole(), -7801634.1184443515, 2e-8); thermo->setState_TP(400, 2*OneAtm); EXPECT_NEAR(thermo->density(), 495.06986080, 2e-8); - EXPECT_NEAR(thermo->molarVolume(), 0.01402024350418708, 2e-12); + EXPECT_NEAR(thermo->molarVolume(), 0.014018223587243668, 2e-12); thermo->setState_TP(500, 2*OneAtm); EXPECT_NEAR(thermo->density(), 484.66590, 2e-8); - EXPECT_NEAR(thermo->enthalpy_mass(), 1236522.9439646902, 2e-8); - EXPECT_NEAR(thermo->entropy_mole(), 49848.48843237689, 2e-8); + EXPECT_NEAR(thermo->enthalpy_mass(), 1236701.0904197122, 2e-8); + EXPECT_NEAR(thermo->entropy_mole(), 49848.488477407751, 2e-8); } TEST(ThermoFromYaml, RedlichKister) @@ -244,13 +244,13 @@ TEST(ThermoFromYaml, RedlichKister) thermo->setMoleFractionsByName("Li(C6): 0.6375, V(C6): 0.3625"); thermo->getChemPotentials(chemPotentials.data()); thermo->getdlnActCoeffdlnX_diag(dlnActCoeffdx.data()); - EXPECT_NEAR(chemPotentials[0], -1.2618554504124604e+007, 1e-6); + EXPECT_NEAR(chemPotentials[0], -1.2618554573674981e+007, 1e-6); EXPECT_NEAR(dlnActCoeffdx[0], 0.200612, 1e-6); thermo->setMoleFractionsByName("Li(C6): 0.8625, V(C6): 0.1375"); thermo->getChemPotentials(chemPotentials.data()); thermo->getdlnActCoeffdlnX_diag(dlnActCoeffdx.data()); - EXPECT_NEAR(chemPotentials[0], -1.1792994839484975e+07, 1e-6); + EXPECT_NEAR(chemPotentials[0], -1.179299486233677e+07, 1e-6); EXPECT_NEAR(dlnActCoeffdx[0], -0.309379, 1e-6); } @@ -259,8 +259,8 @@ TEST(ThermoFromYaml, MaskellSolidSoln) auto thermo = newThermo("thermo-models.yaml", "MaskellSolidSoln"); vector_fp chemPotentials(2); thermo->getChemPotentials(chemPotentials.data()); - EXPECT_NEAR(chemPotentials[0], -4.989677478024063e6, 1e-6); - EXPECT_NEAR(chemPotentials[1], 4.989677478024063e6 + 1000, 1e-6); + EXPECT_NEAR(chemPotentials[0], -4.989677789060059e6, 1e-6); + EXPECT_NEAR(chemPotentials[1], 4.989677789060059e6 + 1000, 1e-6); } TEST(ThermoFromYaml, HMWSoln) @@ -278,8 +278,8 @@ TEST(ThermoFromYaml, HMWSoln) double acMolRef[] = {0.9341, 1.0191, 3.9637, 1.0191, 0.4660}; double mfRef[] = {0.8198, 0.0901, 0.0000, 0.0901, 0.0000}; double activitiesRef[] = {0.7658, 6.2164, 0.0000, 6.2164, 0.0000}; - double mollRef[] = {55.5084, 6.0997, 0.0000, 6.0997, 0.0000}; - double mu0Ref[] = {-317.175788, -186.014558, 0.0017225, -441.615429, -322.000412}; // kJ/gmol + double mollRef[] = {55.5093, 6.0997, 0.0000, 6.0997, 0.0000}; + double mu0Ref[] = {-317.175792, -186.014569, 0.0017225, -441.615456, -322.000432}; // kJ/gmol for (size_t k = 0 ; k < N; k++) { EXPECT_NEAR(acMol[k], acMolRef[k], 2e-4); @@ -294,10 +294,10 @@ TEST(ThermoFromYaml, HMWSoln_HKFT) { auto thermo = newThermo("thermo-models.yaml", "HMW-NaCl-HKFT"); double mvRef[] = {0.01815224, 0.00157182, 0.01954605, 0.00173137, -0.0020266}; - double hRef[] = {-2.84097589e+08, -2.38159643e+08, -1.68846908e+08, + double hRef[] = {-2.84097587e+08, -2.38159643e+08, -1.68846908e+08, 3.59728865e+06, -2.29291570e+08}; - double acoeffRef[] = {0.922402064, 1.21860196, 1.21860175, 5.08172471, - 0.59832209}; + double acoeffRef[] = {0.922403480, 1.21859875, 1.21859855, 5.08171133, + 0.5983205}; // Regression test based on HMWSoln.fromScratch_HKFT size_t N = thermo->nSpecies(); @@ -315,14 +315,14 @@ TEST(ThermoFromYaml, HMWSoln_HKFT) TEST(ThermoFromYaml, RedlichKwong_CO2) { auto thermo = newThermo("thermo-models.yaml", "CO2-RK"); - EXPECT_NEAR(thermo->density(), 892.420938853, 1e-8); - EXPECT_NEAR(thermo->enthalpy_mass(), -9199743.7500511, 1e-6); - EXPECT_NEAR(thermo->cp_mass(), 2219.899777820, 1e-8); + EXPECT_NEAR(thermo->density(), 892.404657616, 1e-8); + EXPECT_NEAR(thermo->enthalpy_mass(), -9199911.5290408, 1e-6); + EXPECT_NEAR(thermo->cp_mass(), 2219.940330064, 1e-8); thermo->setState_TPX(350, 180*OneAtm, "CO2:0.6, H2O:0.02, H2:0.38"); - EXPECT_NEAR(thermo->density(), 181.567887542, 1e-8); - EXPECT_NEAR(thermo->enthalpy_mass(), -8872890.9496462, 1e-6); - EXPECT_NEAR(thermo->cp_mass(), 3358.439021094, 1e-8); + EXPECT_NEAR(thermo->density(), 181.564971902, 1e-8); + EXPECT_NEAR(thermo->enthalpy_mass(), -8873033.2793978, 1e-6); + EXPECT_NEAR(thermo->cp_mass(), 3358.492543261, 1e-8); } TEST(ThermoFromYaml, PureFluid_nitrogen) @@ -330,7 +330,7 @@ TEST(ThermoFromYaml, PureFluid_nitrogen) auto thermo = newThermo("thermo-models.yaml", "nitrogen"); thermo->setState_TP(70, 2*OneAtm); EXPECT_NEAR(thermo->density(), 841.0420151, 1e-6); - EXPECT_NEAR(thermo->gibbs_mole(), -17654452.8821914, 1e-6); + EXPECT_NEAR(thermo->gibbs_mole(), -17654454.0912211, 1e-6); } TEST(ThermoFromYaml, ConstDensityThermo) @@ -346,9 +346,9 @@ TEST(ThermoFromYaml, IdealSolidSolnPhase) auto thermo = newThermo("thermo-models.yaml", "IdealSolidSolnPhase"); // Regression test following IdealSolidSolnPhase.fromScratch - EXPECT_NEAR(thermo->density(), 10.1786978, 1e-6); - EXPECT_NEAR(thermo->enthalpy_mass(), -15642803.3884617, 1e-4); - EXPECT_NEAR(thermo->gibbs_mole(), -313642293.1654253, 1e-4); + EXPECT_NEAR(thermo->density(), 10.1787080, 1e-6); + EXPECT_NEAR(thermo->enthalpy_mass(), -15642788.8547624, 1e-4); + EXPECT_NEAR(thermo->gibbs_mole(), -313642312.7114608, 1e-4); } TEST(ThermoFromYaml, Lattice) @@ -356,9 +356,9 @@ TEST(ThermoFromYaml, Lattice) auto thermo = newThermo("thermo-models.yaml", "Li7Si3_and_interstitials"); // Regression test based on modified version of Li7Si3_ls.xml - EXPECT_NEAR(thermo->enthalpy_mass(), -2077821.9295456698, 1e-6); + EXPECT_NEAR(thermo->enthalpy_mass(), -2077955.0584538165, 1e-6); double mu_ref[] = {-4.62717474e+08, -4.64248485e+07, 1.16370186e+05}; - double vol_ref[] = {0.09557086, 0.2, 0.09557086}; + double vol_ref[] = {0.095564748201438871, 0.2, 0.09557086}; vector_fp mu(thermo->nSpecies()); vector_fp vol(thermo->nSpecies()); thermo->getChemPotentials(mu.data()); @@ -381,8 +381,8 @@ TEST(ThermoFromYaml, BinarySolutionTabulatedThermo) { auto thermo = newThermo("thermo-models.yaml", "graphite-anode"); EXPECT_NEAR(thermo->density(), 5031.7, 1e-5); - EXPECT_NEAR(thermo->enthalpy_mass(), -32501.11354902755, 1e-9); - EXPECT_NEAR(thermo->entropy_mass(), 90.44311338593356, 1e-12); + EXPECT_NEAR(thermo->enthalpy_mass(), -32501.245047302145, 1e-9); + EXPECT_NEAR(thermo->entropy_mass(), 90.443481807823474, 1e-12); thermo->setMoleFractionsByName("Li[anode]: 0.55, V[anode]: 0.45"); - EXPECT_NEAR(thermo->gibbs_mass(), -87065.61349532499, 1e-9); + EXPECT_NEAR(thermo->gibbs_mass(), -87066.246182649265, 1e-9); } diff --git a/test/thermo/thermoParameterizations.cpp b/test/thermo/thermoParameterizations.cpp index 32508f18d..138e07d34 100644 --- a/test/thermo/thermoParameterizations.cpp +++ b/test/thermo/thermoParameterizations.cpp @@ -175,9 +175,9 @@ TEST(SpeciesThermo, Shomate2FromYaml1) { st->validate("CO"); st->updatePropertiesTemp(1500, &cp_R, &h_RT, &s_R); EXPECT_DOUBLE_EQ(st->refPressure(), OneAtm); - EXPECT_DOUBLE_EQ(cp_R, 4.2365023429076265); - EXPECT_DOUBLE_EQ(h_RT, -5.747001162488512); - EXPECT_DOUBLE_EQ(s_R, 29.878976075583324); + EXPECT_DOUBLE_EQ(cp_R, 4.2365020788908732); + EXPECT_DOUBLE_EQ(h_RT, -5.747000804338211); + EXPECT_DOUBLE_EQ(s_R, 29.878974213540165); } TEST(SpeciesThermo, Nasa9PolyFromYaml) { @@ -228,7 +228,7 @@ TEST(SpeciesThermo, Mu0PolyFromYaml) { auto st = newSpeciesThermo(data); double cp_R, h_RT, s_R; st->updatePropertiesTemp(310, &cp_R, &h_RT, &s_R); - EXPECT_DOUBLE_EQ(cp_R, -11226.315195362145); - EXPECT_DOUBLE_EQ(h_RT, -774.4330249157999); - EXPECT_DOUBLE_EQ(s_R, -433.36374517067503); + EXPECT_DOUBLE_EQ(cp_R, -11226.315743743922); + EXPECT_DOUBLE_EQ(h_RT, -774.43302435932878); + EXPECT_DOUBLE_EQ(s_R, -433.36374417010006); } diff --git a/test_problems/ChemEquil_ionizedGas/output_blessed.txt b/test_problems/ChemEquil_ionizedGas/output_blessed.txt index 5fae6cfed..b83f57250 100644 --- a/test_problems/ChemEquil_ionizedGas/output_blessed.txt +++ b/test_problems/ChemEquil_ionizedGas/output_blessed.txt @@ -1,336 +1,336 @@ -Initial T = 207.283, pres = 5.89439e-09 atm -Final T = 207.283, pres = 5.89439e-09 atm -enthalpy = -91746.5 -entropy = 11980.8 -Gibbs function = -2.57518e+06 -heat capacity c_p = 1009.36 -heat capacity c_v = 721.229 +Initial T = 207.282, pres = 5.89429e-09 atm +Final T = 207.282, pres = 5.89429e-09 atm +enthalpy = -91747.5 +entropy = 11980.7 +Gibbs function = -2.57513e+06 +heat capacity c_p = 1009.35 +heat capacity c_v = 721.223 -Initial T = 207.283, pres = 5.89439e-08 atm -Final T = 207.283, pres = 5.89439e-08 atm -enthalpy = -91746.5 -entropy = 11317.4 -Gibbs function = -2.43765e+06 -heat capacity c_p = 1009.36 -heat capacity c_v = 721.229 +Initial T = 207.282, pres = 5.89429e-08 atm +Final T = 207.282, pres = 5.89429e-08 atm +enthalpy = -91747.5 +entropy = 11317.3 +Gibbs function = -2.43762e+06 +heat capacity c_p = 1009.35 +heat capacity c_v = 721.223 -Initial T = 207.283, pres = 5.89439e-07 atm -Final T = 207.283, pres = 5.89439e-07 atm -enthalpy = -91746.5 +Initial T = 207.282, pres = 5.89429e-07 atm +Final T = 207.282, pres = 5.89429e-07 atm +enthalpy = -91747.5 entropy = 10653.9 -Gibbs function = -2.30013e+06 -heat capacity c_p = 1009.36 -heat capacity c_v = 721.229 +Gibbs function = -2.3001e+06 +heat capacity c_p = 1009.35 +heat capacity c_v = 721.223 -Initial T = 207.283, pres = 5.89439e-06 atm -Final T = 207.283, pres = 5.89439e-06 atm -enthalpy = -91746.5 -entropy = 9990.5 -Gibbs function = -2.16261e+06 -heat capacity c_p = 1009.36 -heat capacity c_v = 721.229 +Initial T = 207.282, pres = 5.89429e-06 atm +Final T = 207.282, pres = 5.89429e-06 atm +enthalpy = -91747.5 +entropy = 9990.41 +Gibbs function = -2.16258e+06 +heat capacity c_p = 1009.35 +heat capacity c_v = 721.223 -Initial T = 207.283, pres = 5.89439e-05 atm -Final T = 207.283, pres = 5.89439e-05 atm -enthalpy = -91746.5 -entropy = 9327.05 -Gibbs function = -2.02509e+06 -heat capacity c_p = 1009.36 -heat capacity c_v = 721.229 +Initial T = 207.282, pres = 5.89429e-05 atm +Final T = 207.282, pres = 5.89429e-05 atm +enthalpy = -91747.5 +entropy = 9326.97 +Gibbs function = -2.02506e+06 +heat capacity c_p = 1009.35 +heat capacity c_v = 721.223 -Initial T = 207.283, pres = 0.000589439 atm -Final T = 207.283, pres = 0.000589439 atm -enthalpy = -91746.5 -entropy = 8663.6 -Gibbs function = -1.88757e+06 -heat capacity c_p = 1009.36 -heat capacity c_v = 721.229 +Initial T = 207.282, pres = 0.000589429 atm +Final T = 207.282, pres = 0.000589429 atm +enthalpy = -91747.5 +entropy = 8663.53 +Gibbs function = -1.88754e+06 +heat capacity c_p = 1009.35 +heat capacity c_v = 721.223 -Initial T = 207.283, pres = 0.00589439 atm -Final T = 207.283, pres = 0.00589439 atm -enthalpy = -91746.5 -entropy = 8000.16 -Gibbs function = -1.75005e+06 -heat capacity c_p = 1009.36 -heat capacity c_v = 721.229 +Initial T = 207.282, pres = 0.00589429 atm +Final T = 207.282, pres = 0.00589429 atm +enthalpy = -91747.5 +entropy = 8000.09 +Gibbs function = -1.75002e+06 +heat capacity c_p = 1009.35 +heat capacity c_v = 721.223 -Initial T = 414.143, pres = 1.17767e-08 atm -Final T = 414.143, pres = 1.17767e-08 atm -enthalpy = 117856 -entropy = 12482.2 -Gibbs function = -5.05157e+06 -heat capacity c_p = 1022.57 -heat capacity c_v = 734.437 +Initial T = 414.143, pres = 1.17766e-08 atm +Final T = 414.143, pres = 1.17766e-08 atm +enthalpy = 117855 +entropy = 12482.1 +Gibbs function = -5.05153e+06 +heat capacity c_p = 1022.56 +heat capacity c_v = 734.431 -Initial T = 414.143, pres = 1.17767e-07 atm -Final T = 414.143, pres = 1.17767e-07 atm -enthalpy = 117856 -entropy = 11818.8 -Gibbs function = -4.77681e+06 -heat capacity c_p = 1022.57 -heat capacity c_v = 734.437 +Initial T = 414.143, pres = 1.17766e-07 atm +Final T = 414.143, pres = 1.17766e-07 atm +enthalpy = 117855 +entropy = 11818.7 +Gibbs function = -4.77677e+06 +heat capacity c_p = 1022.56 +heat capacity c_v = 734.431 -Initial T = 414.143, pres = 1.17767e-06 atm -Final T = 414.143, pres = 1.17767e-06 atm -enthalpy = 117856 -entropy = 11155.3 -Gibbs function = -4.50205e+06 -heat capacity c_p = 1022.57 -heat capacity c_v = 734.437 +Initial T = 414.143, pres = 1.17766e-06 atm +Final T = 414.143, pres = 1.17766e-06 atm +enthalpy = 117855 +entropy = 11155.2 +Gibbs function = -4.50201e+06 +heat capacity c_p = 1022.56 +heat capacity c_v = 734.431 -Initial T = 414.143, pres = 1.17767e-05 atm -Final T = 414.143, pres = 1.17767e-05 atm -enthalpy = 117856 -entropy = 10491.9 -Gibbs function = -4.22728e+06 -heat capacity c_p = 1022.57 -heat capacity c_v = 734.437 +Initial T = 414.143, pres = 1.17766e-05 atm +Final T = 414.143, pres = 1.17766e-05 atm +enthalpy = 117855 +entropy = 10491.8 +Gibbs function = -4.22725e+06 +heat capacity c_p = 1022.56 +heat capacity c_v = 734.431 -Initial T = 414.143, pres = 0.000117767 atm -Final T = 414.143, pres = 0.000117767 atm -enthalpy = 117856 -entropy = 9828.43 -Gibbs function = -3.95252e+06 -heat capacity c_p = 1022.57 -heat capacity c_v = 734.437 +Initial T = 414.143, pres = 0.000117766 atm +Final T = 414.143, pres = 0.000117766 atm +enthalpy = 117855 +entropy = 9828.35 +Gibbs function = -3.95249e+06 +heat capacity c_p = 1022.56 +heat capacity c_v = 734.431 -Initial T = 414.143, pres = 0.00117767 atm -Final T = 414.143, pres = 0.00117767 atm -enthalpy = 117856 -entropy = 9164.98 -Gibbs function = -3.67776e+06 -heat capacity c_p = 1022.57 -heat capacity c_v = 734.437 +Initial T = 414.143, pres = 0.00117766 atm +Final T = 414.143, pres = 0.00117766 atm +enthalpy = 117855 +entropy = 9164.91 +Gibbs function = -3.67773e+06 +heat capacity c_p = 1022.56 +heat capacity c_v = 734.431 -Initial T = 414.143, pres = 0.0117767 atm -Final T = 414.143, pres = 0.0117767 atm -enthalpy = 117856 -entropy = 8501.54 -Gibbs function = -3.403e+06 -heat capacity c_p = 1022.57 -heat capacity c_v = 734.437 +Initial T = 414.143, pres = 0.0117766 atm +Final T = 414.143, pres = 0.0117766 atm +enthalpy = 117855 +entropy = 8501.47 +Gibbs function = -3.40297e+06 +heat capacity c_p = 1022.56 +heat capacity c_v = 734.431 -Initial T = 1153.16, pres = 3.27918e-08 atm -Final T = 1152.47, pres = 3.27723e-08 atm -enthalpy = 930594 -entropy = 13299.8 +Initial T = 1153.17, pres = 3.27917e-08 atm +Final T = 1152.47, pres = 3.27722e-08 atm +enthalpy = 930593 +entropy = 13299.7 Gibbs function = -1.43969e+07 -heat capacity c_p = 1172.94 -heat capacity c_v = 884.809 +heat capacity c_p = 1172.93 +heat capacity c_v = 884.803 -Initial T = 1152.47, pres = 3.27723e-07 atm -Final T = 1152.61, pres = 3.27762e-07 atm -enthalpy = 930634 -entropy = 12636.3 +Initial T = 1152.47, pres = 3.27722e-07 atm +Final T = 1152.62, pres = 3.27761e-07 atm +enthalpy = 930633 +entropy = 12636.2 Gibbs function = -1.36341e+07 heat capacity c_p = 1172.96 +heat capacity c_v = 884.825 + +Initial T = 1152.62, pres = 3.27761e-06 atm +Final T = 1152.67, pres = 3.27774e-06 atm +enthalpy = 930646 +entropy = 11972.8 +Gibbs function = -1.287e+07 +heat capacity c_p = 1172.96 heat capacity c_v = 884.832 -Initial T = 1152.61, pres = 3.27762e-06 atm -Final T = 1152.66, pres = 3.27775e-06 atm -enthalpy = 930647 -entropy = 11972.9 -Gibbs function = -1.287e+07 -heat capacity c_p = 1172.97 -heat capacity c_v = 884.839 - -Initial T = 1152.66, pres = 3.27775e-05 atm -Final T = 1152.68, pres = 3.27779e-05 atm -enthalpy = 930651 -entropy = 11309.4 +Initial T = 1152.67, pres = 3.27774e-05 atm +Final T = 1152.68, pres = 3.27778e-05 atm +enthalpy = 930650 +entropy = 11309.3 Gibbs function = -1.21054e+07 -heat capacity c_p = 1172.97 -heat capacity c_v = 884.841 +heat capacity c_p = 1172.96 +heat capacity c_v = 884.834 -Initial T = 1152.68, pres = 0.000327779 atm -Final T = 1152.68, pres = 0.00032778 atm -enthalpy = 930652 -entropy = 10646 +Initial T = 1152.68, pres = 0.000327778 atm +Final T = 1152.69, pres = 0.000327779 atm +enthalpy = 930651 +entropy = 10645.9 Gibbs function = -1.13407e+07 -heat capacity c_p = 1172.97 -heat capacity c_v = 884.842 +heat capacity c_p = 1172.96 +heat capacity c_v = 884.835 -Initial T = 1152.68, pres = 0.0032778 atm -Final T = 1152.68, pres = 0.00327781 atm -enthalpy = 930652 -entropy = 9982.52 +Initial T = 1152.69, pres = 0.00327779 atm +Final T = 1152.69, pres = 0.0032778 atm +enthalpy = 930651 +entropy = 9982.44 Gibbs function = -1.0576e+07 -heat capacity c_p = 1172.97 -heat capacity c_v = 884.842 +heat capacity c_p = 1172.96 +heat capacity c_v = 884.835 -Initial T = 1152.68, pres = 0.0327781 atm -Final T = 1152.68, pres = 0.0327781 atm -enthalpy = 930653 -entropy = 9319.07 -Gibbs function = -9.81127e+06 -heat capacity c_p = 1172.97 -heat capacity c_v = 884.842 +Initial T = 1152.69, pres = 0.032778 atm +Final T = 1152.69, pres = 0.032778 atm +enthalpy = 930651 +entropy = 9319 +Gibbs function = -9.81124e+06 +heat capacity c_p = 1172.96 +heat capacity c_v = 884.835 -Initial T = 3008.94, pres = 8.55633e-08 atm -Final T = 1764.11, pres = 5.3752e-08 atm +Initial T = 3008.96, pres = 8.55631e-08 atm +Final T = 1764.11, pres = 5.37516e-08 atm enthalpy = 2.94317e+06 -entropy = 14438.6 -Gibbs function = -2.25281e+07 -heat capacity c_p = 1254.18 -heat capacity c_v = 945.446 +entropy = 14438.5 +Gibbs function = -2.2528e+07 +heat capacity c_p = 1254.17 +heat capacity c_v = 945.438 -Initial T = 1764.11, pres = 5.3752e-07 atm -Final T = 1879.19, pres = 5.69028e-07 atm -enthalpy = 2.9751e+06 -entropy = 13729.9 -Gibbs function = -2.28259e+07 -heat capacity c_p = 1261.81 -heat capacity c_v = 954.993 +Initial T = 1764.11, pres = 5.37516e-07 atm +Final T = 1879.19, pres = 5.69024e-07 atm +enthalpy = 2.97509e+06 +entropy = 13729.8 +Gibbs function = -2.28257e+07 +heat capacity c_p = 1261.8 +heat capacity c_v = 954.985 -Initial T = 1879.19, pres = 5.69028e-06 atm -Final T = 2006.78, pres = 6.03356e-06 atm +Initial T = 1879.19, pres = 5.69024e-06 atm +Final T = 2006.78, pres = 6.03353e-06 atm enthalpy = 3.00988e+06 -entropy = 13025.8 -Gibbs function = -2.31301e+07 -heat capacity c_p = 1269.31 -heat capacity c_v = 964.67 +entropy = 13025.7 +Gibbs function = -2.313e+07 +heat capacity c_p = 1269.3 +heat capacity c_v = 964.662 -Initial T = 2006.78, pres = 6.03356e-05 atm -Final T = 2147.22, pres = 6.40375e-05 atm +Initial T = 2006.78, pres = 6.03353e-05 atm +Final T = 2147.23, pres = 6.40372e-05 atm enthalpy = 3.04739e+06 entropy = 12327.1 -Gibbs function = -2.34218e+07 -heat capacity c_p = 1276.53 -heat capacity c_v = 974.347 +Gibbs function = -2.34216e+07 +heat capacity c_p = 1276.52 +heat capacity c_v = 974.339 -Initial T = 2147.22, pres = 0.000640375 atm -Final T = 2299.14, pres = 0.000679482 atm +Initial T = 2147.23, pres = 0.000640372 atm +Final T = 2299.15, pres = 0.000679478 atm enthalpy = 3.08701e+06 entropy = 11634.4 -Gibbs function = -2.36622e+07 -heat capacity c_p = 1283.27 -heat capacity c_v = 983.817 +Gibbs function = -2.36621e+07 +heat capacity c_p = 1283.26 +heat capacity c_v = 983.809 -Initial T = 2299.14, pres = 0.00679482 atm -Final T = 2457.5, pres = 0.0071917 atm -enthalpy = 3.12723e+06 -entropy = 10948.3 -Gibbs function = -2.37781e+07 -heat capacity c_p = 1289.27 -heat capacity c_v = 992.753 +Initial T = 2299.15, pres = 0.00679478 atm +Final T = 2457.5, pres = 0.00719166 atm +enthalpy = 3.12722e+06 +entropy = 10948.2 +Gibbs function = -2.3778e+07 +heat capacity c_p = 1289.26 +heat capacity c_v = 992.745 -Initial T = 2457.5, pres = 0.071917 atm -Final T = 2610.53, pres = 0.0756447 atm +Initial T = 2457.5, pres = 0.0719166 atm +Final T = 2610.54, pres = 0.0756444 atm enthalpy = 3.165e+06 -entropy = 10268.9 -Gibbs function = -2.36423e+07 -heat capacity c_p = 1294.24 -heat capacity c_v = 1000.63 +entropy = 10268.8 +Gibbs function = -2.36422e+07 +heat capacity c_p = 1294.23 +heat capacity c_v = 1000.62 -Initial T = 6437.5, pres = 1.86538e-07 atm -Final T = 2945.66, pres = 1.02718e-07 atm +Initial T = 6437.54, pres = 1.86538e-07 atm +Final T = 2945.67, pres = 1.02717e-07 atm enthalpy = 7.43931e+06 -entropy = 16362.2 -Gibbs function = -4.0758e+07 -heat capacity c_p = 1321.41 -heat capacity c_v = 968.083 +entropy = 16362.1 +Gibbs function = -4.07579e+07 +heat capacity c_p = 1321.4 +heat capacity c_v = 968.075 -Initial T = 2945.66, pres = 1.02718e-06 atm -Final T = 3079.99, pres = 1.07046e-06 atm +Initial T = 2945.67, pres = 1.02717e-06 atm +Final T = 3080.01, pres = 1.07046e-06 atm enthalpy = 7.48317e+06 -entropy = 15549.9 -Gibbs function = -4.04105e+07 -heat capacity c_p = 1323.23 -heat capacity c_v = 971.072 +entropy = 15549.8 +Gibbs function = -4.04104e+07 +heat capacity c_p = 1323.22 +heat capacity c_v = 971.064 -Initial T = 3079.99, pres = 1.07046e-05 atm -Final T = 3207.45, pres = 1.11114e-05 atm +Initial T = 3080.01, pres = 1.07046e-05 atm +Final T = 3207.47, pres = 1.11114e-05 atm enthalpy = 7.52439e+06 -entropy = 14740.4 +entropy = 14740.3 Gibbs function = -3.97547e+07 -heat capacity c_p = 1324.78 -heat capacity c_v = 973.762 +heat capacity c_p = 1324.77 +heat capacity c_v = 973.755 -Initial T = 3207.45, pres = 0.000111114 atm -Final T = 3318.6, pres = 0.000114605 atm +Initial T = 3207.47, pres = 0.000111114 atm +Final T = 3318.63, pres = 0.000114605 atm enthalpy = 7.55976e+06 -entropy = 13933.4 -Gibbs function = -3.86797e+07 -heat capacity c_p = 1326 -heat capacity c_v = 976.083 +entropy = 13933.3 +Gibbs function = -3.86798e+07 +heat capacity c_p = 1325.99 +heat capacity c_v = 976.075 -Initial T = 3318.6, pres = 0.00114605 atm -Final T = 3417.1, pres = 0.00117569 atm +Initial T = 3318.63, pres = 0.00114605 atm +Final T = 3417.14, pres = 0.0011757 atm enthalpy = 7.5898e+06 -entropy = 13129.1 -Gibbs function = -3.72737e+07 -heat capacity c_p = 1326.98 -heat capacity c_v = 978.355 +entropy = 13129 +Gibbs function = -3.72738e+07 +heat capacity c_p = 1326.97 +heat capacity c_v = 978.348 -Initial T = 3417.1, pres = 0.0117569 atm -Final T = 3555.18, pres = 0.012144 atm -enthalpy = 7.62902e+06 -entropy = 12328.9 -Gibbs function = -3.62024e+07 -heat capacity c_p = 1328.33 -heat capacity c_v = 982.219 +Initial T = 3417.14, pres = 0.011757 atm +Final T = 3555.21, pres = 0.0121441 atm +enthalpy = 7.62903e+06 +entropy = 12328.8 +Gibbs function = -3.62025e+07 +heat capacity c_p = 1328.32 +heat capacity c_v = 982.212 -Initial T = 3555.18, pres = 0.12144 atm -Final T = 3800.17, pres = 0.127987 atm +Initial T = 3555.21, pres = 0.121441 atm +Final T = 3800.19, pres = 0.127987 atm enthalpy = 7.69536e+06 entropy = 11537 Gibbs function = -3.61473e+07 -heat capacity c_p = 1331 -heat capacity c_v = 989.741 +heat capacity c_p = 1330.99 +heat capacity c_v = 989.733 -Initial T = 7052.08, pres = 2.37509e-07 atm -Final T = 3293.99, pres = 1.2339e-07 atm +Initial T = 7052.13, pres = 2.37509e-07 atm +Final T = 3294, pres = 1.2339e-07 atm enthalpy = 1.09488e+07 -entropy = 17407.2 -Gibbs function = -4.63903e+07 -heat capacity c_p = 1343.53 -heat capacity c_v = 963.973 +entropy = 17407.1 +Gibbs function = -4.639e+07 +heat capacity c_p = 1343.52 +heat capacity c_v = 963.965 -Initial T = 3293.99, pres = 1.2339e-06 atm -Final T = 3516.01, pres = 1.31045e-06 atm +Initial T = 3294, pres = 1.2339e-06 atm +Final T = 3516.02, pres = 1.31044e-06 atm enthalpy = 1.10263e+07 -entropy = 16535.4 -Gibbs function = -4.71122e+07 -heat capacity c_p = 1346.82 -heat capacity c_v = 969.17 +entropy = 16535.2 +Gibbs function = -4.71119e+07 +heat capacity c_p = 1346.81 +heat capacity c_v = 969.162 -Initial T = 3516.01, pres = 1.31045e-05 atm -Final T = 3766.66, pres = 1.39577e-05 atm +Initial T = 3516.02, pres = 1.31044e-05 atm +Final T = 3766.67, pres = 1.39576e-05 atm enthalpy = 1.11128e+07 -entropy = 15668.2 -Gibbs function = -4.79042e+07 -heat capacity c_p = 1350.74 -heat capacity c_v = 975.267 +entropy = 15668.1 +Gibbs function = -4.79039e+07 +heat capacity c_p = 1350.73 +heat capacity c_v = 975.259 -Initial T = 3766.66, pres = 0.000139577 atm -Final T = 4050.36, pres = 0.000149089 atm +Initial T = 3766.67, pres = 0.000139576 atm +Final T = 4050.36, pres = 0.000149088 atm enthalpy = 1.12092e+07 -entropy = 14806.5 -Gibbs function = -4.87625e+07 -heat capacity c_p = 1355.57 -heat capacity c_v = 982.6 +entropy = 14806.4 +Gibbs function = -4.87622e+07 +heat capacity c_p = 1355.56 +heat capacity c_v = 982.592 -Initial T = 4050.36, pres = 0.00149089 atm -Final T = 4371.57, pres = 0.00159659 atm +Initial T = 4050.36, pres = 0.00149088 atm +Final T = 4371.58, pres = 0.00159658 atm enthalpy = 1.13163e+07 -entropy = 13951 -Gibbs function = -4.96714e+07 -heat capacity c_p = 1361.54 -heat capacity c_v = 991.482 +entropy = 13950.9 +Gibbs function = -4.96711e+07 +heat capacity c_p = 1361.53 +heat capacity c_v = 991.474 -Initial T = 4371.57, pres = 0.0159659 atm -Final T = 4734.02, pres = 0.0171296 atm +Initial T = 4371.58, pres = 0.0159658 atm +Final T = 4734.03, pres = 0.0171296 atm enthalpy = 1.14342e+07 -entropy = 13102.7 -Gibbs function = -5.05943e+07 -heat capacity c_p = 1368.64 +entropy = 13102.6 +Gibbs function = -5.05941e+07 +heat capacity c_p = 1368.63 heat capacity c_v = 1002 -Initial T = 4734.02, pres = 0.171296 atm -Final T = 5139.7, pres = 0.18387 atm +Initial T = 4734.03, pres = 0.171296 atm +Final T = 5139.72, pres = 0.183869 atm enthalpy = 1.15616e+07 -entropy = 12263.1 -Gibbs function = -5.14671e+07 -heat capacity c_p = 1376.17 -heat capacity c_v = 1013.69 +entropy = 12263 +Gibbs function = -5.14669e+07 +heat capacity c_p = 1376.16 +heat capacity c_v = 1013.68 diff --git a/test_problems/ChemEquil_ionizedGas/table_blessed.csv b/test_problems/ChemEquil_ionizedGas/table_blessed.csv index 7f187fb20..a8b51e800 100644 --- a/test_problems/ChemEquil_ionizedGas/table_blessed.csv +++ b/test_problems/ChemEquil_ionizedGas/table_blessed.csv @@ -1,43 +1,43 @@ Temperature, Pressure, N2, O2, N, O, NO, NO+, Electron, N+, O+, N2+, O2+ - 207.3, 0.0005972, 0.7885, 0.2115, 9.555e-113, 1.181e-56, 1.825e-23, 0, 0, 0, 0, 0, 0 - 207.3, 0.005972, 0.7885, 0.2115, 3.022e-113, 3.734e-57, 1.825e-23, 0, 0, 0, 0, 0, 0 - 207.3, 0.05972, 0.7885, 0.2115, 9.555e-114, 1.181e-57, 1.825e-23, 0, 0, 0, 0, 0, 0 - 207.3, 0.5972, 0.7885, 0.2115, 3.022e-114, 3.734e-58, 1.825e-23, 0, 0, 0, 0, 0, 0 - 207.3, 5.972, 0.7885, 0.2115, 9.555e-115, 1.181e-58, 1.825e-23, 0, 0, 0, 0, 0, 0 - 207.3, 59.72, 0.7885, 0.2115, 3.022e-115, 3.734e-59, 1.825e-23, 0, 0, 0, 0, 0, 0 - 207.3, 597.2, 0.7885, 0.2115, 9.555e-116, 1.181e-59, 1.825e-23, 0, 0, 0, 0, 0, 0 - 414.1, 0.001193, 0.7885, 0.2115, 2.069e-53, 1.874e-25, 5.586e-12, 1.183e-103, 1.183e-103, 0, 0, 0, 9.54e-127 - 414.1, 0.01193, 0.7885, 0.2115, 6.541e-54, 5.925e-26, 5.586e-12, 7.311e-104, 7.311e-104, 0, 0, 0, 5.894e-127 - 414.1, 0.1193, 0.7885, 0.2115, 2.069e-54, 1.874e-26, 5.586e-12, 4.517e-104, 4.517e-104, 0, 0, 0, 3.642e-127 - 414.1, 1.193, 0.7885, 0.2115, 6.541e-55, 5.925e-27, 5.586e-12, 2.791e-104, 2.791e-104, 0, 0, 0, 2.25e-127 - 414.1, 11.93, 0.7885, 0.2115, 2.069e-55, 1.874e-27, 5.586e-12, 1.724e-104, 1.724e-104, 0, 0, 0, 1.39e-127 - 414.1, 119.3, 0.7885, 0.2115, 6.541e-56, 5.925e-28, 5.586e-12, 1.065e-104, 1.065e-104, 0, 0, 0, 8.59e-128 - 414.1, 1193, 0.7885, 0.2115, 2.069e-56, 1.874e-28, 5.586e-12, 6.583e-105, 6.583e-105, 0, 0, 0, 5.308e-128 - 1152, 0.003321, 0.7884, 0.2114, 2.863e-15, 2.234e-05, 0.0001345, 9.192e-24, 9.192e-24, 1.626e-56, 3.106e-43, 1.233e-46, 3.28e-32 - 1153, 0.03321, 0.7884, 0.2115, 9.112e-16, 7.089e-06, 0.0001347, 2.465e-23, 2.465e-23, 1.395e-56, 2.654e-43, 3.33e-46, 8.817e-32 - 1153, 0.3321, 0.7884, 0.2115, 2.887e-16, 2.244e-06, 0.0001347, 6.549e-23, 6.549e-23, 1.177e-56, 2.236e-43, 8.867e-46, 2.345e-31 - 1153, 3.321, 0.7884, 0.2115, 9.136e-17, 7.099e-07, 0.0001347, 1.735e-22, 1.735e-22, 9.874e-57, 1.875e-43, 2.351e-45, 6.214e-31 - 1153, 33.21, 0.7884, 0.2115, 2.89e-17, 2.245e-07, 0.0001347, 4.591e-22, 4.591e-22, 8.263e-57, 1.569e-43, 6.221e-45, 1.644e-30 - 1153, 332.1, 0.7884, 0.2115, 9.138e-18, 7.1e-08, 0.0001347, 1.152e-21, 1.152e-21, 6.556e-57, 1.245e-43, 1.561e-44, 4.124e-30 - 1153, 3321, 0.7884, 0.2115, 2.89e-18, 2.245e-08, 0.0001347, 9.172e-22, 9.172e-22, 1.651e-57, 3.135e-44, 1.243e-44, 3.285e-30 + 207.3, 0.0005972, 0.7885, 0.2115, 9.533e-113, 1.179e-56, 1.825e-23, 0, 0, 0, 0, 0, 0 + 207.3, 0.005972, 0.7885, 0.2115, 3.015e-113, 3.729e-57, 1.825e-23, 0, 0, 0, 0, 0, 0 + 207.3, 0.05972, 0.7885, 0.2115, 9.533e-114, 1.179e-57, 1.825e-23, 0, 0, 0, 0, 0, 0 + 207.3, 0.5972, 0.7885, 0.2115, 3.015e-114, 3.729e-58, 1.825e-23, 0, 0, 0, 0, 0, 0 + 207.3, 5.972, 0.7885, 0.2115, 9.533e-115, 1.179e-58, 1.825e-23, 0, 0, 0, 0, 0, 0 + 207.3, 59.72, 0.7885, 0.2115, 3.015e-115, 3.729e-59, 1.825e-23, 0, 0, 0, 0, 0, 0 + 207.3, 597.2, 0.7885, 0.2115, 9.533e-116, 1.179e-59, 1.825e-23, 0, 0, 0, 0, 0, 0 + 414.1, 0.001193, 0.7885, 0.2115, 2.069e-53, 1.874e-25, 5.586e-12, 4.743e-100, 4.743e-100, 0, 0, 0, 3.824e-123 + 414.1, 0.01193, 0.7885, 0.2115, 6.541e-54, 5.925e-26, 5.586e-12, 4.743e-101, 4.743e-101, 0, 0, 0, 3.824e-124 + 414.1, 0.1193, 0.7885, 0.2115, 2.069e-54, 1.874e-26, 5.586e-12, 4.743e-102, 4.743e-102, 0, 0, 0, 3.824e-125 + 414.1, 1.193, 0.7885, 0.2115, 6.541e-55, 5.925e-27, 5.586e-12, 4.743e-103, 4.743e-103, 0, 0, 0, 3.824e-126 + 414.1, 11.93, 0.7885, 0.2115, 2.069e-55, 1.874e-27, 5.586e-12, 4.743e-104, 4.743e-104, 0, 0, 0, 3.824e-127 + 414.1, 119.3, 0.7885, 0.2115, 6.541e-56, 5.925e-28, 5.586e-12, 4.743e-105, 4.743e-105, 0, 0, 0, 3.824e-128 + 414.1, 1193, 0.7885, 0.2115, 2.069e-56, 1.874e-28, 5.586e-12, 4.743e-106, 4.743e-106, 0, 0, 0, 3.824e-129 + 1152, 0.003321, 0.7884, 0.2114, 2.864e-15, 2.235e-05, 0.0001345, 1.102e-22, 1.102e-22, 1.95e-55, 3.725e-42, 1.479e-45, 3.933e-31 + 1153, 0.03321, 0.7884, 0.2115, 9.114e-16, 7.09e-06, 0.0001347, 1.116e-23, 1.116e-23, 6.323e-57, 1.203e-43, 1.509e-46, 3.994e-32 + 1153, 0.3321, 0.7884, 0.2115, 2.888e-16, 2.244e-06, 0.0001347, 1.121e-24, 1.121e-24, 2.016e-58, 3.829e-45, 1.518e-47, 4.014e-33 + 1153, 3.321, 0.7884, 0.2115, 9.138e-17, 7.1e-07, 0.0001347, 1.123e-25, 1.123e-25, 6.391e-60, 1.213e-46, 1.521e-48, 4.021e-34 + 1153, 33.21, 0.7884, 0.2115, 2.89e-17, 2.245e-07, 0.0001347, 1.123e-26, 1.123e-26, 2.023e-61, 3.84e-48, 1.522e-49, 4.023e-35 + 1153, 332.1, 0.7884, 0.2115, 9.141e-18, 7.101e-08, 0.0001347, 1.123e-27, 1.123e-27, 6.398e-63, 1.214e-49, 1.523e-50, 4.023e-36 + 1153, 3321, 0.7884, 0.2115, 2.891e-18, 2.246e-08, 0.0001347, 1.123e-28, 1.123e-28, 2.023e-64, 3.841e-51, 1.523e-51, 4.024e-37 1764, 0.005446, 0.7345, 0.1293, 7.047e-08, 0.1335, 0.00278, 5.61e-11, 5.61e-11, 1.279e-29, 2.263e-21, 1.383e-25, 1.154e-16 1879, 0.05766, 0.7384, 0.1357, 1.608e-07, 0.1218, 0.004184, 1.472e-10, 1.472e-10, 4.308e-28, 2.092e-20, 3.125e-24, 6.605e-16 - 2007, 0.6114, 0.7426, 0.1427, 3.489e-07, 0.1084, 0.006245, 3.68e-10, 3.68e-10, 1.256e-26, 1.732e-19, 6.362e-23, 3.535e-15 - 2147, 6.489, 0.7472, 0.1506, 7.059e-07, 0.09302, 0.009208, 8.567e-10, 8.567e-10, 2.983e-25, 1.225e-18, 1.117e-21, 1.716e-14 - 2299, 68.85, 0.752, 0.1591, 1.288e-06, 0.07561, 0.01332, 1.793e-09, 1.793e-09, 5.239e-24, 6.864e-18, 1.573e-20, 7.206e-14 - 2457, 728.7, 0.7568, 0.1679, 2.009e-06, 0.05658, 0.01867, 3.186e-09, 3.186e-09, 5.818e-23, 2.697e-17, 1.587e-19, 2.417e-13 - 2611, 7665, 0.7613, 0.1765, 2.472e-06, 0.0373, 0.02495, 4.398e-09, 4.398e-09, 3.215e-22, 6.159e-17, 9.61e-19, 5.738e-13 - 2946, 0.01041, 0.6308, 1.393e-06, 0.02415, 0.3449, 0.0001029, 2.912e-06, 2.913e-06, 7.396e-12, 8.35e-10, 3.216e-12, 3.032e-12 - 3080, 0.1085, 0.6361, 5.853e-06, 0.01774, 0.3459, 0.0002489, 3.28e-06, 3.281e-06, 6.299e-12, 8.265e-10, 4.524e-12, 9.624e-12 - 3207, 1.126, 0.6411, 2.749e-05, 0.0117, 0.3466, 0.0006234, 3.384e-06, 3.384e-06, 3.788e-12, 6.566e-10, 4.893e-12, 2.838e-11 - 3319, 11.61, 0.6451, 0.0001486, 0.006702, 0.3464, 0.001629, 3.11e-06, 3.11e-06, 1.453e-12, 3.922e-10, 3.762e-12, 7.586e-11 - 3417, 119.1, 0.6477, 0.0008763, 0.003475, 0.3435, 0.004358, 2.623e-06, 2.623e-06, 4.057e-13, 1.906e-10, 2.273e-12, 1.873e-10 - 3555, 1230, 0.6499, 0.00421, 0.002098, 0.3329, 0.01082, 2.485e-06, 2.485e-06, 1.883e-13, 1.254e-10, 2.028e-12, 4.968e-10 - 3800, 1.297e+04, 0.6534, 0.01248, 0.001863, 0.3095, 0.02275, 3.185e-06, 3.186e-06, 3.119e-13, 1.785e-10, 4.815e-12, 1.621e-09 - 3294, 0.0125, 0.5182, 1.58e-07, 0.1606, 0.3211, 4.646e-05, 1.403e-05, 1.408e-05, 4.794e-09, 5.129e-08, 4.044e-10, 1.185e-11 - 3516, 0.1328, 0.5258, 5.179e-07, 0.1514, 0.3227, 0.0001044, 1.954e-05, 1.963e-05, 9.133e-09, 8.456e-08, 1.06e-09, 4.501e-11 + 2007, 0.6113, 0.7426, 0.1427, 3.49e-07, 0.1084, 0.006245, 3.68e-10, 3.68e-10, 1.256e-26, 1.733e-19, 6.363e-23, 3.535e-15 + 2147, 6.489, 0.7472, 0.1506, 7.059e-07, 0.09302, 0.009208, 8.567e-10, 8.567e-10, 2.984e-25, 1.225e-18, 1.117e-21, 1.717e-14 + 2299, 68.85, 0.752, 0.1591, 1.288e-06, 0.07562, 0.01332, 1.793e-09, 1.793e-09, 5.239e-24, 6.864e-18, 1.573e-20, 7.206e-14 + 2458, 728.7, 0.7568, 0.1679, 2.009e-06, 0.05659, 0.01867, 3.186e-09, 3.187e-09, 5.819e-23, 2.697e-17, 1.588e-19, 2.418e-13 + 2611, 7665, 0.7613, 0.1765, 2.472e-06, 0.0373, 0.02495, 4.398e-09, 4.398e-09, 3.216e-22, 6.16e-17, 9.612e-19, 5.739e-13 + 2946, 0.01041, 0.6308, 1.393e-06, 0.02416, 0.3449, 0.0001029, 2.912e-06, 2.913e-06, 7.398e-12, 8.352e-10, 3.217e-12, 3.032e-12 + 3080, 0.1085, 0.6361, 5.852e-06, 0.01775, 0.3459, 0.0002489, 3.28e-06, 3.281e-06, 6.301e-12, 8.267e-10, 4.526e-12, 9.625e-12 + 3207, 1.126, 0.6411, 2.749e-05, 0.0117, 0.3466, 0.0006234, 3.384e-06, 3.385e-06, 3.789e-12, 6.568e-10, 4.895e-12, 2.838e-11 + 3319, 11.61, 0.6451, 0.0001486, 0.006703, 0.3464, 0.001629, 3.11e-06, 3.111e-06, 1.454e-12, 3.923e-10, 3.764e-12, 7.587e-11 + 3417, 119.1, 0.6477, 0.0008761, 0.003475, 0.3435, 0.004357, 2.623e-06, 2.624e-06, 4.06e-13, 1.907e-10, 2.274e-12, 1.873e-10 + 3555, 1230, 0.6499, 0.004209, 0.002098, 0.3329, 0.01082, 2.485e-06, 2.486e-06, 1.883e-13, 1.255e-10, 2.029e-12, 4.969e-10 + 3800, 1.297e+04, 0.6534, 0.01248, 0.001863, 0.3095, 0.02275, 3.185e-06, 3.187e-06, 3.12e-13, 1.786e-10, 4.816e-12, 1.621e-09 + 3294, 0.0125, 0.5182, 1.58e-07, 0.1606, 0.3211, 4.646e-05, 1.403e-05, 1.408e-05, 4.795e-09, 5.129e-08, 4.045e-10, 1.185e-11 + 3516, 0.1328, 0.5258, 5.178e-07, 0.1514, 0.3227, 0.0001044, 1.954e-05, 1.963e-05, 9.133e-09, 8.456e-08, 1.06e-09, 4.501e-11 3767, 1.414, 0.5345, 1.729e-06, 0.1408, 0.3244, 0.0002361, 2.703e-05, 2.719e-05, 1.669e-08, 1.359e-07, 2.705e-09, 1.701e-10 - 4050, 15.11, 0.5445, 5.91e-06, 0.1286, 0.3262, 0.0005385, 3.701e-05, 3.726e-05, 2.88e-08, 2.11e-07, 6.656e-09, 6.382e-10 + 4050, 15.11, 0.5445, 5.909e-06, 0.1286, 0.3262, 0.0005385, 3.702e-05, 3.726e-05, 2.88e-08, 2.11e-07, 6.656e-09, 6.382e-10 4372, 161.8, 0.556, 2.081e-05, 0.1146, 0.3281, 0.001241, 4.987e-05, 5.025e-05, 4.594e-08, 3.117e-07, 1.555e-08, 2.363e-09 - 4734, 1736, 0.5688, 7.603e-05, 0.09874, 0.3294, 0.002891, 6.556e-05, 6.61e-05, 6.571e-08, 4.295e-07, 3.371e-08, 8.559e-09 - 5140, 1.863e+04, 0.5827, 0.0002894, 0.08126, 0.3288, 0.00681, 8.306e-05, 8.378e-05, 8.126e-08, 5.379e-07, 6.601e-08, 2.99e-08 + 4734, 1736, 0.5688, 7.603e-05, 0.09875, 0.3294, 0.002891, 6.556e-05, 6.61e-05, 6.572e-08, 4.296e-07, 3.371e-08, 8.559e-09 + 5140, 1.863e+04, 0.5827, 0.0002894, 0.08127, 0.3288, 0.00681, 8.307e-05, 8.378e-05, 8.127e-08, 5.379e-07, 6.602e-08, 2.99e-08 diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt b/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt index 66b9cd125..c9dce0da6 100644 --- a/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt @@ -22,9 +22,9 @@ Unknown Cantera EOS to VCSnonideal: 'FixedChemPot' -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 -Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 - LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 +MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 +Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 + LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 ================================================================================ ================ Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== @@ -47,9 +47,9 @@ Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 -Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 - LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 +MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 +Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 + LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 ================================================================================ ==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== @@ -76,16 +76,16 @@ Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles -MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 -Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 - LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 +MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 +Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 + LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 Elemental Abundances: Target_kmol ElemType ElActive Li 1.105050000000E+02 0 1 K 3.000000000000E+00 0 1 Cl 1.000000000000E+01 0 1 Si 1.500000000000E+00 0 1 - LC -5.551115123126E-17 3 1 + LC 0.000000000000E+00 3 1 Chemical Potentials: (J/kmol) Species (phase) SS0ChemPot StarChemPot @@ -120,7 +120,7 @@ VCS CALCULATION METHOD K 3.000000000000E+00 3.000000000000E+00 0 Cl 1.000000000000E+01 1.000000000000E+01 0 Si 1.500000000000E+00 1.500000000000E+00 0 - LC 0.000000000000E+00 -6.071532165919E-17 3 + LC 0.000000000000E+00 -4.336808689942E-18 3 USER ESTIMATE OF EQUILIBRIUM Stan. Chem. Pot. in J/kmol @@ -156,7 +156,7 @@ VCS CALCULATION METHOD KCl(L) 3.0000000E+00 3.0000000E-01 -9.6036E+01 0 Li7Si3(S) 5.0000000E-01 5.0000000E-01 -8.1524E+01 0 V(i) 5.0000000E-01 5.0000000E-01 -6.7587E-01 0 - Li(i) 1.3977687E-13 1.3977687E-13 -3.2527E+01 KMolNum + Li(i) 1.3977264E-13 1.3977264E-13 -3.2527E+01 KMolNum -------------------------------------------------------------------------------- @@ -165,7 +165,7 @@ VCS CALCULATION METHOD | Components| LiFixed LiCl(L) KCl(L) Li7Si3(S) V(i) | | NonComponent | Moles | 100 7 3 0.5 0.5 | DG/RT Rxn | ----------------------------------------------------------------------------------------------- - 5 Li(i) | 1.4e-13 | -1.00 0.00 0.00 0.00 -1.00 | -1.67e-15 | + 5 Li(i) | 1.4e-13 | -1.00 0.00 0.00 0.00 -1.00 | 6.66e-16 | ----------------------------------------------------------------------------------------------- @@ -176,22 +176,22 @@ VCS CALCULATION METHOD | Element | Li K Cl Si LC_1_Li7Si | | PhaseName |KMolTarget | 111 3 10 1.5 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------ - 0 MoltenSalt_e | 1.000e+01 | 7 3 10 0 0 | -8.94316801288E+02 | - 1 Li7Si3_and_I | 1.000e+00 | 3.5 0 0 1.5 -5.57e-17 | -4.10997872170E+01 | - 2 LiFixed | 1.000e+02 | 100 0 0 0 0 | -3.18526476251E+03 | + 0 MoltenSalt_e | 1.000e+01 | 7 3 10 0 0 | -8.94317803632E+02 | + 1 Li7Si3_and_I | 1.000e+00 | 3.5 0 0 1.5 -4.43e-18 | -4.10998328109E+01 | + 2 LiFixed | 1.000e+02 | 100 0 0 0 0 | -3.18526811529E+03 | ------------------------------------------------------------------------------------------------------------ - TOTAL | 1.110e+02 | 111 3 10 1.5 -5.57e-17 | -4.12068135102E+03 | + TOTAL | 1.110e+02 | 111 3 10 1.5 -4.43e-18 | -4.12068575173E+03 | ------------------------------------------------------------------------------------------------------------ - Total Dimensionless Gibbs Free Energy = G/RT = -4.1206814E+03 + Total Dimensionless Gibbs Free Energy = G/RT = -4.1206858E+03 Elemental Abundances (kmol): Actual Target Type ElActive Li 1.105050000000E+02 1.105050000000E+02 0 1 K 3.000000000000E+00 3.000000000000E+00 0 1 Cl 1.000000000000E+01 1.000000000000E+01 0 1 Si 1.500000000000E+00 1.500000000000E+00 0 1 - LC -5.572421580530E-17 0.000000000000E+00 3 1 + LC -4.434610288441E-18 0.000000000000E+00 3 1 --------------------------------------------------------------------------------------------- @@ -199,13 +199,13 @@ Chemical Potentials of the Species: (dimensionless) (RT = 5.19779e+06 J/kmol) Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| --------------------------------------------------------------------------------------------------------------------------------------------------- - LiFixed 1.0000500E+02 -3.1851055E+01 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -3.1851E+01 | | -3.185264763E+03 | - LiCl(L) 7.0000000E+00 -8.5938589E+01 -3.0594076E-01 -3.5667494E-01 | 0.0000000E+00 | -8.6601E+01 | | -6.062084343E+02 | - KCl(L) 3.0000000E+00 -9.3494204E+01 -1.3379456E+00 -1.2039728E+00 | 0.0000000E+00 | -9.6036E+01 | | -2.881083670E+02 | - Li7Si3(S) 5.0000000E-01 -8.0830557E+01 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -8.1524E+01 | | -4.076185191E+01 | - V(i) 5.0000000E-01 1.7276566E-02 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -6.7587E-01 | | -3.379353072E-01 | - Li(i) 1.3977687E-13 -2.9281966E+00 0.0000000E+00 -2.9598729E+01 | 0.0000000E+00 | -3.2527E+01 | | -4.546511725E-12 | - -4.120681351E+03 + LiFixed 1.0000500E+02 -3.1851089E+01 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -3.1851E+01 | | -3.185268115E+03 | + LiCl(L) 7.0000000E+00 -8.5938686E+01 -3.0594111E-01 -3.5667494E-01 | 0.0000000E+00 | -8.6601E+01 | | -6.062091156E+02 | + KCl(L) 3.0000000E+00 -9.3494309E+01 -1.3379472E+00 -1.2039728E+00 | 0.0000000E+00 | -9.6036E+01 | | -2.881086881E+02 | + Li7Si3(S) 5.0000000E-01 -8.0830648E+01 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -8.1524E+01 | | -4.076189751E+01 | + V(i) 5.0000000E-01 1.7276586E-02 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -6.7587E-01 | | -3.379352975E-01 | + Li(i) 1.3977264E-13 -2.9281999E+00 0.0000000E+00 -2.9598759E+01 | 0.0000000E+00 | -3.2527E+01 | | -4.546379094E-12 | + -4.120685752E+03 --------------------------------------------------------------------------------------------------------------------------------------------------- @@ -239,73 +239,73 @@ LiFixed 1.000e+02 1.000e+00 -1.656e+08 VCS solver succeeded *************** MoltenSalt_electrolyte ***************** Moles: 10 - + MoltenSalt_electrolyte: - + temperature 625.15 K pressure 101325 Pa - density 2042.12 kg/m^3 - mean mol. weight 52.0409 amu - + density 2041.98 kg/m^3 + mean mol. weight 52.0375 amu + 1 kg 1 kmol ----------- ------------ - enthalpy -7.38456e+06 -3.843e+08 J - internal energy -7.38461e+06 -3.843e+08 J - entropy 2475.86 1.288e+05 J/K - Gibbs function -8.93235e+06 -4.648e+08 J - heat capacity c_p 1331.6 6.93e+04 J/K - heat capacity c_v 1171.83 6.098e+04 J/K - - X Y Chem. Pot. / RT + enthalpy -7.385e+06 -3.843e+08 J + internal energy -7.3851e+06 -3.843e+08 J + entropy 2476 1.288e+05 J/K + Gibbs function -8.9329e+06 -4.648e+08 J + heat capacity c_p 1331.7 6.93e+04 J/K + heat capacity c_v 1171.9 6.098e+04 J/K + + X Y Chem. Pot. / RT ------------- ------------ ------------ - LiCl(L) 0.7 0.570236 -86.6012 - KCl(L) 0.3 0.429764 -96.0361 + LiCl(L) 0.7 0.570224 -86.6013 + KCl(L) 0.3 0.429776 -96.0362 *************** Li7Si3_and_Interstitials(S) ***************** Moles: 1 - + Li7Si3_and_Interstitials(S): - + temperature 625.15 K pressure 101325 Pa density 1390 kg/m^3 - mean mol. weight 66.4218 amu - + mean mol. weight 66.4175 amu + 1 kg 1 kmol ----------- ------------ - enthalpy -2.50059e+06 -1.661e+08 J - internal energy -2.50088e+06 -1.661e+08 J - entropy 6115.97 4.062e+05 J/K - Gibbs function -6.32399e+06 -4.201e+08 J - heat capacity c_p 4196.84 2.788e+05 J/K - heat capacity c_v 4196.84 2.788e+05 J/K - - X Y Chem. Pot. / RT + enthalpy -2.5008e+06 -1.661e+08 J + internal energy -2.501e+06 -1.661e+08 J + entropy 6116.4 4.062e+05 J/K + Gibbs function -6.3244e+06 -4.201e+08 J + heat capacity c_p 4197.1 2.788e+05 J/K + heat capacity c_v 4197.1 2.788e+05 J/K + + X Y Chem. Pot. / RT ------------- ------------ ------------ Li7Si3(S) 0.5 1 -80.8306 - Li(i) 1.39777e-13 1.46065e-14 -31.8338 - V(i) 0.5 7.52765e-23 0.0172766 + Li(i) 1.39773e-13 1.46049e-14 -31.8338 + V(i) 0.5 7.52814e-23 0.0172766 *************** LiFixed ***************** Moles: 100.005 - + LiFixed: - + temperature 625.15 K pressure 101325 Pa density 0.001 kg/m^3 - mean mol. weight 6.941 amu - + mean mol. weight 6.94 amu + 1 kg 1 kmol ----------- ------------ - enthalpy -2.38518e+07 -1.656e+08 J - internal energy -1.23977e+14 -8.605e+14 J + enthalpy -2.3855e+07 -1.656e+08 J + internal energy -1.2399e+14 -8.605e+14 J entropy 0 0 J/K - Gibbs function -2.38518e+07 -1.656e+08 J + Gibbs function -2.3855e+07 -1.656e+08 J heat capacity c_p 0 0 J/K heat capacity c_v 0 0 J/K - - X Y Chem. Pot. / RT + + X Y Chem. Pot. / RT ------------- ------------ ------------ LiFixed 1 1 -31.8511 diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt b/test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt index 2fa5bf2d1..5b94ec142 100644 --- a/test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt @@ -28,9 +28,9 @@ vcs_Cantera_convert: Species Type 1 not known -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 -Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 - LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 +MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 +Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 + LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 ================================================================================ ================ Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== @@ -53,9 +53,9 @@ Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 -Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 - LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 +MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 +Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 + LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 ================================================================================ ==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== @@ -82,16 +82,16 @@ Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles -MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 -Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 - LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 +MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 +Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 + LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 Elemental Abundances: Target_kmol ElemType ElActive Li 1.105050000000E+02 0 1 K 3.000000000000E+00 0 1 Cl 1.000000000000E+01 0 1 Si 1.500000000000E+00 0 1 - LC -5.551115123126E-17 3 1 + LC 0.000000000000E+00 3 1 Chemical Potentials: (J/kmol) Species (phase) SS0ChemPot StarChemPot @@ -147,7 +147,7 @@ VCS CALCULATION METHOD K 3.000000000000E+00 3.000000000000E+00 0 Cl 1.000000000000E+01 1.000000000000E+01 0 Si 1.500000000000E+00 1.500000000000E+00 0 - LC 0.000000000000E+00 -6.071532165919E-17 3 + LC 0.000000000000E+00 -4.336808689942E-18 3 USER ESTIMATE OF EQUILIBRIUM Stan. Chem. Pot. in J/kmol @@ -213,19 +213,19 @@ VCS CALCULATION METHOD --- Li(i) 5.0000E-03 -5.0000E-03 2.4310E+01 | Delta damped from -0.120337 to -0.005 due to Li(i) going negative ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Li(i) 1 5.0000E-03 5.0000E-04-4.5000E-03 | initial nonpos kmoles= 0.000E+00 - --- LiFixed c 1.0000E+02 1.0000E+02 4.5000E-03 | - --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | - --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | - --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | - --- V(i) c 4.9500E-01 4.9950E-01 4.5000E-03 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Li(i) 1 5.0000E-03 5.0000E-04 -4.5000E-03 | initial nonpos kmoles= 0.000E+00 + --- LiFixed c 1.0000E+02 1.0000E+02 4.5000E-03 | + --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | + --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | + --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | + --- V(i) c 4.9500E-01 4.9950E-01 4.5000E-03 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -4.1205696172077E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -4.1206756453367E+03 + --- Total Old Dimensionless Gibbs Free Energy = -4.1205692244414E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206752525561E+03 --- subroutine FORCE: Beginning Slope = -0.109397 --- subroutine FORCE: End Slope = -0.0989949 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -233,20 +233,20 @@ VCS CALCULATION METHOD --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- LiFixed 1.000000E+02 1.000045E+02 -3.185109E+01 -3.185109E+01 - --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01 - --- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660130E+01 -8.660130E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603623E+01 -9.603623E+01 --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01 --- V(i) 4.950000E-01 4.995000E-01 -6.859209E-01 -6.768711E-01 - --- Li(i) 1 5.000000E-03 5.000000E-04 -8.226517E+00 -1.052910E+01 2.431050E+01 2.199886E+01 - --- Norms of Delta G(): 2.431050E+01 2.199886E+01 + --- Li(i) 1 5.000000E-03 5.000000E-04 -8.226517E+00 -1.052910E+01 2.431049E+01 2.199886E+01 + --- Norms of Delta G(): 2.431049E+01 2.199886E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- MoltenSalt_electrolyte = 1.0000000E+01 --- Li7Si3_and_Interstitials(S) = 1.0000000E+00 --- LiFixed = 1.0000450E+02 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -4.1205696172077E+03 - --- Total New Dimensionless Gibbs Free Energy = -4.1206756453367E+03 + --- Total Old Dimensionless Gibbs Free Energy = -4.1205692244414E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206752525561E+03 --- Increment counter increased, step is accepted: 1 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -271,40 +271,40 @@ VCS CALCULATION METHOD --- Li(i) 5.0000E-04 0.0000E+00 2.1999E+01 | Skipped: IC = 0 and DG >0: 2.200E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Li(i) 0 5.0000E-04 1.3963E-13-5.0000E-04 | minor species alternative calc - --- LiFixed c 1.0000E+02 1.0000E+02 5.0000E-04 | - --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | - --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | - --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | - --- V(i) c 4.9950E-01 5.0000E-01 5.0000E-04 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Li(i) 0 5.0000E-04 1.3963E-13 -5.0000E-04 | minor species alternative calc + --- LiFixed c 1.0000E+02 1.0000E+02 5.0000E-04 | + --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | + --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | + --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | + --- V(i) c 4.9950E-01 5.0000E-01 5.0000E-04 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -4.1206756453367E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- Total Old Dimensionless Gibbs Free Energy = -4.1206752525561E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206857517346E+03 --- subroutine FORCE: Beginning Slope = -0.0109994 - --- subroutine FORCE: End Slope = 5.0019e-07 + --- subroutine FORCE: End Slope = 5.0022e-07 --- subroutine FORCE produced no adjustments (al = 0.999955) ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- LiFixed 1.000045E+02 1.000050E+02 -3.185109E+01 -3.185109E+01 - --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01 - --- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660130E+01 -8.660130E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603623E+01 -9.603623E+01 --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01 --- V(i) 4.995000E-01 5.000000E-01 -6.768711E-01 -6.758706E-01 - --- Li(i) 0 5.000000E-04 1.396324E-13 -1.052910E+01 -3.252796E+01 2.199886E+01 -1.000381E-03 - --- Norms of Delta G(): 2.199886E+01 1.000381E-03 + --- Li(i) 0 5.000000E-04 1.396329E-13 -1.052910E+01 -3.252796E+01 2.199886E+01 -1.000440E-03 + --- Norms of Delta G(): 2.199886E+01 1.000440E-03 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- MoltenSalt_electrolyte = 1.0000000E+01 --- Li7Si3_and_Interstitials(S) = 1.0000000E+00 --- LiFixed = 1.0000500E+02 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -4.1206756453367E+03 - --- Total New Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- Total Old Dimensionless Gibbs Free Energy = -4.1206752525561E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206857517346E+03 --- Increment counter increased, step is accepted: 2 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -325,43 +325,43 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- Li(i) 1.3963E-13 1.3969E-16 -1.0004E-03 | Normal calc: diag adjusted from 7.16166e+12 to 7.16166e+12 due to act coeff + --- Li(i) 1.3963E-13 1.3969E-16 -1.0004E-03 | Normal calc: diag adjusted from 7.16164e+12 to 7.16164e+12 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Li(i) 0 1.3963E-13 1.3977E-13 1.3976E-16 | minor species alternative calc - --- LiFixed c 1.0000E+02 1.0000E+02-1.3976E-16 | - --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | - --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | - --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | - --- V(i) c 5.0000E-01 5.0000E-01-1.3976E-16 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Li(i) 0 1.3963E-13 1.3977E-13 1.3976E-16 | minor species alternative calc + --- LiFixed c 1.0000E+02 1.0000E+02 -1.3976E-16 | + --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | + --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | + --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | + --- V(i) c 5.0000E-01 5.0000E-01 -1.3976E-16 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -4.1206861445167E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -4.1206861445167E+03 - --- subroutine FORCE: Beginning Slope = -1.39809e-19 - --- subroutine FORCE: End Slope = 0 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -4.1206857517346E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206857517346E+03 + --- subroutine FORCE: Beginning Slope = -1.39826e-19 + --- subroutine FORCE: End Slope = 9.31017e-32 + --- subroutine FORCE produced no adjustments (al = 1) ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- LiFixed 1.000050E+02 1.000050E+02 -3.185109E+01 -3.185109E+01 - --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01 - --- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660130E+01 -8.660130E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603623E+01 -9.603623E+01 --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01 --- V(i) 5.000000E-01 5.000000E-01 -6.758706E-01 -6.758706E-01 - --- Li(i) 0 1.396324E-13 1.397722E-13 -3.252796E+01 -3.252696E+01 -1.000381E-03 0.000000E+00 - --- Norms of Delta G(): 1.000381E-03 0.000000E+00 + --- Li(i) 0 1.396329E-13 1.397726E-13 -3.252796E+01 -3.252696E+01 -1.000440E-03 6.661338E-16 + --- Norms of Delta G(): 1.000440E-03 6.661338E-16 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- MoltenSalt_electrolyte = 1.0000000E+01 --- Li7Si3_and_Interstitials(S) = 1.0000000E+00 --- LiFixed = 1.0000500E+02 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -4.1206861445167E+03 - --- Total New Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- Total Old Dimensionless Gibbs Free Energy = -4.1206857517346E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206857517346E+03 --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -384,7 +384,7 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Temperature = 6.3e+02 Kelvin Pressure = 1.0132e+05 Pa - total Volume = 0.35041 m**3 + total Volume = 0.35041 m**3 -------------------------------------------------------------------------------- @@ -395,7 +395,7 @@ VCS CALCULATION METHOD KCl(L) 3.0000000E+00 3.0000000E-01 -9.6036E+01 0 Li7Si3(S) 5.0000000E-01 5.0000000E-01 -8.1524E+01 0 V(i) 5.0000000E-01 5.0000000E-01 -6.7587E-01 0 - Li(i) 1.3977220E-13 1.3977220E-13 -3.2527E+01 KMolNum + Li(i) 1.3977264E-13 1.3977264E-13 -3.2527E+01 KMolNum -------------------------------------------------------------------------------- @@ -404,7 +404,7 @@ VCS CALCULATION METHOD | Components| LiFixed LiCl(L) KCl(L) Li7Si3(S) V(i) | | NonComponent | Moles | 100 7 3 0.5 0.5 | DG/RT Rxn | ----------------------------------------------------------------------------------------------- - 5 Li(i) | 1.4e-13 | -1.00 0.00 0.00 0.00 -1.00 | 0 | + 5 Li(i) | 1.4e-13 | -1.00 0.00 0.00 0.00 -1.00 | 6.66e-16 | ----------------------------------------------------------------------------------------------- @@ -415,22 +415,22 @@ VCS CALCULATION METHOD | Element | Li K Cl Si LC_1_Li7Si | | PhaseName |KMolTarget | 111 3 10 1.5 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------ - 0 MoltenSalt_e | 1.000e+01 | 7 3 10 0 0 | -8.94317858985E+02 | - 1 Li7Si3_and_I | 1.000e+00 | 3.5 0 0 1.5 -6.04e-17 | -4.10998353290E+01 | - 2 LiFixed | 1.000e+02 | 100 0 0 0 0 | -3.18526845020E+03 | + 0 MoltenSalt_e | 1.000e+01 | 7 3 10 0 0 | -8.94317803632E+02 | + 1 Li7Si3_and_I | 1.000e+00 | 3.5 0 0 1.5 -4.43e-18 | -4.10998328109E+01 | + 2 LiFixed | 1.000e+02 | 100 0 0 0 0 | -3.18526811529E+03 | ------------------------------------------------------------------------------------------------------------ - TOTAL | 1.110e+02 | 111 3 10 1.5 -6.04e-17 | -4.12068614452E+03 | + TOTAL | 1.110e+02 | 111 3 10 1.5 -4.43e-18 | -4.12068575173E+03 | ------------------------------------------------------------------------------------------------------------ - Total Dimensionless Gibbs Free Energy = G/RT = -4.1206861E+03 + Total Dimensionless Gibbs Free Energy = G/RT = -4.1206858E+03 Elemental Abundances (kmol): Actual Target Type ElActive Li 1.105050000000E+02 1.105050000000E+02 0 1 K 3.000000000000E+00 3.000000000000E+00 0 1 Cl 1.000000000000E+01 1.000000000000E+01 0 1 Si 1.500000000000E+00 1.500000000000E+00 0 1 - LC -6.038819494728E-17 0.000000000000E+00 3 1 + LC -4.434610288441E-18 0.000000000000E+00 3 1 --------------------------------------------------------------------------------------------- @@ -438,13 +438,13 @@ Chemical Potentials of the Species: (dimensionless) (RT = 5.19779e+06 J/kmol) Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| --------------------------------------------------------------------------------------------------------------------------------------------------- - LiFixed 1.0000500E+02 -3.1851092E+01 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -3.1851E+01 | | -3.185268450E+03 | - LiCl(L) 7.0000000E+00 -8.5938692E+01 -3.0594113E-01 -3.5667494E-01 | 0.0000000E+00 | -8.6601E+01 | | -6.062091532E+02 | - KCl(L) 3.0000000E+00 -9.3494315E+01 -1.3379472E+00 -1.2039728E+00 | 0.0000000E+00 | -9.6036E+01 | | -2.881087058E+02 | - Li7Si3(S) 5.0000000E-01 -8.0830653E+01 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -8.1524E+01 | | -4.076190003E+01 | - V(i) 5.0000000E-01 1.7276587E-02 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -6.7587E-01 | | -3.379352969E-01 | - Li(i) 1.3977220E-13 -2.9282001E+00 0.0000000E+00 -2.9598762E+01 | 0.0000000E+00 | -3.2527E+01 | | -4.546365171E-12 | - -4.120686145E+03 + LiFixed 1.0000500E+02 -3.1851089E+01 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -3.1851E+01 | | -3.185268115E+03 | + LiCl(L) 7.0000000E+00 -8.5938686E+01 -3.0594111E-01 -3.5667494E-01 | 0.0000000E+00 | -8.6601E+01 | | -6.062091156E+02 | + KCl(L) 3.0000000E+00 -9.3494309E+01 -1.3379472E+00 -1.2039728E+00 | 0.0000000E+00 | -9.6036E+01 | | -2.881086881E+02 | + Li7Si3(S) 5.0000000E-01 -8.0830648E+01 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -8.1524E+01 | | -4.076189751E+01 | + V(i) 5.0000000E-01 1.7276586E-02 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -6.7587E-01 | | -3.379352975E-01 | + Li(i) 1.3977264E-13 -2.9281999E+00 0.0000000E+00 -2.9598759E+01 | 0.0000000E+00 | -3.2527E+01 | | -4.546379094E-12 | + -4.120685752E+03 --------------------------------------------------------------------------------------------------------------------------------------------------- @@ -483,22 +483,22 @@ Moles: 10 temperature 625.15 K pressure 101325 Pa - density 2042.12 kg/m^3 - mean mol. weight 52.0409 amu + density 2041.98 kg/m^3 + mean mol. weight 52.0375 amu 1 kg 1 kmol ----------- ------------ - enthalpy -7.3846e+06 -3.843e+08 J - internal energy -7.3846e+06 -3.843e+08 J - entropy 2475.9 1.288e+05 J/K - Gibbs function -8.9323e+06 -4.648e+08 J - heat capacity c_p 1331.6 6.93e+04 J/K - heat capacity c_v 1171.8 6.098e+04 J/K + enthalpy -7.385e+06 -3.843e+08 J + internal energy -7.3851e+06 -3.843e+08 J + entropy 2476 1.288e+05 J/K + Gibbs function -8.9329e+06 -4.648e+08 J + heat capacity c_p 1331.7 6.93e+04 J/K + heat capacity c_v 1171.9 6.098e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ - LiCl(L) 0.7 0.570236 -86.6013 - KCl(L) 0.3 0.429764 -96.0362 + LiCl(L) 0.7 0.570224 -86.6013 + KCl(L) 0.3 0.429776 -96.0362 *************** Li7Si3_and_Interstitials(S) ***************** Moles: 1 @@ -508,22 +508,22 @@ Moles: 1 temperature 625.15 K pressure 101325 Pa density 1390 kg/m^3 - mean mol. weight 66.4218 amu + mean mol. weight 66.4175 amu 1 kg 1 kmol ----------- ------------ - enthalpy -2.5006e+06 -1.661e+08 J - internal energy -2.5009e+06 -1.661e+08 J - entropy 6116 4.062e+05 J/K - Gibbs function -6.324e+06 -4.201e+08 J - heat capacity c_p 4196.8 2.788e+05 J/K - heat capacity c_v 4196.8 2.788e+05 J/K + enthalpy -2.5008e+06 -1.661e+08 J + internal energy -2.501e+06 -1.661e+08 J + entropy 6116.4 4.062e+05 J/K + Gibbs function -6.3244e+06 -4.201e+08 J + heat capacity c_p 4197.1 2.788e+05 J/K + heat capacity c_v 4197.1 2.788e+05 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ - Li7Si3(S) 0.5 1 -80.8307 - Li(i) 1.39772e-13 1.4606e-14 -31.8338 - V(i) 0.5 7.52765e-23 0.0172766 + Li7Si3(S) 0.5 1 -80.8306 + Li(i) 1.39773e-13 1.46049e-14 -31.8338 + V(i) 0.5 7.52814e-23 0.0172766 *************** LiFixed ***************** Moles: 100.005 @@ -533,14 +533,14 @@ Moles: 100.005 temperature 625.15 K pressure 101325 Pa density 0.001 kg/m^3 - mean mol. weight 6.941 amu + mean mol. weight 6.94 amu 1 kg 1 kmol ----------- ------------ - enthalpy -2.3852e+07 -1.656e+08 J - internal energy -1.2398e+14 -8.605e+14 J + enthalpy -2.3855e+07 -1.656e+08 J + internal energy -1.2399e+14 -8.605e+14 J entropy 0 0 J/K - Gibbs function -2.3852e+07 -1.656e+08 J + Gibbs function -2.3855e+07 -1.656e+08 J heat capacity c_p 0 0 J/K heat capacity c_v 0 0 J/K diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt index 260da603e..c40d35b9b 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -23,9 +23,9 @@ Unknown Cantera EOS to VCSnonideal: 'HMWSoln' -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 +NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 + air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 + NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 ================================================================================ ================ Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== @@ -55,9 +55,9 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 +NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 + air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 + NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 ================================================================================ ==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== @@ -91,9 +91,9 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A - air 1 0 1 Ideal Gas 7 0.000000e+00 N/A - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A +NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A + air 1 0 1 Ideal Gas 7 0.000000e+00 N/A + NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A Elemental Abundances: Target_kmol ElemType ElActive O 2.000000000000E+00 0 1 @@ -168,13 +168,13 @@ VCS CALCULATION METHOD H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 1.84000E+00 Mol_Num OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 1.60000E-01 Mol_Num CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57248E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89623E+07 2.51762E-14 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89623E+07 2.49543E-14 Mol_Num H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 1.60000E-01 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 2.99919E-20 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 4.71534E-44 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 2.05299E-41 Mol_Num + H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 2.99921E-20 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 4.71533E-44 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 2.05302E-41 Mol_Num NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26792E+08 4.94642E-14 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26792E+08 4.94645E-14 Mol_Num @@ -192,19 +192,19 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType -------------------------------------------------------------------------------- - NaCl(S) 4.7876961E+00 1.0000000E+00 -1.7452E+02 0 - N2 4.0000000E+00 9.7628453E-01 -2.3069E+01 0 - H2O(L) 1.9028340E+00 8.1756460E-01 -1.2400E+02 0 - Cl- 2.1230388E-01 9.1217698E-02 -7.2378E+01 0 - OH- 1.8416159E-09 7.9126188E-10 -1.0883E+02 0 - OH 3.7470071E-07 9.1453628E-08 -1.0769E+02 0 + NaCl(S) 4.7876996E+00 1.0000000E+00 -1.7452E+02 0 + N2 4.0000000E+00 9.7628427E-01 -2.3069E+01 0 + H2O(L) 1.9028329E+00 8.1756694E-01 -1.2400E+02 0 + Cl- 2.1230042E-01 9.1216527E-02 -7.2378E+01 0 + OH- 1.8415913E-09 7.9125405E-10 -1.0883E+02 0 + OH 3.7470362E-07 9.1454313E-08 -1.0769E+02 0 CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0 - Na+ 2.1230388E-01 9.1217698E-02 -1.0214E+02 KMolNum - H2O 9.7165652E-02 2.3715331E-02 -1.2400E+02 KMolNum - H2 1.8735036E-07 4.5726814E-08 -3.2618E+01 KMolNum - H+ 1.8416159E-09 7.9126188E-10 -1.5174E+01 KMolNum - NaCl 3.9992758E-32 9.7610778E-33 -1.7452E+02 KMolNum - O2 8.9458124E-69 2.1834146E-69 -1.8277E+02 KMolNum + Na+ 2.1230042E-01 9.1216527E-02 -1.0214E+02 KMolNum + H2O 9.7166770E-02 2.3715597E-02 -1.2400E+02 KMolNum + H2 1.8735181E-07 4.5727156E-08 -3.2618E+01 KMolNum + H+ 1.8415913E-09 7.9125405E-10 -1.5174E+01 KMolNum + NaCl 3.9992953E-32 9.7611226E-33 -1.7452E+02 KMolNum + O2 8.9458818E-69 2.1834309E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- @@ -229,11 +229,11 @@ VCS CALCULATION METHOD | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73008478356E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04325817395E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35534332075E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73007712838E+02 | + 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04325956007E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35534883230E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286862783E+03 | + TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286855208E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -258,20 +258,20 @@ Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| --------------------------------------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876961E+00 -1.7451699E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.355343321E+02 | - N2 4.0000000E+00 -2.3045224E+01 0.0000000E+00 -2.4001206E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.227690170E+01 | - H2O(L) 1.9028340E+00 -1.2371564E+02 -8.6317845E-02 -2.0142535E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.359578440E+02 | - Cl- 2.1230388E-01 -7.4214139E+01 2.1455995E-01 -2.3945063E+00 |-0.0000000E+00 | -7.2378E+01 |(4.01653E+00)| -1.536603460E+01 | - OH- 1.8416159E-09 -9.1483592E+01 -4.0506503E-01 -2.0957392E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.004221669E-07 | - OH 3.7470071E-07 -9.1487044E+01 0.0000000E+00 -1.6207434E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.035319762E-05 | + NaCl(S) 4.7876996E+00 -1.7451698E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.355348832E+02 | + N2 4.0000000E+00 -2.3045224E+01 0.0000000E+00 -2.4001479E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.227690279E+01 | + H2O(L) 1.9028329E+00 -1.2371563E+02 -8.6316182E-02 -2.0142249E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.359576840E+02 | + Cl- 2.1230042E-01 -7.4214135E+01 2.1455712E-01 -2.3945192E+00 |-0.0000000E+00 | -7.2378E+01 |(4.01655E+00)| -1.536578346E+01 | + OH- 1.8415913E-09 -9.1483587E+01 -4.0506775E-01 -2.0957402E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01655E+00)| -2.004194747E-07 | + OH 3.7470362E-07 -9.1487044E+01 0.0000000E+00 -1.6207426E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.035350799E-05 | CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.000000000E+00 | - Na+ 2.1230388E-01 -1.0397603E+02 2.1455995E-01 -2.3945063E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.168459953E+01 | - H2O 9.7165652E-02 -1.2026175E+02 0.0000000E+00 -3.7416336E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.204886923E+01 | - H2 1.8735036E-07 -1.5717224E+01 0.0000000E+00 -1.6900581E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.110957380E-06 | - H+ 1.8416159E-09 0.0000000E+00 1.7669917E+00 -2.0957392E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.794443221E-08 | - NaCl 3.9992758E-32 -1.0081009E+02 0.0000000E+00 -7.3706905E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.979415882E-30 | - O2 8.9458124E-69 -2.4673669E+01 0.0000000E+00 -1.5809748E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.635036418E-66 | - -1.212868628E+03 + Na+ 2.1230042E-01 -1.0397602E+02 2.1455712E-01 -2.3945192E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01655E+00)| -2.168424513E+01 | + H2O 9.7166770E-02 -1.2026175E+02 0.0000000E+00 -3.7416223E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.204900675E+01 | + H2 1.8735181E-07 -1.5717224E+01 0.0000000E+00 -1.6900573E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.111003396E-06 | + H+ 1.8415913E-09 0.0000000E+00 1.7669887E+00 -2.0957402E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01655E+00)| -2.794405426E-08 | + NaCl 3.9992953E-32 -1.0081008E+02 0.0000000E+00 -7.3706901E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.979449410E-30 | + O2 8.9458818E-69 -2.4673669E+01 0.0000000E+00 -1.5809747E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.635049042E-66 | + -1.212868552E+03 --------------------------------------------------------------------------------------------------------------------------------------------------- @@ -311,34 +311,34 @@ NaCl(S) 4.788e+00 1.000e+00 -4.326e+08 ------------------------------------------------------------- VCS solver succeeded *************** NaCl_electrolyte ***************** -Moles: 2.32744 +Moles: 2.32743 NaCl_electrolyte: temperature 298.15 K pressure 101325 Pa - density 1216.41 kg/m^3 - mean mol. weight 20.0596 amu + density 1216.38 kg/m^3 + mean mol. weight 20.0591 amu potential 0 V pH 6.59 1 kg 1 kmol ----------- ------------ - enthalpy -1.35106e+07 -2.71e+08 J - internal energy -1.35106e+07 -2.71e+08 J - entropy 3304.6 6.629e+04 J/K - Gibbs function -1.44958e+07 -2.908e+08 J - heat capacity c_p 3053.16 6.125e+04 J/K + enthalpy -1.35109e+07 -2.71e+08 J + internal energy -1.3511e+07 -2.71e+08 J + entropy 3304.68 6.629e+04 J/K + Gibbs function -1.44962e+07 -2.908e+08 J + heat capacity c_p 3053.24 6.125e+04 J/K heat capacity c_v X Molalities Chem.Pot. ChemPotSS ActCoeffMolal (J/kmol) (J/kmol) ------------- ------------ ------------ ------------ ------------ - H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303 - Cl- 0.0912177 6.19321 -1.79421e+08 -1.83974e+08 1.01322 - H+ 7.91262e-10 5.37226e-08 -3.76154e+07 0 4.78538 - Na+ 0.0912177 6.19321 -2.53199e+08 -2.57752e+08 1.01322 - OH- 7.91262e-10 5.37226e-08 -2.69784e+08 -2.26784e+08 0.545261 + H2O(L) 0.817567 55.5093 -3.07399e+08 -3.06686e+08 0.917304 + Cl- 0.0912165 6.19321 -1.79421e+08 -1.83974e+08 1.01322 + H+ 7.91254e-10 5.37228e-08 -3.76154e+07 0 4.78538 + Na+ 0.0912165 6.19321 -2.53199e+08 -2.57752e+08 1.01322 + OH- 7.91254e-10 5.37228e-08 -2.69784e+08 -2.26784e+08 0.545261 *************** air ***************** Moles: 4.09717 @@ -347,27 +347,27 @@ Moles: 4.09717 temperature 298.15 K pressure 101325 Pa - density 1.13533 kg/m^3 - mean mol. weight 27.7764 amu + density 1.13535 kg/m^3 + mean mol. weight 27.7769 amu 1 kg 1 kmol ----------- ------------ enthalpy -2.0647e+05 -5.735e+06 J - internal energy -2.9572e+05 -8.214e+06 J - entropy 6929.5 1.925e+05 J/K + internal energy -2.9571e+05 -8.214e+06 J + entropy 6929.3 1.925e+05 J/K Gibbs function -2.2725e+06 -6.312e+07 J heat capacity c_p 1052.3 2.923e+04 J/K - heat capacity c_v 753 2.092e+04 J/K + heat capacity c_v 752.98 2.092e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ - O2 2.18341e-69 2.51533e-69 -182.771 - H2 4.57268e-08 3.31864e-09 -32.6178 + O2 2.18343e-69 2.51524e-69 -182.771 + H2 4.57272e-08 3.3188e-09 -32.6178 CO2 0 0 - H2O 0.0237153 0.0153814 -124.003 - NaCl 9.76108e-33 2.05377e-32 -174.517 - N2 0.976285 0.984619 -23.0692 - OH 9.14536e-08 5.59966e-08 -107.694 + H2O 0.0237156 0.015381 -124.003 + NaCl 9.76112e-33 2.05364e-32 -174.517 + N2 0.976284 0.984619 -23.0692 + OH 9.14543e-08 5.59949e-08 -107.694 *************** NaCl(S) ***************** Moles: 4.7877 @@ -377,16 +377,16 @@ Moles: 4.7877 temperature 298.15 K pressure 101325 Pa density 2165 kg/m^3 - mean mol. weight 58.4425 amu + mean mol. weight 58.4398 amu 1 kg 1 kmol ----------- ------------ - enthalpy -7.0346e+06 -4.111e+08 J - internal energy -7.0347e+06 -4.111e+08 J + enthalpy -7.0349e+06 -4.111e+08 J + internal energy -7.035e+06 -4.111e+08 J entropy 1233.9 7.211e+04 J/K - Gibbs function -7.4025e+06 -4.326e+08 J - heat capacity c_p 864.12 5.05e+04 J/K - heat capacity c_v 864.12 5.05e+04 J/K + Gibbs function -7.4028e+06 -4.326e+08 J + heat capacity c_p 864.16 5.05e+04 J/K + heat capacity c_v 864.16 5.05e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ diff --git a/test_problems/VPsilane_test/output_blessed.txt b/test_problems/VPsilane_test/output_blessed.txt index 72c4b590b..5693c2be6 100644 --- a/test_problems/VPsilane_test/output_blessed.txt +++ b/test_problems/VPsilane_test/output_blessed.txt @@ -34,37 +34,37 @@ For species SI2, discontinuity in h/RT detected at Tmid = 1000 For species SI2, discontinuity in s/R detected at Tmid = 1000 Value computed using low-temperature polynomial: 32.8813 Value computed using high-temperature polynomial: 32.9489 - + silane: - + temperature 1500 K pressure 100 Pa - density 1.83141e-05 kg/m^3 - mean mol. weight 2.28407 amu - + density 1.8315e-05 kg/m^3 + mean mol. weight 2.28419 amu + 1 kg 1 kmol ----------- ------------ - enthalpy 1.7017e+07 3.887e+07 J - internal energy 1.1557e+07 2.64e+07 J - entropy 1.0387e+05 2.372e+05 J/K + enthalpy 1.7016e+07 3.887e+07 J + internal energy 1.1556e+07 2.64e+07 J + entropy 1.0386e+05 2.372e+05 J/K Gibbs function -1.3878e+08 -3.17e+08 J - heat capacity c_p 14162 3.235e+04 J/K - heat capacity c_v 10522 2.403e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0.995395 0.878516 -25.5277 - H 0.000559189 0.000246765 -12.7639 - HE 0 0 - SIH4 1.05394e-07 1.48198e-06 -50.9842 - SI 0.00105469 0.0129687 0.0713036 - SIH 1.2607e-05 0.000160581 -12.6926 - SIH2 1.1852e-05 0.000156195 -25.4564 - SIH3 1.18896e-07 1.61938e-06 -38.2203 - H3SISIH 6.98628e-12 1.84142e-10 -50.9129 - SI2H6 1.66065e-14 4.52364e-13 -76.4406 - H2SISIH2 1.78387e-10 4.70187e-09 -50.9129 - SI3H8 6.98199e-21 2.82205e-19 -101.897 - SI2 0.000120384 0.00296054 0.142607 - SI3 0.00284607 0.104988 0.213911 + heat capacity c_p 14161 3.235e+04 J/K + heat capacity c_v 10521 2.403e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + H2 0.995395 0.878525 -25.5277 + H 0.000559189 0.000246767 -12.7639 + HE 0 0 + SIH4 1.05394e-07 1.48189e-06 -50.9842 + SI 0.00105469 0.0129678 0.0713036 + SIH 1.2607e-05 0.000160571 -12.6926 + SIH2 1.1852e-05 0.000156185 -25.4564 + SIH3 1.18896e-07 1.61928e-06 -38.2203 + H3SISIH 6.98642e-12 1.84134e-10 -50.9129 + SI2H6 1.66065e-14 4.52337e-13 -76.4406 + H2SISIH2 1.78387e-10 4.70157e-09 -50.9129 + SI3H8 6.98199e-21 2.82188e-19 -101.897 + SI2 0.000120384 0.00296033 0.142607 + SI3 0.00284607 0.104981 0.213911 diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv b/test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv index e361d5b5b..4e2096ba3 100644 --- a/test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv @@ -44,58 +44,58 @@ 1.79982, 1.34157, 0.876458, -0.057269, 0.876458, 0.876458, 0.989525 1.88654, 1.37351, 0.893519, -0.0488964, 0.893519, 0.893519, 0.988067 1.97531, 1.40546, 0.911632, -0.0401802, 0.911632, 0.911632, 0.986483 - 2.06612, 1.4374, 0.930843, -0.0311235, 0.930843, 0.930843, 0.984767 + 2.06612, 1.4374, 0.930843, -0.0311235, 0.930843, 0.930843, 0.984768 2.15896, 1.46934, 0.951198, -0.0217292, 0.951198, 0.951198, 0.982915 - 2.25385, 1.50128, 0.972747, -0.0119999, 0.972747, 0.972747, 0.980918 - 2.35078, 1.53323, 0.995547, -0.00193836, 0.995547, 0.995547, 0.978773 + 2.25385, 1.50128, 0.972747, -0.0119999, 0.972747, 0.972747, 0.980919 + 2.35078, 1.53323, 0.995547, -0.00193836, 0.995547, 0.995547, 0.978774 2.44975, 1.56517, 1.01965, 0.00845299, 1.01965, 1.01965, 0.976473 2.55076, 1.59711, 1.04513, 0.0191718, 1.04513, 1.04513, 0.974011 - 2.65381, 1.62905, 1.07205, 0.0302158, 1.07205, 1.07205, 0.971382 - 2.7589, 1.66099, 1.10048, 0.0415828, 1.10048, 1.10048, 0.96858 - 2.86603, 1.69294, 1.1305, 0.0532709, 1.1305, 1.1305, 0.965599 - 2.97521, 1.72488, 1.16219, 0.065278, 1.16219, 1.16219, 0.962433 - 3.08642, 1.75682, 1.19565, 0.0776024, 1.19565, 1.19565, 0.959077 - 3.19967, 1.78876, 1.23096, 0.0902423, 1.23096, 1.23096, 0.955524 - 3.31497, 1.82071, 1.26822, 0.103196, 1.26822, 1.26822, 0.95177 - 3.4323, 1.85265, 1.30756, 0.116462, 1.30756, 1.30756, 0.947808 - 3.55168, 1.88459, 1.34908, 0.130038, 1.34908, 1.34908, 0.943634 - 3.67309, 1.91653, 1.39291, 0.143924, 1.39291, 1.39291, 0.939241 - 3.79655, 1.94847, 1.43919, 0.158117, 1.43919, 1.43919, 0.934627 - 3.92205, 1.98042, 1.48805, 0.172617, 1.48805, 1.48805, 0.929784 - 4.04959, 2.01236, 1.53965, 0.187422, 1.53965, 1.53965, 0.92471 - 4.17917, 2.0443, 1.59416, 0.202531, 1.59416, 1.59416, 0.919398 - 4.31078, 2.07624, 1.65174, 0.217942, 1.65174, 1.65174, 0.913847 - 4.44444, 2.10819, 1.7126, 0.233655, 1.7126, 1.7126, 0.90805 - 4.58014, 2.14013, 1.77692, 0.249669, 1.77692, 1.77692, 0.902006 - 4.71789, 2.17207, 1.84494, 0.265982, 1.84494, 1.84494, 0.895711 - 4.85767, 2.20401, 1.91687, 0.282593, 1.91687, 1.91687, 0.889161 - 4.99949, 2.23595, 1.99298, 0.299502, 1.99298, 1.99298, 0.882354 - 5.14335, 2.2679, 2.07352, 0.316708, 2.07352, 2.07352, 0.875289 - 5.28926, 2.29984, 2.15878, 0.334209, 2.15878, 2.15878, 0.867962 - 5.4372, 2.33178, 2.24908, 0.352005, 2.24908, 2.24908, 0.860373 - 5.58718, 2.36372, 2.34474, 0.370095, 2.34474, 2.34474, 0.852521 - 5.73921, 2.39566, 2.44612, 0.388478, 2.44612, 2.44612, 0.844406 - 5.89328, 2.42761, 2.5536, 0.407153, 2.5536, 2.5536, 0.836026 - 6.04938, 2.45955, 2.6676, 0.42612, 2.6676, 2.6676, 0.827383 - 6.20753, 2.49149, 2.78855, 0.445378, 2.78855, 2.78855, 0.818477 - 6.36772, 2.52343, 2.91693, 0.464926, 2.91693, 2.91693, 0.80931 - 6.52995, 2.55538, 3.05326, 0.484764, 3.05326, 3.05326, 0.799884 - 6.69421, 2.58732, 3.1981, 0.504891, 3.1981, 3.1981, 0.7902 - 6.86052, 2.61926, 3.35202, 0.525307, 3.35202, 3.35202, 0.780263 - 7.02887, 2.6512, 3.51568, 0.54601, 3.51568, 3.51568, 0.770076 - 7.19927, 2.68314, 3.68978, 0.567, 3.68978, 3.68978, 0.759642 - 7.3717, 2.71509, 3.87505, 0.588277, 3.87505, 3.87505, 0.748967 - 7.54617, 2.74703, 4.07231, 0.60984, 4.07231, 4.07231, 0.738056 - 7.72268, 2.77897, 4.28242, 0.631689, 4.28242, 4.28242, 0.726915 - 7.90123, 2.81091, 4.50633, 0.653823, 4.50633, 4.50633, 0.71555 - 8.08183, 2.84286, 4.74506, 0.676242, 4.74506, 4.74506, 0.703968 - 8.26446, 2.8748, 4.9997, 0.698944, 4.9997, 4.9997, 0.692177 - 8.44914, 2.90674, 5.27146, 0.721931, 5.27146, 5.27146, 0.680185 - 8.63585, 2.93868, 5.56161, 0.745201, 5.56161, 5.56161, 0.668002 - 8.82461, 2.97062, 5.87156, 0.768753, 5.87156, 5.87156, 0.655635 - 9.01541, 3.00257, 6.20281, 0.792588, 6.20281, 6.20281, 0.643096 - 9.20824, 3.03451, 6.557, 0.816705, 6.557, 6.557, 0.630394 - 9.40312, 3.06645, 6.93592, 0.841104, 6.93592, 6.93592, 0.617541 - 9.60004, 3.09839, 7.34149, 0.865784, 7.34149, 7.34149, 0.604548 - 9.799, 3.13034, 7.77581, 0.890746, 7.77581, 7.77581, 0.591426 - 10, 3.16228, 8.24114, 0.915987, 8.24114, 8.24114, 0.57819 + 2.65381, 1.62905, 1.07205, 0.0302158, 1.07205, 1.07205, 0.971383 + 2.7589, 1.66099, 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7.77581, 0.890746, 7.77581, 7.77581, 0.591432 + 10, 3.16228, 8.24114, 0.915987, 8.24114, 8.24114, 0.578195 diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer_blessed.csv b/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer_blessed.csv index fda0c2f53..65addf5ba 100644 --- a/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer_blessed.csv +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer_blessed.csv @@ -48,54 +48,54 @@ 2.15896, 1.46934, 0.747127, -0.126605, 0.747127, 0.747127, 0.990073 2.25385, 1.50128, 0.75948, -0.119484, 0.75948, 0.75948, 0.988534 2.35078, 1.53323, 0.772647, -0.112019, 0.772647, 0.772647, 0.986861 - 2.44975, 1.56517, 0.786661, -0.104213, 0.786661, 0.786661, 0.985048 + 2.44975, 1.56517, 0.786661, -0.104213, 0.786661, 0.786661, 0.985049 2.55076, 1.59711, 0.801553, -0.0960675, 0.801553, 0.801553, 0.98309 2.65381, 1.62905, 0.817362, -0.0875853, 0.817362, 0.817362, 0.980979 2.7589, 1.66099, 0.834126, -0.0787681, 0.834126, 0.834126, 0.978709 2.86603, 1.69294, 0.851888, -0.0696177, 0.851888, 0.851888, 0.976275 2.97521, 1.72488, 0.870691, -0.0601359, 0.870691, 0.870691, 0.97367 - 3.08642, 1.75682, 0.890585, -0.0503245, 0.890585, 0.890585, 0.970887 + 3.08642, 1.75682, 0.890585, -0.0503245, 0.890585, 0.890585, 0.970888 3.19967, 1.78876, 0.911622, -0.0401851, 0.911622, 0.911622, 0.967922 3.31497, 1.82071, 0.933858, -0.0297193, 0.933858, 0.933858, 0.964767 3.4323, 1.85265, 0.957351, -0.0189287, 0.957351, 0.957351, 0.961417 3.55168, 1.88459, 0.982167, -0.00781474, 0.982167, 0.982167, 0.957866 - 3.67309, 1.91653, 1.00837, 0.00362117, 1.00837, 1.00837, 0.954107 + 3.67309, 1.91653, 1.00837, 0.00362117, 1.00837, 1.00837, 0.954108 3.79655, 1.94847, 1.03604, 0.0153776, 1.03604, 1.03604, 0.950137 - 3.92205, 1.98042, 1.06525, 0.0274533, 1.06525, 1.06525, 0.945948 - 4.04959, 2.01236, 1.09609, 0.039847, 1.09609, 1.09609, 0.941535 - 4.17917, 2.0443, 1.12864, 0.0525574, 1.12864, 1.12864, 0.936894 - 4.31078, 2.07624, 1.16301, 0.0655832, 1.16301, 1.16301, 0.932019 - 4.44444, 2.10819, 1.19929, 0.0789235, 1.19929, 1.19929, 0.926906 - 4.58014, 2.14013, 1.23759, 0.092577, 1.23759, 1.23759, 0.92155 - 4.71789, 2.17207, 1.27803, 0.106543, 1.27803, 1.27803, 0.915947 - 4.85767, 2.20401, 1.32075, 0.12082, 1.32075, 1.32075, 0.910093 - 4.99949, 2.23595, 1.36586, 0.135407, 1.36586, 1.36586, 0.903984 - 5.14335, 2.2679, 1.41352, 0.150303, 1.41352, 1.41352, 0.897617 - 5.28926, 2.29984, 1.46389, 0.165507, 1.46389, 1.46389, 0.890988 - 5.4372, 2.33178, 1.51712, 0.181019, 1.51712, 1.51712, 0.884096 - 5.58718, 2.36372, 1.57339, 0.196837, 1.57339, 1.57339, 0.876938 - 5.73921, 2.39566, 1.6329, 0.212961, 1.6329, 1.6329, 0.869513 - 5.89328, 2.42761, 1.69586, 0.229389, 1.69586, 1.69586, 0.861818 - 6.04938, 2.45955, 1.76247, 0.246122, 1.76247, 1.76247, 0.853853 - 6.20753, 2.49149, 1.83298, 0.263157, 1.83298, 1.83298, 0.845617 - 6.36772, 2.52343, 1.90764, 0.280496, 1.90764, 1.90764, 0.83711 - 6.52995, 2.55538, 1.98671, 0.298135, 1.98671, 1.98671, 0.828334 - 6.69421, 2.58732, 2.0705, 0.316076, 2.0705, 2.0705, 0.819288 - 6.86052, 2.61926, 2.15932, 0.334317, 2.15932, 2.15932, 0.809975 - 7.02887, 2.6512, 2.2535, 0.352858, 2.2535, 2.2535, 0.800396 - 7.19927, 2.68314, 2.35341, 0.371697, 2.35341, 2.35341, 0.790555 - 7.3717, 2.71509, 2.45943, 0.390835, 2.45943, 2.45943, 0.780454 - 7.54617, 2.74703, 2.572, 0.410271, 2.572, 2.572, 0.770097 - 7.72268, 2.77897, 2.69156, 0.430004, 2.69156, 2.69156, 0.759489 - 7.90123, 2.81091, 2.8186, 0.450033, 2.8186, 2.8186, 0.748635 - 8.08183, 2.84286, 2.95365, 0.470358, 2.95365, 2.95365, 0.737541 - 8.26446, 2.8748, 3.09727, 0.490979, 3.09727, 3.09727, 0.726212 - 8.44914, 2.90674, 3.25008, 0.511895, 3.25008, 3.25008, 0.714656 - 8.63585, 2.93868, 3.41275, 0.533105, 3.41275, 3.41275, 0.70288 - 8.82461, 2.97062, 3.58599, 0.554609, 3.58599, 3.58599, 0.690892 - 9.01541, 3.00257, 3.77056, 0.576406, 3.77056, 3.77056, 0.678701 - 9.20824, 3.03451, 3.96731, 0.598496, 3.96731, 3.96731, 0.666316 - 9.40312, 3.06645, 4.17714, 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2.84286, 2.95365, 0.470358, 2.95365, 2.95365, 0.737545 + 8.26446, 2.8748, 3.09727, 0.490979, 3.09727, 3.09727, 0.726216 + 8.44914, 2.90674, 3.25008, 0.511895, 3.25008, 3.25008, 0.71466 + 8.63585, 2.93868, 3.41275, 0.533105, 3.41275, 3.41275, 0.702884 + 8.82461, 2.97062, 3.58599, 0.554609, 3.58599, 3.58599, 0.690896 + 9.01541, 3.00257, 3.77056, 0.576406, 3.77056, 3.77056, 0.678705 + 9.20824, 3.03451, 3.96731, 0.598496, 3.96731, 3.96731, 0.666321 + 9.40312, 3.06645, 4.17714, 0.620879, 4.17714, 4.17714, 0.653752 + 9.60004, 3.09839, 4.40102, 0.643553, 4.40102, 4.40102, 0.64101 + 9.799, 3.13034, 4.64001, 0.666519, 4.64001, 4.64001, 0.628105 + 10, 3.16228, 4.89527, 0.689776, 4.89527, 4.89527, 0.61505 diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_acommon_blessed.csv b/test_problems/cathermo/DH_graph_1/DH_NaCl_acommon_blessed.csv index 8251579c8..9f32f946d 100644 --- a/test_problems/cathermo/DH_graph_1/DH_NaCl_acommon_blessed.csv +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_acommon_blessed.csv @@ -84,18 +84,18 @@ 6.86052, 2.61926, 0.465159, -0.332398, 0.465159, 0.465159, 1.00104 7.02887, 2.6512, 0.464088, -0.333399, 0.464088, 0.464088, 1.0004 7.19927, 2.68314, 0.463039, -0.334382, 0.463039, 0.463039, 0.999728 - 7.3717, 2.71509, 0.462011, -0.335348, 0.462011, 0.462011, 0.99902 + 7.3717, 2.71509, 0.462011, -0.335348, 0.462011, 0.462011, 0.999021 7.54617, 2.74703, 0.461003, -0.336296, 0.461003, 0.461003, 0.998277 - 7.72268, 2.77897, 0.460015, -0.337228, 0.460015, 0.460015, 0.997496 - 7.90123, 2.81091, 0.459046, -0.338144, 0.459046, 0.459046, 0.996679 - 8.08183, 2.84286, 0.458096, -0.339044, 0.458096, 0.458096, 0.995824 - 8.26446, 2.8748, 0.457164, -0.339928, 0.457164, 0.457164, 0.994931 - 8.44914, 2.90674, 0.456249, -0.340798, 0.456249, 0.456249, 0.993999 - 8.63585, 2.93868, 0.455352, -0.341653, 0.455352, 0.455352, 0.993028 - 8.82461, 2.97062, 0.454471, -0.342494, 0.454471, 0.454471, 0.992017 - 9.01541, 3.00257, 0.453607, -0.34332, 0.453607, 0.453607, 0.990966 - 9.20824, 3.03451, 0.452758, -0.344134, 0.452758, 0.452758, 0.989874 - 9.40312, 3.06645, 0.451925, -0.344934, 0.451925, 0.451925, 0.988741 + 7.72268, 2.77897, 0.460015, -0.337228, 0.460015, 0.460015, 0.997497 + 7.90123, 2.81091, 0.459046, -0.338144, 0.459046, 0.459046, 0.99668 + 8.08183, 2.84286, 0.458096, -0.339044, 0.458096, 0.458096, 0.995825 + 8.26446, 2.8748, 0.457164, -0.339928, 0.457164, 0.457164, 0.994932 + 8.44914, 2.90674, 0.456249, -0.340798, 0.456249, 0.456249, 0.994 + 8.63585, 2.93868, 0.455352, -0.341653, 0.455352, 0.455352, 0.993029 + 8.82461, 2.97062, 0.454471, -0.342494, 0.454471, 0.454471, 0.992018 + 9.01541, 3.00257, 0.453607, -0.34332, 0.453607, 0.453607, 0.990967 + 9.20824, 3.03451, 0.452758, -0.344134, 0.452758, 0.452758, 0.989875 + 9.40312, 3.06645, 0.451925, -0.344934, 0.451925, 0.451925, 0.988742 9.60004, 3.09839, 0.451106, -0.345721, 0.451106, 0.451106, 0.987567 9.799, 3.13034, 0.450302, -0.346496, 0.450302, 0.450302, 0.98635 - 10, 3.16228, 0.449512, -0.347258, 0.449512, 0.449512, 0.98509 + 10, 3.16228, 0.449512, -0.347258, 0.449512, 0.449512, 0.985091 diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_bdotak_blessed.csv b/test_problems/cathermo/DH_graph_1/DH_NaCl_bdotak_blessed.csv index 46d2837e5..d9d65e563 100644 --- a/test_problems/cathermo/DH_graph_1/DH_NaCl_bdotak_blessed.csv +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_bdotak_blessed.csv @@ -45,9 +45,9 @@ 1.88654, 1.37351, 0.636998, -0.195862, 0.673038, 0.602888, 1.00011 1.97531, 1.40546, 0.638721, -0.194689, 0.675527, 0.60392, 0.999713 2.06612, 1.4374, 0.640671, -0.193365, 0.678248, 0.605176, 0.999269 - 2.15896, 1.46934, 0.642847, -0.191892, 0.681201, 0.606653, 0.998774 + 2.15896, 1.46934, 0.642847, -0.191892, 0.681201, 0.606653, 0.998775 2.25385, 1.50128, 0.645247, -0.190274, 0.684384, 0.608348, 0.998227 - 2.35078, 1.53323, 0.647869, -0.188513, 0.687796, 0.61026, 0.997624 + 2.35078, 1.53323, 0.647869, -0.188513, 0.687796, 0.61026, 0.997625 2.44975, 1.56517, 0.650713, -0.18661, 0.691438, 0.612387, 0.996964 2.55076, 1.59711, 0.653779, -0.184569, 0.695309, 0.614729, 0.996242 2.65381, 1.62905, 0.657065, -0.182392, 0.699411, 0.617283, 0.995457 @@ -56,46 +56,46 @@ 2.97521, 1.72488, 0.668254, -0.175058, 0.713109, 0.626221, 0.992693 3.08642, 1.75682, 0.67243, -0.172353, 0.718143, 0.629626, 0.991627 3.19967, 1.78876, 0.676831, -0.16952, 0.723416, 0.633245, 0.990483 - 3.31497, 1.82071, 0.681458, -0.166561, 0.728928, 0.637079, 0.989259 - 3.4323, 1.85265, 0.686314, -0.163477, 0.734683, 0.641128, 0.987953 - 3.55168, 1.88459, 0.6914, -0.160271, 0.740684, 0.645395, 0.986561 - 3.67309, 1.91653, 0.69672, -0.156942, 0.746934, 0.649882, 0.985081 + 3.31497, 1.82071, 0.681458, -0.166561, 0.728928, 0.637079, 0.98926 + 3.4323, 1.85265, 0.686314, -0.163477, 0.734683, 0.641128, 0.987954 + 3.55168, 1.88459, 0.6914, -0.160271, 0.740684, 0.645395, 0.986562 + 3.67309, 1.91653, 0.69672, -0.156942, 0.746934, 0.649882, 0.985082 3.79655, 1.94847, 0.702275, -0.153493, 0.753435, 0.654589, 0.98351 3.92205, 1.98042, 0.70807, -0.149924, 0.760193, 0.65952, 0.981845 4.04959, 2.01236, 0.714106, -0.146237, 0.76721, 0.664677, 0.980083 - 4.17917, 2.0443, 0.720388, -0.142433, 0.774492, 0.670063, 0.978221 - 4.31078, 2.07624, 0.726919, -0.138514, 0.782043, 0.675681, 0.976257 - 4.44444, 2.10819, 0.733704, -0.134479, 0.789867, 0.681535, 0.974188 + 4.17917, 2.0443, 0.720388, -0.142433, 0.774492, 0.670063, 0.978222 + 4.31078, 2.07624, 0.726919, -0.138514, 0.782043, 0.675681, 0.976258 + 4.44444, 2.10819, 0.733704, -0.134479, 0.789867, 0.681535, 0.974189 4.58014, 2.14013, 0.740747, -0.13033, 0.79797, 0.687627, 0.972012 - 4.71789, 2.17207, 0.748051, -0.126069, 0.806358, 0.693961, 0.969724 - 4.85767, 2.20401, 0.755623, -0.121695, 0.815035, 0.700542, 0.967324 - 4.99949, 2.23595, 0.763467, -0.11721, 0.824008, 0.707374, 0.964808 - 5.14335, 2.2679, 0.771588, -0.112614, 0.833283, 0.714462, 0.962173 - 5.28926, 2.29984, 0.779993, -0.107909, 0.842867, 0.721809, 0.959418 - 5.4372, 2.33178, 0.788687, -0.103095, 0.852767, 0.729423, 0.956539 - 5.58718, 2.36372, 0.797676, -0.0981733, 0.862989, 0.737306, 0.953534 - 5.73921, 2.39566, 0.806968, -0.0931439, 0.873542, 0.745467, 0.950401 - 5.89328, 2.42761, 0.816568, -0.0880077, 0.884434, 0.753909, 0.947137 - 6.04938, 2.45955, 0.826484, -0.0827656, 0.895672, 0.762641, 0.94374 - 6.20753, 2.49149, 0.836724, -0.077418, 0.907265, 0.771667, 0.940208 - 6.36772, 2.52343, 0.847295, -0.0719656, 0.919222, 0.780995, 0.936539 - 6.52995, 2.55538, 0.858205, -0.0664089, 0.931553, 0.790632, 0.93273 - 6.69421, 2.58732, 0.869463, -0.0607487, 0.944267, 0.800586, 0.92878 - 6.86052, 2.61926, 0.881079, -0.0549852, 0.957374, 0.810864, 0.924687 - 7.02887, 2.6512, 0.89306, -0.0491192, 0.970885, 0.821474, 0.920449 - 7.19927, 2.68314, 0.905417, -0.0431511, 0.98481, 0.832425, 0.916064 - 7.3717, 2.71509, 0.91816, -0.0370814, 0.999162, 0.843726, 0.911531 - 7.54617, 2.74703, 0.9313, -0.0309106, 1.01395, 0.855385, 0.906849 - 7.72268, 2.77897, 0.944846, -0.0246391, 1.02919, 0.867413, 0.902015 - 7.90123, 2.81091, 0.95881, -0.0182673, 1.04489, 0.879819, 0.89703 - 8.08183, 2.84286, 0.973205, -0.0117958, 1.06107, 0.892613, 0.891891 - 8.26446, 2.8748, 0.988042, -0.00522478, 1.07774, 0.905807, 0.886597 - 8.44914, 2.90674, 1.00333, 0.00144521, 1.09492, 0.919412, 0.881149 - 8.63585, 2.93868, 1.01909, 0.00821382, 1.11261, 0.933438, 0.875545 - 8.82461, 2.97062, 1.03533, 0.0150807, 1.13083, 0.9479, 0.869784 - 9.01541, 3.00257, 1.05207, 0.0220455, 1.14961, 0.962808, 0.863867 - 9.20824, 3.03451, 1.06932, 0.0291078, 1.16896, 0.978176, 0.857793 - 9.40312, 3.06645, 1.08709, 0.0362673, 1.18889, 0.994018, 0.851562 - 9.60004, 3.09839, 1.10541, 0.0435238, 1.20942, 1.01035, 0.845174 - 9.799, 3.13034, 1.12429, 0.0508768, 1.23057, 1.02718, 0.83863 - 10, 3.16228, 1.14374, 0.0583261, 1.25237, 1.04453, 0.831929 + 4.71789, 2.17207, 0.748051, -0.126069, 0.806358, 0.693961, 0.969725 + 4.85767, 2.20401, 0.755623, -0.121695, 0.815035, 0.700542, 0.967325 + 4.99949, 2.23595, 0.763467, -0.11721, 0.824008, 0.707374, 0.964809 + 5.14335, 2.2679, 0.771588, -0.112614, 0.833283, 0.714462, 0.962174 + 5.28926, 2.29984, 0.779993, -0.107909, 0.842867, 0.721809, 0.959419 + 5.4372, 2.33178, 0.788687, -0.103095, 0.852767, 0.729423, 0.95654 + 5.58718, 2.36372, 0.797676, -0.0981733, 0.862989, 0.737306, 0.953535 + 5.73921, 2.39566, 0.806968, -0.0931439, 0.873542, 0.745467, 0.950402 + 5.89328, 2.42761, 0.816568, -0.0880077, 0.884434, 0.753909, 0.947138 + 6.04938, 2.45955, 0.826484, -0.0827656, 0.895672, 0.762641, 0.943741 + 6.20753, 2.49149, 0.836724, -0.077418, 0.907265, 0.771667, 0.940209 + 6.36772, 2.52343, 0.847295, -0.0719656, 0.919222, 0.780995, 0.93654 + 6.52995, 2.55538, 0.858205, -0.0664089, 0.931553, 0.790632, 0.932731 + 6.69421, 2.58732, 0.869463, -0.0607487, 0.944267, 0.800586, 0.928782 + 6.86052, 2.61926, 0.881079, -0.0549852, 0.957374, 0.810864, 0.924688 + 7.02887, 2.6512, 0.89306, -0.0491192, 0.970885, 0.821474, 0.920451 + 7.19927, 2.68314, 0.905417, -0.0431511, 0.98481, 0.832425, 0.916066 + 7.3717, 2.71509, 0.91816, -0.0370814, 0.999162, 0.843726, 0.911533 + 7.54617, 2.74703, 0.9313, -0.0309106, 1.01395, 0.855385, 0.906851 + 7.72268, 2.77897, 0.944846, -0.0246391, 1.02919, 0.867413, 0.902017 + 7.90123, 2.81091, 0.95881, -0.0182673, 1.04489, 0.879819, 0.897032 + 8.08183, 2.84286, 0.973205, -0.0117958, 1.06107, 0.892613, 0.891893 + 8.26446, 2.8748, 0.988042, -0.00522478, 1.07774, 0.905807, 0.886599 + 8.44914, 2.90674, 1.00333, 0.00144521, 1.09492, 0.919412, 0.881151 + 8.63585, 2.93868, 1.01909, 0.00821382, 1.11261, 0.933438, 0.875547 + 8.82461, 2.97062, 1.03533, 0.0150807, 1.13083, 0.9479, 0.869787 + 9.01541, 3.00257, 1.05207, 0.0220455, 1.14961, 0.962808, 0.86387 + 9.20824, 3.03451, 1.06932, 0.0291078, 1.16896, 0.978176, 0.857796 + 9.40312, 3.06645, 1.08709, 0.0362673, 1.18889, 0.994018, 0.851565 + 9.60004, 3.09839, 1.10541, 0.0435238, 1.20942, 1.01035, 0.845177 + 9.799, 3.13034, 1.12429, 0.0508768, 1.23057, 1.02718, 0.838633 + 10, 3.16228, 1.14374, 0.0583261, 1.25237, 1.04453, 0.831932 diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_dilute_blessed.csv b/test_problems/cathermo/DH_graph_1/DH_NaCl_dilute_blessed.csv index 73aeba6d6..436db9fff 100644 --- a/test_problems/cathermo/DH_graph_1/DH_NaCl_dilute_blessed.csv +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_dilute_blessed.csv @@ -41,8 +41,8 @@ 1.55188, 1.24575, 0.232066, -0.634388, 0.232066, 0.232066, 1.02605 1.63249, 1.27769, 0.223535, -0.650654, 0.223535, 0.223535, 1.0281 1.71513, 1.30963, 0.215318, -0.66692, 0.215318, 0.215318, 1.03025 - 1.79982, 1.34157, 0.207402, -0.683187, 0.207402, 0.207402, 1.03251 - 1.88654, 1.37351, 0.199778, -0.699453, 0.199778, 0.199778, 1.03488 + 1.79982, 1.34157, 0.207402, -0.683187, 0.207402, 0.207402, 1.0325 + 1.88654, 1.37351, 0.199778, -0.699453, 0.199778, 0.199778, 1.03487 1.97531, 1.40546, 0.192433, -0.715719, 0.192433, 0.192433, 1.03736 2.06612, 1.4374, 0.185359, -0.731986, 0.185359, 0.185359, 1.03996 2.15896, 1.46934, 0.178545, -0.748252, 0.178545, 0.178545, 1.04268 @@ -74,7 +74,7 @@ 5.28926, 2.29984, 0.131209, -0.882035, 0.131209, 0.131209, 1.0587 5.4372, 2.33178, 0.131209, -0.882035, 0.131209, 0.131209, 1.05778 5.58718, 2.36372, 0.131209, -0.882035, 0.131209, 0.131209, 1.05684 - 5.73921, 2.39566, 0.131209, -0.882035, 0.131209, 0.131209, 1.05586 + 5.73921, 2.39566, 0.131209, -0.882035, 0.131209, 0.131209, 1.05585 5.89328, 2.42761, 0.131209, -0.882035, 0.131209, 0.131209, 1.05484 6.04938, 2.45955, 0.131209, -0.882035, 0.131209, 0.131209, 1.05379 6.20753, 2.49149, 0.131209, -0.882035, 0.131209, 0.131209, 1.0527 diff --git a/test_problems/cathermo/HMW_graph_CpvT/output_blessed.txt b/test_problems/cathermo/HMW_graph_CpvT/output_blessed.txt index baf7073fc..5e41e611c 100644 --- a/test_problems/cathermo/HMW_graph_CpvT/output_blessed.txt +++ b/test_problems/cathermo/HMW_graph_CpvT/output_blessed.txt @@ -15,25 +15,25 @@ phiJ: phiJ, calculated from the program, is checked T, Pres, Aphi, A_J/R, Delta_Cp0, Delta_Cps, J, phiJ, MolarCp, MolarCp0 Kelvin, bar, sqrt(kg/gmol), sqrt(kg/gmol), kJ/gmolSalt, kJ/gmolSalt, kJ/gmolSoln, kJ/gmolSalt, kJ/gmol, kJ/gmol - 273.15, 1.0132, 0.37672, 4.0857, -0.15898, -0.036474, 0.011105, 0.1225, 0.063448, 0.052343 - 298.15, 1.0132, 0.39145, 4.6122, -0.1308, -0.019957, 0.010047, 0.11084, 0.06444, 0.054392 - 323.15, 1.0132, 0.41029, 5.5026, -0.11572, -0.010589, 0.0095299, 0.10513, 0.065338, 0.055808 - 348.15, 1.0132, 0.43327, 6.7255, -0.11377, -0.0086929, 0.0095252, 0.10508, 0.065728, 0.056203 + 273.15, 1.0132, 0.37672, 4.0857, -0.15898, -0.036474, 0.011105, 0.1225, 0.063448, 0.052344 + 298.15, 1.0132, 0.39145, 4.6122, -0.1308, -0.019957, 0.010047, 0.11084, 0.06444, 0.054393 + 323.15, 1.0132, 0.41029, 5.5026, -0.11572, -0.010589, 0.0095297, 0.10513, 0.065338, 0.055808 + 348.15, 1.0132, 0.43327, 6.7255, -0.11377, -0.0086929, 0.0095251, 0.10508, 0.065728, 0.056203 373.15, 1.0142, 0.46056, 8.3544, -0.12496, -0.013575, 0.010097, 0.11139, 0.065656, 0.055559 398.15, 2.3224, 0.49245, 10.544, -0.14929, -0.023759, 0.011379, 0.12553, 0.065308, 0.053929 - 423.15, 4.7616, 0.52952, 13.581, -0.18675, -0.03649, 0.013621, 0.15026, 0.064999, 0.051378 + 423.15, 4.7616, 0.52952, 13.581, -0.18675, -0.03649, 0.013621, 0.15026, 0.065, 0.051379 448.15, 8.926, 0.57255, 17.996, -0.23734, -0.046696, 0.017281, 0.19064, 0.065269, 0.047988 - 473.15, 15.549, 0.62277, 24.826, -0.30104, -0.044446, 0.02326, 0.25659, 0.06713, 0.043871 - 498.15, 25.497, 0.68204, 36.273, -0.37783, -0.008664, 0.033465, 0.36917, 0.072679, 0.039214 - 523.15, 39.762, 0.75339, 57.519, -0.46771, 0.1102, 0.052387, 0.57792, 0.086738, 0.03435 - 548.15, 59.464, 0.84221, 102.54, -0.57066, 0.44582, 0.092142, 1.0165, 0.12209, 0.029946 - 573.15, 85.879, 0.95926, 217.13, -0.68666, 1.436, 0.19242, 2.1227, 0.21997, 0.027557 - 598.15, 120.51, 1.1302, 604.23, -0.81569, 5.0214, 0.52912, 5.837, 0.56094, 0.031818 - 623.15, 165.29, 1.4387, 2813.6, -0.95774, 26.02, 2.4455, 26.978, 2.513, 0.067447 - 323.15, 1.0132, 0.41029, 5.5026, -0.11572, -0.010589, 0.0095299, 0.10513, 0.065338, 0.055808 + 473.15, 15.549, 0.62277, 24.826, -0.30104, -0.044446, 0.023259, 0.25659, 0.067131, 0.043871 + 498.15, 25.497, 0.68204, 36.273, -0.37783, -0.0086641, 0.033464, 0.36917, 0.072679, 0.039215 + 523.15, 39.762, 0.75339, 57.519, -0.46771, 0.1102, 0.052387, 0.57792, 0.086738, 0.034351 + 548.15, 59.464, 0.84221, 102.54, -0.57066, 0.44582, 0.092141, 1.0165, 0.12209, 0.029947 + 573.15, 85.879, 0.95926, 217.13, -0.68666, 1.436, 0.19241, 2.1227, 0.21997, 0.027558 + 598.15, 120.51, 1.1302, 604.23, -0.81569, 5.0214, 0.52911, 5.837, 0.56093, 0.031819 + 623.15, 165.29, 1.4387, 2813.6, -0.95774, 26.02, 2.4455, 26.978, 2.5129, 0.067449 + 323.15, 1.0132, 0.41029, 5.5026, -0.11572, -0.010589, 0.0095297, 0.10513, 0.065338, 0.055808 Breakdown of Heat Capacity Calculation at 323.15 K, 1atm: Species MoleFrac Molal Cp0 partCp (partCp - Cp0) - H2O(L) 0.8187 0 0.075328 0.069593 -0.0057352 - Na+ 0.090648 6.146 0.028415 0.10688 0.078464 - Cl- 0.090648 6.146 -0.093096 -0.014632 0.078464 + H2O(L) 0.81871 0 0.075328 0.069593 -0.0057351 + Na+ 0.090647 6.146 0.028415 0.10688 0.078464 + Cl- 0.090647 6.146 -0.093096 -0.014632 0.078464 NaCl(s) 1 0.051038 0.051038 0 diff --git a/test_problems/cathermo/HMW_graph_GvI/T298_blessed.csv b/test_problems/cathermo/HMW_graph_GvI/T298_blessed.csv index efba19f98..a308372cd 100644 --- a/test_problems/cathermo/HMW_graph_GvI/T298_blessed.csv +++ b/test_problems/cathermo/HMW_graph_GvI/T298_blessed.csv @@ -1,15 +1,15 @@ Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+, acMol_Cl-, ac_Water, act_Water, OsmoticCoeff 0, 0, 1, 0, 1, 1, 1, 1, 1 - 0.0010203, 0.0319422, 0.964727, -0.0155958, 0.964727, 0.964727, 1, 0.999964, 0.988291 + 0.0010203, 0.0319422, 0.964727, -0.0155957, 0.964727, 0.964727, 1, 0.999964, 0.988291 0.00408122, 0.0638844, 0.933479, -0.0298955, 0.933479, 0.933479, 1, 0.999856, 0.978042 0.00918274, 0.0958266, 0.905674, -0.0430281, 0.905674, 0.905674, 1.00001, 0.999679, 0.96908 0.0163249, 0.127769, 0.880831, -0.0551074, 0.880831, 0.880831, 1.00002, 0.999435, 0.961252 0.0255076, 0.159711, 0.85855, -0.0662342, 0.85855, 0.85855, 1.00004, 0.999123, 0.954426 0.0367309, 0.191653, 0.838499, -0.0764977, 0.838499, 0.838499, 1.00007, 0.998746, 0.948487 0.0499949, 0.223595, 0.820395, -0.085977, 0.820395, 0.820395, 1.0001, 0.998302, 0.943334 - 0.0652995, 0.255538, 0.804003, -0.0947422, 0.804003, 0.804003, 1.00014, 0.997793, 0.938881 + 0.0652995, 0.255538, 0.804003, -0.0947421, 0.804003, 0.804003, 1.00014, 0.997793, 0.938881 0.0826446, 0.28748, 0.789123, -0.102855, 0.789123, 0.789123, 1.00019, 0.99722, 0.935051 - 0.10203, 0.319422, 0.775582, -0.110372, 0.775582, 0.775582, 1.00024, 0.99658, 0.931777 + 0.10203, 0.319422, 0.775582, -0.110372, 0.775582, 0.775582, 1.00024, 0.996581, 0.931777 0.123457, 0.351364, 0.763236, -0.117341, 0.763236, 0.763236, 1.00031, 0.995876, 0.929003 0.146924, 0.383306, 0.75196, -0.123806, 0.75196, 0.75196, 1.00037, 0.995106, 0.926679 0.172431, 0.415249, 0.741645, -0.129804, 0.741645, 0.741645, 1.00045, 0.994271, 0.924761 @@ -21,8 +21,8 @@ 0.36833, 0.606902, 0.695552, -0.157671, 0.695552, 0.695552, 1.00097, 0.987864, 0.920038 0.408122, 0.638844, 0.689968, -0.161171, 0.689968, 0.689968, 1.00107, 0.98656, 0.920176 0.449954, 0.670786, 0.684874, -0.164389, 0.684874, 0.684874, 1.00116, 0.985187, 0.920539 - 0.493827, 0.702728, 0.680239, -0.167338, 0.680239, 0.680239, 1.00125, 0.983744, 0.921117 - 0.539741, 0.734671, 0.676038, -0.170029, 0.676038, 0.676038, 1.00133, 0.982231, 0.921902 + 0.493827, 0.702728, 0.680239, -0.167338, 0.680239, 0.680239, 1.00125, 0.983745, 0.921117 + 0.539741, 0.734671, 0.676038, -0.170029, 0.676038, 0.676038, 1.00133, 0.982232, 0.921902 0.587695, 0.766613, 0.672249, -0.17247, 0.672249, 0.672249, 1.00141, 0.980648, 0.922888 0.63769, 0.798555, 0.668851, -0.17467, 0.668851, 0.668851, 1.00149, 0.978992, 0.92407 0.689726, 0.830497, 0.665829, -0.176637, 0.665829, 0.665829, 1.00155, 0.977264, 0.925445 @@ -31,72 +31,72 @@ 0.858076, 0.926324, 0.65888, -0.181194, 0.65888, 0.65888, 1.00168, 0.971636, 0.930703 0.918274, 0.958266, 0.657235, -0.18228, 0.657235, 0.657235, 1.00169, 0.969608, 0.932831 0.980512, 0.990208, 0.655911, -0.183155, 0.655911, 0.655911, 1.00168, 0.967503, 0.935145 - 1.04479, 1.02215, 0.654903, -0.183823, 0.654903, 0.654903, 1.00166, 0.965318, 0.937648 - 1.11111, 1.05409, 0.654206, -0.184285, 0.654206, 0.654206, 1.00161, 0.963054, 0.940339 + 1.04479, 1.02215, 0.654903, -0.183823, 0.654903, 0.654903, 1.00166, 0.965319, 0.937648 + 1.11111, 1.05409, 0.654207, -0.184285, 0.654207, 0.654207, 1.00161, 0.963055, 0.940339 1.17947, 1.08603, 0.653817, -0.184544, 0.653817, 0.653817, 1.00154, 0.960709, 0.943221 - 1.24987, 1.11798, 0.653731, -0.184601, 0.653731, 0.653731, 1.00144, 0.95828, 0.946294 - 1.32231, 1.14992, 0.653949, -0.184456, 0.653949, 0.653949, 1.0013, 0.955767, 0.949562 - 1.3968, 1.18186, 0.654467, -0.184112, 0.654467, 0.654467, 1.00114, 0.953169, 0.953025 - 1.47332, 1.2138, 0.655287, -0.183569, 0.655287, 0.655287, 1.00094, 0.950483, 0.956686 - 1.55188, 1.24575, 0.656408, -0.182826, 0.656408, 0.656408, 1.0007, 0.947708, 0.960546 - 1.63249, 1.27769, 0.657832, -0.181885, 0.657832, 0.657832, 1.00042, 0.944842, 0.96461 - 1.71513, 1.30963, 0.659561, -0.180745, 0.659561, 0.659561, 1.00009, 0.941883, 0.968878 - 1.79982, 1.34157, 0.661597, -0.179407, 0.661597, 0.661597, 0.999712, 0.93883, 0.973353 - 1.88654, 1.37351, 0.663943, -0.177869, 0.663943, 0.663943, 0.999283, 0.935681, 0.978038 - 1.97531, 1.40546, 0.666603, -0.176133, 0.666603, 0.666603, 0.998797, 0.932434, 0.982934 - 2.06612, 1.4374, 0.669581, -0.174197, 0.669581, 0.669581, 0.998251, 0.929087, 0.988045 - 2.15896, 1.46934, 0.672882, -0.172061, 0.672882, 0.672882, 0.997641, 0.925637, 0.993373 - 2.25385, 1.50128, 0.676511, -0.169725, 0.676511, 0.676511, 0.996963, 0.922083, 0.99892 - 2.35078, 1.53323, 0.680476, -0.167187, 0.680476, 0.680476, 0.996214, 0.918423, 1.00469 - 2.44975, 1.56517, 0.684781, -0.164448, 0.684781, 0.684781, 0.995388, 0.914655, 1.01068 - 2.55076, 1.59711, 0.689435, -0.161507, 0.689435, 0.689435, 0.994481, 0.910776, 1.0169 - 2.65381, 1.62905, 0.694445, -0.158362, 0.694445, 0.694445, 0.99349, 0.906785, 1.02334 - 2.7589, 1.66099, 0.699821, -0.155013, 0.699821, 0.699821, 0.992409, 0.902679, 1.03002 - 2.86603, 1.69294, 0.70557, -0.15146, 0.70557, 0.70557, 0.991235, 0.898456, 1.03693 - 2.97521, 1.72488, 0.711703, -0.147701, 0.711703, 0.711703, 0.989961, 0.894114, 1.04407 - 3.08642, 1.75682, 0.718231, -0.143736, 0.718231, 0.718231, 0.988585, 0.889651, 1.05145 - 3.19967, 1.78876, 0.725164, -0.139564, 0.725164, 0.725164, 0.9871, 0.885064, 1.05906 - 3.31497, 1.82071, 0.732515, -0.135184, 0.732515, 0.732515, 0.985502, 0.880352, 1.06692 - 3.4323, 1.85265, 0.740296, -0.130594, 0.740296, 0.740296, 0.983786, 0.875513, 1.07502 - 3.55168, 1.88459, 0.748522, -0.125795, 0.748522, 0.748522, 0.981947, 0.870544, 1.08336 - 3.67309, 1.91653, 0.757206, -0.120786, 0.757206, 0.757206, 0.97998, 0.865444, 1.09195 - 3.79655, 1.94847, 0.766365, -0.115564, 0.766365, 0.766365, 0.977879, 0.86021, 1.10079 - 3.92205, 1.98042, 0.776014, -0.110131, 0.776014, 0.776014, 0.975641, 0.85484, 1.10988 - 4.04959, 2.01236, 0.786171, -0.104483, 0.786171, 0.786171, 0.973258, 0.849333, 1.11922 - 4.17917, 2.0443, 0.796854, -0.0986215, 0.796854, 0.796854, 0.970728, 0.843687, 1.12881 - 4.31078, 2.07624, 0.808082, -0.0925443, 0.808082, 0.808082, 0.968043, 0.8379, 1.13866 - 4.44444, 2.10819, 0.819878, -0.0862508, 0.819878, 0.819878, 0.965199, 0.831971, 1.14876 - 4.58014, 2.14013, 0.832262, -0.0797399, 0.832262, 0.832262, 0.962191, 0.825897, 1.15912 - 4.71789, 2.17207, 0.845258, -0.0730107, 0.845258, 0.845258, 0.959014, 0.819678, 1.16975 - 4.85767, 2.20401, 0.858891, -0.0660621, 0.858891, 0.858891, 0.955662, 0.813313, 1.18063 - 4.99949, 2.23595, 0.873186, -0.0588931, 0.873186, 0.873186, 0.952131, 0.806799, 1.19178 - 5.14335, 2.2679, 0.888173, -0.0515026, 0.888173, 0.888173, 0.948415, 0.800136, 1.2032 - 5.28926, 2.29984, 0.903879, -0.0438897, 0.903879, 0.903879, 0.944509, 0.793322, 1.21488 - 5.4372, 2.33178, 0.920337, -0.0360532, 0.920337, 0.920337, 0.94041, 0.786358, 1.22683 - 5.58718, 2.36372, 0.937579, -0.0279921, 0.937579, 0.937579, 0.93611, 0.779242, 1.23906 - 5.73921, 2.39566, 0.955641, -0.0197052, 0.955641, 0.955641, 0.931608, 0.771973, 1.25155 - 5.89328, 2.42761, 0.97456, -0.0111915, 0.97456, 0.97456, 0.926896, 0.764553, 1.26433 - 6.04938, 2.45955, 0.994375, -0.00244978, 0.994375, 0.994375, 0.921972, 0.756979, 1.27737 - 6.146, 2.49149, 1.00697, 0.00301728, 1.00697, 1.00697, 0.918849, 0.752265, 1.2855 - 6.20753, 2.49149, 1.01513, 0.00652108, 1.01513, 1.01513, 0.916831, 0.749253, 1.2907 - 6.36772, 2.52343, 1.03687, 0.0157222, 1.03687, 1.03687, 0.911469, 0.741374, 1.30431 - 6.52995, 2.55538, 1.05963, 0.0251549, 1.05963, 1.05963, 0.905881, 0.733342, 1.3182 - 6.69421, 2.58732, 1.08348, 0.0348203, 1.08348, 1.08348, 0.900065, 0.72516, 1.33237 - 6.86052, 2.61926, 1.10846, 0.0447197, 1.10846, 1.10846, 0.894017, 0.716826, 1.34683 - 7.02887, 2.6512, 1.13463, 0.0548542, 1.13463, 1.13463, 0.887734, 0.708343, 1.36158 - 7.19927, 2.68314, 1.16205, 0.0652252, 1.16205, 1.16205, 0.881212, 0.699711, 1.37662 - 7.3717, 2.71509, 1.19079, 0.075834, 1.19079, 1.19079, 0.874449, 0.690933, 1.39196 - 7.54617, 2.74703, 1.22091, 0.0866819, 1.22091, 1.22091, 0.867443, 0.682009, 1.40758 - 7.72268, 2.77897, 1.25248, 0.0977702, 1.25248, 1.25248, 0.860191, 0.672943, 1.42351 - 7.90123, 2.81091, 1.28558, 0.1091, 1.28558, 1.28558, 0.852692, 0.663735, 1.43973 - 8.08183, 2.84286, 1.3203, 0.120674, 1.3203, 1.3203, 0.844944, 0.65439, 1.45626 - 8.26446, 2.8748, 1.35672, 0.132491, 1.35672, 1.35672, 0.836946, 0.644909, 1.47309 - 8.44914, 2.90674, 1.39494, 0.144555, 1.39494, 1.39494, 0.828698, 0.635296, 1.49022 - 8.63585, 2.93868, 1.43505, 0.156867, 1.43505, 1.43505, 0.820199, 0.625555, 1.50766 - 8.82461, 2.97062, 1.47716, 0.169427, 1.47716, 1.47716, 0.811449, 0.615688, 1.52542 - 9.01541, 3.00257, 1.52138, 0.182238, 1.52138, 1.52138, 0.80245, 0.6057, 1.54348 - 9.20824, 3.03451, 1.56784, 0.195301, 1.56784, 1.56784, 0.793201, 0.595596, 1.56187 - 9.40312, 3.06645, 1.61665, 0.208617, 1.61665, 1.61665, 0.783705, 0.585379, 1.58057 - 9.60004, 3.09839, 1.66797, 0.222188, 1.66797, 1.66797, 0.773964, 0.575055, 1.59959 - 9.799, 3.13034, 1.72193, 0.236017, 1.72193, 1.72193, 0.76398, 0.564629, 1.61893 - 10, 3.16228, 1.7787, 0.250103, 1.7787, 1.7787, 0.753755, 0.554107, 1.6386 + 1.24987, 1.11798, 0.653732, -0.184601, 0.653732, 0.653732, 1.00144, 0.958281, 0.946294 + 1.32231, 1.14992, 0.653949, -0.184456, 0.653949, 0.653949, 1.0013, 0.955768, 0.949562 + 1.3968, 1.18186, 0.654467, -0.184112, 0.654467, 0.654467, 1.00114, 0.95317, 0.953025 + 1.47332, 1.2138, 0.655287, -0.183569, 0.655287, 0.655287, 1.00094, 0.950484, 0.956686 + 1.55188, 1.24575, 0.656408, -0.182826, 0.656408, 0.656408, 1.0007, 0.947709, 0.960546 + 1.63249, 1.27769, 0.657832, -0.181885, 0.657832, 0.657832, 1.00042, 0.944843, 0.96461 + 1.71513, 1.30963, 0.659561, -0.180745, 0.659561, 0.659561, 1.00009, 0.941884, 0.968878 + 1.79982, 1.34157, 0.661597, -0.179407, 0.661597, 0.661597, 0.999712, 0.938831, 0.973353 + 1.88654, 1.37351, 0.663943, -0.177869, 0.663943, 0.663943, 0.999283, 0.935682, 0.978038 + 1.97531, 1.40546, 0.666603, -0.176133, 0.666603, 0.666603, 0.998797, 0.932435, 0.982935 + 2.06612, 1.4374, 0.669581, -0.174197, 0.669581, 0.669581, 0.998251, 0.929088, 0.988045 + 2.15896, 1.46934, 0.672882, -0.172061, 0.672882, 0.672882, 0.997641, 0.925638, 0.993373 + 2.25385, 1.50128, 0.676511, -0.169725, 0.676511, 0.676511, 0.996963, 0.922084, 0.99892 + 2.35078, 1.53323, 0.680476, -0.167187, 0.680476, 0.680476, 0.996214, 0.918424, 1.00469 + 2.44975, 1.56517, 0.684781, -0.164448, 0.684781, 0.684781, 0.995388, 0.914656, 1.01068 + 2.55076, 1.59711, 0.689435, -0.161507, 0.689435, 0.689435, 0.994481, 0.910777, 1.0169 + 2.65381, 1.62905, 0.694445, -0.158362, 0.694445, 0.694445, 0.99349, 0.906786, 1.02334 + 2.7589, 1.66099, 0.699821, -0.155013, 0.699821, 0.699821, 0.992409, 0.90268, 1.03002 + 2.86603, 1.69294, 0.70557, -0.15146, 0.70557, 0.70557, 0.991235, 0.898457, 1.03693 + 2.97521, 1.72488, 0.711703, -0.147701, 0.711703, 0.711703, 0.989961, 0.894115, 1.04407 + 3.08642, 1.75682, 0.718231, -0.143736, 0.718231, 0.718231, 0.988585, 0.889652, 1.05145 + 3.19967, 1.78876, 0.725164, -0.139564, 0.725164, 0.725164, 0.9871, 0.885066, 1.05906 + 3.31497, 1.82071, 0.732515, -0.135183, 0.732515, 0.732515, 0.985502, 0.880354, 1.06692 + 3.4323, 1.85265, 0.740297, -0.130594, 0.740297, 0.740297, 0.983786, 0.875515, 1.07502 + 3.55168, 1.88459, 0.748522, -0.125795, 0.748522, 0.748522, 0.981947, 0.870546, 1.08336 + 3.67309, 1.91653, 0.757207, -0.120786, 0.757207, 0.757207, 0.97998, 0.865446, 1.09195 + 3.79655, 1.94847, 0.766365, -0.115564, 0.766365, 0.766365, 0.97788, 0.860212, 1.10079 + 3.92205, 1.98042, 0.776014, -0.110131, 0.776014, 0.776014, 0.975641, 0.854842, 1.10988 + 4.04959, 2.01236, 0.786171, -0.104483, 0.786171, 0.786171, 0.973259, 0.849335, 1.11922 + 4.17917, 2.0443, 0.796854, -0.0986214, 0.796854, 0.796854, 0.970728, 0.843689, 1.12881 + 4.31078, 2.07624, 0.808083, -0.0925443, 0.808083, 0.808083, 0.968044, 0.837903, 1.13866 + 4.44444, 2.10819, 0.819878, -0.0862508, 0.819878, 0.819878, 0.9652, 0.831973, 1.14876 + 4.58014, 2.14013, 0.832262, -0.0797399, 0.832262, 0.832262, 0.962192, 0.8259, 1.15912 + 4.71789, 2.17207, 0.845258, -0.0730106, 0.845258, 0.845258, 0.959015, 0.819681, 1.16975 + 4.85767, 2.20401, 0.858891, -0.066062, 0.858891, 0.858891, 0.955663, 0.813315, 1.18063 + 4.99949, 2.23595, 0.873186, -0.058893, 0.873186, 0.873186, 0.952132, 0.806801, 1.19178 + 5.14335, 2.2679, 0.888173, -0.0515026, 0.888173, 0.888173, 0.948416, 0.800138, 1.2032 + 5.28926, 2.29984, 0.903879, -0.0438896, 0.903879, 0.903879, 0.944511, 0.793325, 1.21488 + 5.4372, 2.33178, 0.920337, -0.0360531, 0.920337, 0.920337, 0.940411, 0.786361, 1.22683 + 5.58718, 2.36372, 0.937579, -0.027992, 0.937579, 0.937579, 0.936112, 0.779245, 1.23906 + 5.73921, 2.39566, 0.955641, -0.0197051, 0.955641, 0.955641, 0.931609, 0.771977, 1.25155 + 5.89328, 2.42761, 0.97456, -0.0111914, 0.97456, 0.97456, 0.926898, 0.764556, 1.26433 + 6.04938, 2.45955, 0.994375, -0.00244971, 0.994375, 0.994375, 0.921974, 0.756982, 1.27737 + 6.146, 2.49149, 1.00697, 0.00301735, 1.00697, 1.00697, 0.918851, 0.752268, 1.2855 + 6.20753, 2.49149, 1.01513, 0.00652115, 1.01513, 1.01513, 0.916832, 0.749256, 1.2907 + 6.36772, 2.52343, 1.03687, 0.0157223, 1.03687, 1.03687, 0.91147, 0.741377, 1.30431 + 6.52995, 2.55538, 1.05963, 0.025155, 1.05963, 1.05963, 0.905883, 0.733346, 1.3182 + 6.69421, 2.58732, 1.08348, 0.0348204, 1.08348, 1.08348, 0.900067, 0.725163, 1.33237 + 6.86052, 2.61926, 1.10846, 0.0447197, 1.10846, 1.10846, 0.894019, 0.71683, 1.34683 + 7.02887, 2.6512, 1.13463, 0.0548543, 1.13463, 1.13463, 0.887736, 0.708347, 1.36158 + 7.19927, 2.68314, 1.16205, 0.0652253, 1.16205, 1.16205, 0.881214, 0.699715, 1.37662 + 7.3717, 2.71509, 1.19079, 0.0758341, 1.19079, 1.19079, 0.874451, 0.690937, 1.39196 + 7.54617, 2.74703, 1.22091, 0.086682, 1.22091, 1.22091, 0.867445, 0.682013, 1.40758 + 7.72268, 2.77897, 1.25248, 0.0977703, 1.25248, 1.25248, 0.860193, 0.672947, 1.42351 + 7.90123, 2.81091, 1.28558, 0.1091, 1.28558, 1.28558, 0.852694, 0.66374, 1.43973 + 8.08183, 2.84286, 1.3203, 0.120674, 1.3203, 1.3203, 0.844946, 0.654394, 1.45626 + 8.26446, 2.8748, 1.35672, 0.132492, 1.35672, 1.35672, 0.836949, 0.644914, 1.47309 + 8.44914, 2.90674, 1.39494, 0.144555, 1.39494, 1.39494, 0.828701, 0.635301, 1.49022 + 8.63585, 2.93868, 1.43505, 0.156867, 1.43505, 1.43505, 0.820202, 0.625559, 1.50766 + 8.82461, 2.97062, 1.47716, 0.169427, 1.47716, 1.47716, 0.811452, 0.615692, 1.52542 + 9.01541, 3.00257, 1.52138, 0.182238, 1.52138, 1.52138, 0.802453, 0.605705, 1.54348 + 9.20824, 3.03451, 1.56784, 0.195301, 1.56784, 1.56784, 0.793205, 0.5956, 1.56187 + 9.40312, 3.06645, 1.61665, 0.208617, 1.61665, 1.61665, 0.783709, 0.585384, 1.58057 + 9.60004, 3.09839, 1.66797, 0.222189, 1.66797, 1.66797, 0.773967, 0.57506, 1.59959 + 9.799, 3.13034, 1.72194, 0.236017, 1.72194, 1.72194, 0.763983, 0.564634, 1.61893 + 10, 3.16228, 1.7787, 0.250103, 1.7787, 1.7787, 0.753759, 0.554112, 1.6386 diff --git a/test_problems/cathermo/HMW_graph_GvT/output_blessed.txt b/test_problems/cathermo/HMW_graph_GvT/output_blessed.txt index f85c45e02..7f85ce476 100644 --- a/test_problems/cathermo/HMW_graph_GvT/output_blessed.txt +++ b/test_problems/cathermo/HMW_graph_GvT/output_blessed.txt @@ -1,8 +1,8 @@ Fixed Concentration of the System: Species Mole_Fraction Molality - Na+ 0.0906484 6.146 - Cl- 0.0906484 6.146 - H2O(L) 0.818703 + Na+ 0.0906472 6.146 + Cl- 0.0906472 6.146 + H2O(L) 0.818706 Table at fixed molality(Delta_G refers to rxn, NaCl(s) -> Na+ + Cl-) -> pressure follows the saturation pressure above one atmosphere) @@ -13,33 +13,33 @@ Fixed Concentration of the System: T, Pres, Aphi, Delta_G0, Delta_G, molarGibbs0, molarGibbs, Gibbs_ex, meanAC_moll, OsmCoeff-1, Gibbs_ex_Formula, IdealMixing Kelvin, bars, sqrt(kg/gmol), kJ/gmol, kJ/gmol, kJ/kgWater, kJ/kgWater, kJ/kgWater, , , kJ/kgWater, kJ/kgWater - 293.15, 1.01325, 0.388171, -8.81994, 0.0281314, -19715.3, -19699.4, -8.55533, 0.999273856, 0.284827963, -8.55531, 24.4417 - 298.15, 1.01325, 0.391448, -9.04161, -0.00457639, -19738.1, -19721.7, -8.48799, 1.00697173, 0.285503193, -8.48797, 24.8586 - 303.15, 1.01325, 0.394889, -9.2523, -0.0401443, -19761.2, -19744.4, -8.47448, 1.0116922, 0.285149559, -8.47446, 25.2755 - 313.15, 1.01325, 0.402263, -9.64279, -0.119806, -19808.3, -19790.8, -8.60286, 1.01304086, 0.281758267, -8.60284, 26.1092 - 323.15, 1.01325, 0.410293, -9.99482, -0.210557, -19856.6, -19838.6, -8.92956, 1.00500026, 0.275363552, -8.92954, 26.943 - 333.15, 1.01325, 0.418984, -10.311, -0.311835, -19906.1, -19887.8, -9.4457, 0.989180616, 0.266540568, -9.44568, 27.7768 - 343.15, 1.01325, 0.428342, -10.593, -0.422856, -19956.8, -19938.3, -10.1443, 0.967053855, 0.255753194, -10.1443, 28.6105 - 353.15, 1.01325, 0.438378, -10.8421, -0.542659, -20008.5, -19990.1, -11.0202, 0.939920132, 0.243372797, -11.0202, 29.4443 - 363.15, 1.01325, 0.449111, -11.0585, -0.670139, -20061.3, -20043.1, -12.0702, 0.908897922, 0.229693487, -12.0702, 30.278 - 373.15, 1.01418, 0.46056, -11.2422, -0.804088, -20115.2, -20097.4, -13.2928, 0.87492927, 0.214944567, -13.2927, 31.1118 - 383.15, 1.43379, 0.472738, -11.3928, -0.943377, -20170, -20152.8, -14.6867, 0.838830189, 0.199309902, -14.6867, 31.9456 - 393.15, 1.98674, 0.485683, -11.5087, -1.08651, -20225.8, -20209.3, -16.2546, 0.801215009, 0.182913271, -16.2546, 32.7793 - 403.15, 2.7028, 0.499432, -11.5883, -1.23215, -20282.5, -20266.9, -18.0001, 0.762599367, 0.165844936, -18, 33.6131 - 413.15, 3.61539, 0.514027, -11.6294, -1.37899, -20340.1, -20325.6, -19.9284, 0.723394983, 0.148161272, -19.9283, 34.4468 - 423.15, 4.76165, 0.529515, -11.6295, -1.52579, -20398.5, -20385.3, -22.0468, 0.683927817, 0.129889106, -22.0468, 35.2806 - 433.15, 6.18235, 0.545956, -11.5858, -1.67148, -20457.7, -20446, -24.3646, 0.644454295, 0.111029083, -24.3646, 36.1144 - 443.15, 7.92187, 0.563415, -11.4949, -1.81513, -20517.7, -20507.6, -26.8933, 0.60517541, 0.0915581618, -26.8933, 36.9481 - 453.15, 10.0281, 0.581972, -11.3534, -1.95615, -20578.3, -20570.2, -29.6472, 0.566248714, 0.0714312787, -29.6472, 37.7819 - 463.15, 12.5524, 0.60172, -11.1573, -2.09425, -20639.6, -20633.6, -32.6431, 0.527798339, 0.0505821845, -32.6431, 38.6157 - 473.15, 15.5493, 0.62277, -10.9025, -2.22968, -20701.5, -20697.9, -35.9014, 0.489923224, 0.0289234071, -35.9014, 39.4494 - 483.15, 19.0767, 0.645255, -10.5846, -2.36329, -20763.9, -20763.1, -39.4468, 0.452703777, 0.00634521229, -39.4468, 40.2832 - 493.15, 23.1959, 0.669337, -10.199, -2.49679, -20826.8, -20829, -43.3086, 0.416207176, -0.0172866537, -43.3086, 41.1169 - 503.15, 27.9709, 0.695214, -9.74073, -2.63301, -20890.2, -20895.8, -47.5226, 0.380491529, -0.0421347963, -47.5226, 41.9507 - 513.15, 33.4693, 0.723128, -9.20474, -2.77626, -20954, -20963.4, -52.1327, 0.345609097, -0.0683961497, -52.1327, 42.7845 - 523.15, 39.7617, 0.753391, -8.58571, -2.93288, -21018.1, -21031.7, -57.1931, 0.311608785, -0.0963110104, -57.1931, 43.6182 - 533.15, 46.9226, 0.786395, -7.87817, -3.11195, -21082.6, -21100.9, -62.7723, 0.278538136, -0.126176604, -62.7723, 44.452 - 543.15, 55.0299, 0.822656, -7.07643, -3.32647, -21147.3, -21170.9, -68.9581, 0.246445094, -0.158367633, -68.9581, 45.2857 - 553.15, 64.1658, 0.862862, -6.17465, -3.59499, -21212.1, -21241.9, -75.866, 0.215379908, -0.193368016, -75.866, 46.1195 - 563.15, 74.4178, 0.907954, -5.16684, -3.9443, -21277.1, -21313.8, -83.6518, 0.185397731, -0.231821303, -83.6519, 46.9533 - 573.15, 85.879, 0.959259, -4.04685, -4.41376, -21342.2, -21386.9, -92.5327, 0.156562857, -0.274613795, -92.5328, 47.787 + 293.15, 1.01325, 0.388171, -8.81994, 0.0281327, -19715.6, -19699.7, -8.55533, 0.999274014, 0.284827997, -8.55531, 24.4417 + 298.15, 1.01325, 0.391448, -9.04161, -0.00457504, -19738.4, -19722, -8.48799, 1.00697189, 0.285503227, -8.48797, 24.8586 + 303.15, 1.01325, 0.394888, -9.2523, -0.0401429, -19761.5, -19744.7, -8.47448, 1.01169236, 0.285149594, -8.47446, 25.2755 + 313.15, 1.01325, 0.402263, -9.64279, -0.119805, -19808.6, -19791.1, -8.60285, 1.01304102, 0.281758302, -8.60283, 26.1092 + 323.15, 1.01325, 0.410293, -9.99482, -0.210556, -19856.9, -19838.9, -8.92956, 1.00500043, 0.275363587, -8.92954, 26.943 + 333.15, 1.01325, 0.418984, -10.311, -0.311833, -19906.4, -19888.1, -9.44569, 0.989180785, 0.266540604, -9.44567, 27.7768 + 343.15, 1.01325, 0.428341, -10.593, -0.422854, -19957, -19938.6, -10.1443, 0.967054024, 0.255753232, -10.1443, 28.6105 + 353.15, 1.01325, 0.438378, -10.8421, -0.542657, -20008.8, -19990.4, -11.0202, 0.9399203, 0.243372835, -11.0202, 29.4443 + 363.15, 1.01325, 0.449111, -11.0585, -0.670138, -20061.6, -20043.4, -12.0702, 0.908898089, 0.229693526, -12.0702, 30.278 + 373.15, 1.01418, 0.46056, -11.2422, -0.804086, -20115.5, -20097.7, -13.2927, 0.874929434, 0.214944607, -13.2927, 31.1118 + 383.15, 1.43379, 0.472738, -11.3928, -0.943375, -20170.3, -20153.1, -14.6867, 0.838830351, 0.199309943, -14.6867, 31.9456 + 393.15, 1.98674, 0.485683, -11.5087, -1.08651, -20226.1, -20209.6, -16.2546, 0.801215168, 0.182913313, -16.2546, 32.7793 + 403.15, 2.7028, 0.499432, -11.5883, -1.23215, -20282.8, -20267.2, -18.0001, 0.762599522, 0.16584498, -18, 33.6131 + 413.15, 3.61539, 0.514027, -11.6294, -1.37899, -20340.4, -20325.9, -19.9284, 0.723395134, 0.148161317, -19.9283, 34.4468 + 423.15, 4.76165, 0.529515, -11.6295, -1.52579, -20398.8, -20385.6, -22.0468, 0.683927965, 0.129889152, -22.0467, 35.2806 + 433.15, 6.18235, 0.545956, -11.5858, -1.67147, -20458, -20446.2, -24.3646, 0.644454439, 0.11102913, -24.3646, 36.1144 + 443.15, 7.92187, 0.563415, -11.4949, -1.81513, -20517.9, -20507.9, -26.8933, 0.605175549, 0.0915582108, -26.8933, 36.9481 + 453.15, 10.0281, 0.581972, -11.3534, -1.95614, -20578.6, -20570.4, -29.6472, 0.566248848, 0.0714313294, -29.6472, 37.7819 + 463.15, 12.5524, 0.60172, -11.1573, -2.09425, -20639.8, -20633.9, -32.643, 0.527798468, 0.0505822368, -32.643, 38.6157 + 473.15, 15.5493, 0.62277, -10.9025, -2.22967, -20701.7, -20698.2, -35.9014, 0.489923348, 0.0289234613, -35.9014, 39.4494 + 483.15, 19.0767, 0.645255, -10.5846, -2.36328, -20764.2, -20763.3, -39.4467, 0.452703896, 0.00634526842, -39.4467, 40.2832 + 493.15, 23.1959, 0.669337, -10.199, -2.49679, -20827.1, -20829.3, -43.3085, 0.416207289, -0.0172865955, -43.3085, 41.1169 + 503.15, 27.9709, 0.695213, -9.74073, -2.633, -20890.5, -20896.1, -47.5226, 0.380491637, -0.0421347358, -47.5226, 41.9507 + 513.15, 33.4693, 0.723128, -9.20473, -2.77626, -20954.3, -20963.6, -52.1327, 0.345609199, -0.0683960868, -52.1327, 42.7845 + 523.15, 39.7617, 0.753391, -8.58571, -2.93287, -21018.4, -21032, -57.1931, 0.31160888, -0.0963109448, -57.1931, 43.6182 + 533.15, 46.9226, 0.786395, -7.87816, -3.11194, -21082.9, -21101.2, -62.7723, 0.278538225, -0.126176535, -62.7723, 44.452 + 543.15, 55.0299, 0.822656, -7.07642, -3.32646, -21147.5, -21171.2, -68.9581, 0.246445177, -0.158367562, -68.9581, 45.2857 + 553.15, 64.1658, 0.862862, -6.17464, -3.59498, -21212.4, -21242.1, -75.866, 0.215379984, -0.193367941, -75.866, 46.1195 + 563.15, 74.4178, 0.907954, -5.16683, -3.94429, -21277.4, -21314.1, -83.6518, 0.1853978, -0.231821224, -83.6518, 46.9533 + 573.15, 85.879, 0.959259, -4.04684, -4.41374, -21342.5, -21387.2, -92.5327, 0.156562918, -0.274613712, -92.5328, 47.787 diff --git a/test_problems/cathermo/HMW_graph_HvT/output_blessed.txt b/test_problems/cathermo/HMW_graph_HvT/output_blessed.txt index e3b805b6c..cacc52156 100644 --- a/test_problems/cathermo/HMW_graph_HvT/output_blessed.txt +++ b/test_problems/cathermo/HMW_graph_HvT/output_blessed.txt @@ -15,22 +15,22 @@ phiL: phiL, calculated from the program, is checked T, Pres, Aphi, A_L/RT, Delta_H0, Delta_Hs, L, phiL, L_rel_molal, MolarEnth, MolarEnth0 Kelvin, bar, sqrt(kg/gmol), sqrt(kg/gmol), kJ/gmolSalt, kJ/gmolSalt, kJ/gmolSoln, kJ/gmolSalt, kJ/gmolSalt, kJ/gmol, kJ/gmol - 273.1500, 1.0132, 0.3767, 0.5535, 7.4388, 2.9580, -0.4062, -4.4808, -4.4808, -272.6765, -272.2703 - 298.1500, 1.0132, 0.3914, 0.8011, 3.8439, 2.0732, -0.1605, -1.7707, -1.7707, -271.0963, -270.9358 - 323.1500, 1.0132, 0.4103, 1.0806, 0.7898, 1.5596, 0.0698, 0.7698, 0.7698, -269.4865, -269.5563 - 348.1500, 1.0132, 0.4333, 1.3976, -2.0515, 1.1930, 0.2941, 3.2445, 3.2445, -267.8599, -268.1540 - 373.1500, 1.0142, 0.4606, 1.7637, -5.0083, 0.7746, 0.5242, 5.7829, 5.7829, -266.2306, -266.7549 - 398.1500, 2.3224, 0.4925, 2.1941, -8.4104, 0.1303, 0.7742, 8.5407, 8.5407, -264.6085, -265.3827 - 423.1500, 4.7616, 0.5295, 2.7119, -12.5861, -0.8671, 1.0623, 11.7190, 11.7190, -262.9995, -264.0618 - 448.1500, 8.9260, 0.5726, 3.3524, -17.8642, -2.2705, 1.4135, 15.5937, 15.5937, -261.4004, -262.8140 - 473.1500, 15.5493, 0.6228, 4.1742, -24.5734, -3.9933, 1.8656, 20.5801, 20.5801, -259.7933, -261.6588 - 498.1500, 25.4972, 0.6820, 5.2822, -33.0422, -5.6721, 2.4811, 27.3701, 27.3701, -258.1322, -260.6133 - 523.1500, 39.7617, 0.7534, 6.8820, -43.5990, -6.3407, 3.3774, 37.2584, 37.2584, -256.3121, -259.6895 - 548.1500, 59.4639, 0.8422, 9.4225, -56.5718, -3.5588, 4.8055, 53.0130, 53.0130, -254.0861, -258.8917 - 573.1500, 85.8790, 0.9593, 14.0457, -72.2884, 9.3404, 7.3995, 81.6288, 81.6288, -250.8082, -258.2077 - 598.1500, 120.5101, 1.1302, 24.3984, -91.0764, 54.4418, 13.1910, 145.5182, 145.5182, -244.3957, -257.5867 - 623.1500, 165.2941, 1.4387, 57.1785, -113.2634, 235.0816, 31.5769, 348.3450, 348.3450, -225.2680, -256.8449 - 323.1500, 1.0132, 0.4103, 1.0806, 0.7898, 1.5596, 0.0698, 0.7698, 0.7698, -269.4865, -269.5563 + 273.1500, 1.0132, 0.3767, 0.5535, 7.4388, 2.9580, -0.4062, -4.4808, -4.4808, -272.6766, -272.2705 + 298.1500, 1.0132, 0.3914, 0.8011, 3.8439, 2.0732, -0.1605, -1.7707, -1.7707, -271.0965, -270.9360 + 323.1500, 1.0132, 0.4103, 1.0806, 0.7898, 1.5596, 0.0698, 0.7698, 0.7698, -269.4867, -269.5565 + 348.1500, 1.0132, 0.4333, 1.3976, -2.0515, 1.1930, 0.2941, 3.2445, 3.2445, -267.8601, -268.1542 + 373.1500, 1.0142, 0.4606, 1.7637, -5.0083, 0.7746, 0.5242, 5.7829, 5.7829, -266.2308, -266.7550 + 398.1500, 2.3224, 0.4925, 2.1941, -8.4104, 0.1303, 0.7742, 8.5407, 8.5407, -264.6087, -265.3829 + 423.1500, 4.7616, 0.5295, 2.7119, -12.5861, -0.8671, 1.0623, 11.7190, 11.7190, -262.9997, -264.0620 + 448.1500, 8.9260, 0.5726, 3.3524, -17.8642, -2.2705, 1.4135, 15.5937, 15.5937, -261.4006, -262.8141 + 473.1500, 15.5493, 0.6228, 4.1742, -24.5734, -3.9933, 1.8655, 20.5801, 20.5801, -259.7935, -261.6590 + 498.1500, 25.4972, 0.6820, 5.2822, -33.0422, -5.6721, 2.4810, 27.3701, 27.3701, -258.1324, -260.6134 + 523.1500, 39.7617, 0.7534, 6.8820, -43.5990, -6.3407, 3.3774, 37.2584, 37.2584, -256.3123, -259.6896 + 548.1500, 59.4639, 0.8422, 9.4225, -56.5718, -3.5588, 4.8055, 53.0130, 53.0130, -254.0863, -258.8918 + 573.1500, 85.8790, 0.9593, 14.0457, -72.2884, 9.3404, 7.3994, 81.6288, 81.6288, -250.8083, -258.2078 + 598.1500, 120.5101, 1.1302, 24.3984, -91.0764, 54.4418, 13.1908, 145.5182, 145.5182, -244.3959, -257.5867 + 623.1500, 165.2941, 1.4387, 57.1785, -113.2634, 235.0816, 31.5765, 348.3450, 348.3450, -225.2684, -256.8449 + 323.1500, 1.0132, 0.4103, 1.0806, 0.7898, 1.5596, 0.0698, 0.7698, 0.7698, -269.4867, -269.5565 Breakdown of Enthalpy Calculation at 323.15 K, 1atm: Species MoleFrac Molal H0 partH (partH - H0) H2O(L) 0.8187 0.0000 -283.9558 -284.1038 -0.1479 diff --git a/test_problems/cathermo/HMW_graph_VvT/output_blessed.txt b/test_problems/cathermo/HMW_graph_VvT/output_blessed.txt index 41394c727..dafcf156b 100644 --- a/test_problems/cathermo/HMW_graph_VvT/output_blessed.txt +++ b/test_problems/cathermo/HMW_graph_VvT/output_blessed.txt @@ -15,22 +15,22 @@ phiV: phiV, calculated from the program, is checked T, Pres, Aphi, A_V, Delta_V0, Delta_Vs, Vex, phiV, MolarV, MolarV0 Kelvin, bar, sqrt(kg/gmol),sqrt(kg/gmol)cm3/gmol,cm**3/gmolSalt,cm**3/gmolSalt,cm**3/gmolSoln,cm**3/gmolSalt,cm**3/gmol, cm**3/gmol - 273.1, 1.013, 0.3767, 1.506, -10.31, -8.582, 0.15701, 1.732, 16.42, 16.26 - 298.1, 1.013, 0.3914, 1.874, -10.31, -8.159, 0.19539, 2.155, 16.5, 16.3 - 323.1, 1.013, 0.4103, 2.373, -10.31, -7.585, 0.24742, 2.729, 16.69, 16.44 - 348.1, 1.013, 0.4333, 3.07, -10.31, -6.784, 0.32001, 3.53, 16.96, 16.64 - 373.1, 1.014, 0.4606, 4.052, -10.31, -5.655, 0.42236, 4.659, 17.32, 16.9 - 398.1, 2.322, 0.4925, 5.451, -10.31, -4.045, 0.56827, 6.269, 17.79, 17.22 - 423.1, 4.762, 0.5295, 7.481, -10.31, -1.711, 0.77985, 8.603, 18.38, 17.6 - 448.1, 8.926, 0.5726, 10.49, -10.31, 1.748, 1.0934, 12.06, 19.14, 18.04 - 473.1, 15.55, 0.6228, 15.08, -10.31, 7.023, 1.5716, 17.34, 20.14, 18.57 + 273.1, 1.013, 0.3767, 1.506, -10.31, -8.581, 0.15701, 1.732, 16.42, 16.26 + 298.1, 1.013, 0.3914, 1.874, -10.31, -8.157, 0.19539, 2.155, 16.5, 16.3 + 323.1, 1.013, 0.4103, 2.373, -10.31, -7.583, 0.24742, 2.729, 16.69, 16.44 + 348.1, 1.013, 0.4333, 3.07, -10.31, -6.783, 0.32001, 3.53, 16.96, 16.64 + 373.1, 1.014, 0.4606, 4.052, -10.31, -5.654, 0.42236, 4.659, 17.32, 16.9 + 398.1, 2.322, 0.4925, 5.451, -10.31, -4.044, 0.56826, 6.269, 17.79, 17.22 + 423.1, 4.762, 0.5295, 7.481, -10.31, -1.71, 0.77984, 8.603, 18.38, 17.6 + 448.1, 8.926, 0.5726, 10.49, -10.31, 1.749, 1.0934, 12.06, 19.14, 18.04 + 473.1, 15.55, 0.6228, 15.08, -10.31, 7.025, 1.5716, 17.34, 20.14, 18.57 498.1, 25.5, 0.682, 22.34, -10.31, 15.38, 2.3287, 25.69, 21.53, 19.2 523.1, 39.76, 0.7534, 34.43, -10.31, 29.28, 3.5893, 39.6, 23.56, 19.97 - 548.1, 59.46, 0.8422, 56.03, -10.31, 54.12, 5.8412, 64.44, 26.79, 20.94 + 548.1, 59.46, 0.8422, 56.03, -10.31, 54.13, 5.8411, 64.44, 26.79, 20.94 573.1, 85.88, 0.9593, 98.81, -10.31, 103.3, 10.301, 113.6, 32.52, 22.22 598.1, 120.5, 1.13, 198.5, -10.31, 217.9, 20.689, 228.2, 44.74, 24.05 623.1, 165.3, 1.439, 494.9, -10.31, 558.8, 51.593, 569.2, 78.77, 27.18 - 323.1, 1.013, 0.4103, 2.373, -10.31, -7.585, 0.24742, 2.729, 16.69, 16.44 + 323.1, 1.013, 0.4103, 2.373, -10.31, -7.583, 0.24742, 2.729, 16.69, 16.44 Breakdown of Volume Calculation at 323.15 K, 1atm: Species MoleFrac Molal V0 partV (partV - V0) H2O(L) 0.8187 0 18.23 18.15 -0.08195 diff --git a/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt b/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt index eeccb9de8..8249f6029 100644 --- a/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt +++ b/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt @@ -1,11 +1,11 @@ Index Name MoleF MolalityCropped Charge - 0 H2O(L) 8.1992706e-01 5.5508435e+01 0.0 - 1 Cl- 9.0036447e-02 6.0953986e+00 -1.0 - 2 H+ 3.1947189e-11 2.1628000e-09 1.0 - 3 Na+ 9.0036468e-02 6.0954000e+00 1.0 - 4 OH- 2.0645728e-08 1.3977000e-06 -1.0 + 0 H2O(L) 8.1992936e-01 5.5509298e+01 0.0 + 1 Cl- 9.0035300e-02 6.0953986e+00 -1.0 + 2 H+ 3.1946778e-11 2.1628000e-09 1.0 + 3 Na+ 9.0035320e-02 6.0954000e+00 1.0 + 4 OH- 2.0645465e-08 1.3977000e-06 -1.0 - Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij + Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000 Cl- Na+ 0.07650 0.26640 0.00000 0.00127 2.00000 0.00000 Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000 @@ -27,30 +27,30 @@ Index Name MoleF MolalityCropped Charge OH- Cl- Na+ -0.00600 OH- Na+ Cl- -0.00600 Name Activity ActCoeffMolal MoleFract Molality - H2O(L) 0.7546 0.9204 0.8198 55.5084 + H2O(L) 0.7546 0.9204 0.8198 55.5093 Cl- 6.0958 0.9994 0.0901 6.0997 H+ 0.0000 4.6240 0.0000 0.0000 Na+ 6.0958 0.9994 0.0901 6.0997 OH- 0.0000 0.5437 0.0000 0.0000 Species Standard chemical potentials (kJ/gmol) ------------------------------------------------------------ - H2O(L) -306.685728 - Cl- -131.064694 + H2O(L) -306.685731 + Cl- -131.064702 H+ 0.0017225 - Na+ -311.160167 - OH- -226.879848 + Na+ -311.160186 + OH- -226.879862 ------------------------------------------------------------ Some DeltaSS values: Delta(mu_0) - NaCl(S): Na+ + Cl- -> NaCl(S): 9.594461 kJ/gmol - : 3.870358 (dimensionless) - : 1.680875 (dimensionless/ln10) + NaCl(S): Na+ + Cl- -> NaCl(S): 9.594488 kJ/gmol + : 3.870369 (dimensionless) + : 1.68088 (dimensionless/ln10) G0(NaCl(S)) = -432.6304 (fixed) G0(Na+) = -311.1602 G0(Cl-) = -131.0647 - OH-: H2O(L) - H+ -> OH-: 79.8076 kJ/gmol - : 32.19399 (dimensionless) + OH-: H2O(L) - H+ -> OH-: 79.80759 kJ/gmol + : 32.19398 (dimensionless) : 13.98167 (dimensionless/ln10) - G0(OH-) = -226.8798 + G0(OH-) = -226.8799 G0(H+) = 0.0017225 G0(H2O(L)) = -306.6857 ------------------------------------------------------------ diff --git a/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt b/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt index c5088cf09..2f8adeb4a 100644 --- a/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt +++ b/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt @@ -1,12 +1,12 @@ Temperature = 423.1500 K Index Name MoleF MolalityCropped Charge - 0 H2O(L) 8.1982292e-01 5.5508435e+01 0.0 - 1 Cl- 9.0088519e-02 6.0996986e+00 -1.0 - 2 H+ 3.1943127e-11 2.1628000e-09 1.0 - 3 Na+ 9.0088540e-02 6.0997000e+00 1.0 - 4 OH- 2.0643106e-08 1.3977000e-06 -1.0 + 0 H2O(L) 8.1982522e-01 5.5509298e+01 0.0 + 1 Cl- 9.0087371e-02 6.0996986e+00 -1.0 + 2 H+ 3.1942720e-11 2.1628000e-09 1.0 + 3 Na+ 9.0087392e-02 6.0997000e+00 1.0 + 4 OH- 2.0642843e-08 1.3977000e-06 -1.0 - Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij + Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000 Cl- Na+ 0.10037 0.37071 0.00000 -0.00457 2.00000 0.00000 Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000 @@ -28,18 +28,18 @@ Index Name MoleF MolalityCropped Charge OH- Cl- Na+ -0.00600 OH- Na+ Cl- -0.00600 Name Activity ActCoeffMolal MoleFract Molality - H2O(L) 0.7658 0.9341 0.8198 55.5084 + H2O(L) 0.7658 0.9341 0.8198 55.5093 Cl- 6.2164 1.0191 0.0901 6.0997 H+ 0.0000 3.9637 0.0000 0.0000 Na+ 6.2164 1.0191 0.0901 6.0997 OH- 0.0000 0.4660 0.0000 0.0000 Species Standard chemical potentials (kJ/gmol) ------------------------------------------------------------ - H2O(L) -317.175788 - Cl- -186.014558 + H2O(L) -317.175792 + Cl- -186.01457 H+ 0.0017225 - Na+ -441.615429 - OH- -322.000412 + Na+ -441.615456 + OH- -322.000432 ------------------------------------------------------------ Some DeltaSS values: Delta(mu_0) NaCl(S): Na+ + Cl- -> NaCl(S): 195 kJ/gmol @@ -47,5 +47,5 @@ Index Name MoleF MolalityCropped Charge : 34.162 (dimensionless/ln10) OH-: H2O(L) - H+ -> OH-: -4.8229 kJ/gmol : -1.9455 (dimensionless) - : -0.84493 (dimensionless/ln10) + : -0.84494 (dimensionless/ln10) ------------------------------------------------------------ diff --git a/test_problems/cathermo/ims/output_blessed.txt b/test_problems/cathermo/ims/output_blessed.txt index 9ef6d796a..59810059f 100644 --- a/test_problems/cathermo/ims/output_blessed.txt +++ b/test_problems/cathermo/ims/output_blessed.txt @@ -1,6 +1,6 @@ molar enthalpy = 0.013282 J kg-1 molar intEnergy = 0.013282 J kg-1 -molar entropy = 93.636 J kg-1 K-1 +molar entropy = 93.635 J kg-1 K-1 molar gibbs = -3.8986e+07 J kg-1 molar Cp = 28836 J kg-1 K-1 mixture density = 12.058 kg m-3 diff --git a/test_problems/cathermo/testWaterTP/output_blessed.txt b/test_problems/cathermo/testWaterTP/output_blessed.txt index 7e6a12911..661d0fd78 100644 --- a/test_problems/cathermo/testWaterTP/output_blessed.txt +++ b/test_problems/cathermo/testWaterTP/output_blessed.txt @@ -64,7 +64,7 @@ Liquid 1bar or psat State: Reference State Quantities (Always 1 atm no matter wh 300 1 0.0353681 75.3153 70.3882 69.9236 0.1394 0.0181 373.15 1.01621 1.01418 75.9465 86.8568 71.6853 5.6612 0.0188 400 2.46261 2.45769 76.6712 92.1568 72.8834 7.7094 0.0192 - 500 26.4447 26.392 84.4316 109.8967 78.5504 15.6732 0.0217 + 500 26.4447 26.392 84.4316 109.8968 78.5504 15.6732 0.0217 Liquid 1 atm: Standard State Quantities - Should agree with table above T press psat Cpbar Sbar -(G0-H298)/T H0-H298 Volume @@ -74,28 +74,28 @@ Liquid 1 atm: Standard State Quantities - Should agree with table above 300 1.01325 0.0353681 75.3153 70.3882 69.9236 0.1394 0.0181 373.15 1.01325 1.01418 75.9465 86.8568 71.6853 5.6612 0.0188 400 1.01325 2.45769 76.6712 92.1568 72.8834 7.7094 0.0192 - 500 1.01325 26.392 84.4316 109.8967 78.5504 15.6732 0.0217 + 500 1.01325 26.392 84.4316 109.8968 78.5504 15.6732 0.0217 Table of increasing Enthalpy at 1 atm Enthalpy, Temperature, x_Vapor, Density, Entropy_mass, Gibbs_mass - -1.58671e+07, 298, 0, 997.09, 3879.2, -1.7023e+07 - -1.58671e+07, 298, 0, 997.09, 3879.2, -1.7023e+07 - -1.57671e+07, 321.924, 0, 988.58, 4202, -1.712e+07 - -1.56671e+07, 345.815, 0, 976.22, 4501.6, -1.7224e+07 - -1.55671e+07, 369.62, 0, 960.86, 4781.2, -1.7334e+07 - -1.54671e+07, 393.28, 0, 942.95, 5043.5, -1.7451e+07 - -1.53671e+07, 416.718, 0, 922.76, 5290.4, -1.7572e+07 - -1.52671e+07, 439.848, 0, 900.41, 5524, -1.7697e+07 - -1.51671e+07, 462.563, 0, 875.92, 5745.6, -1.7825e+07 - -1.50671e+07, 484.741, 0, 849.2, 5956.8, -1.7955e+07 - -1.49671e+07, 506.233, 0, 820.07, 6158.6, -1.8085e+07 - -1.48671e+07, 526.848, 0, 788.18, 6352.2, -1.8214e+07 - -1.47671e+07, 546.325, 0, 752.98, 6538.5, -1.8339e+07 - -1.46671e+07, 564.272, 0, 713.51, 6718.6, -1.8458e+07 - -1.45671e+07, 580.026, 0, 667.86, 6893.3, -1.8565e+07 - -1.44671e+07, -> Failed to converge, beyond the spinodal probably + -1.58673e+07, 298, 0, 997.09, 3879.2, -1.7023e+07 + -1.58673e+07, 298, 0, 997.09, 3879.2, -1.7023e+07 + -1.57673e+07, 321.924, 0, 988.58, 4202, -1.712e+07 + -1.56673e+07, 345.815, 0, 976.22, 4501.7, -1.7224e+07 + -1.55673e+07, 369.619, 0, 960.86, 4781.3, -1.7335e+07 + -1.54673e+07, 393.278, 0, 942.95, 5043.5, -1.7451e+07 + -1.53673e+07, 416.717, 0, 922.76, 5290.5, -1.7572e+07 + -1.52673e+07, 439.845, 0, 900.41, 5524, -1.7697e+07 + -1.51673e+07, 462.56, 0, 875.92, 5745.7, -1.7825e+07 + -1.50673e+07, 484.738, 0, 849.21, 5956.8, -1.7955e+07 + -1.49673e+07, 506.23, 0, 820.08, 6158.7, -1.8085e+07 + -1.48673e+07, 526.845, 0, 788.19, 6352.3, -1.8214e+07 + -1.47673e+07, 546.321, 0, 752.99, 6538.6, -1.8339e+07 + -1.46673e+07, 564.269, 0, 713.51, 6718.7, -1.8458e+07 + -1.45673e+07, 580.023, 0, 667.87, 6893.4, -1.8566e+07 + -1.44673e+07, -> Failed to converge, beyond the spinodal probably Critical Temp = 647 K Critical Pressure = 218 atm diff --git a/test_problems/clib_test/output_blessed.txt b/test_problems/clib_test/output_blessed.txt index 1567d815e..82d6fb537 100644 --- a/test_problems/clib_test/output_blessed.txt +++ b/test_problems/clib_test/output_blessed.txt @@ -2,9 +2,9 @@ gri30_mix: temperature 2288.59 K - pressure 36958.9 Pa - density 0.0529464 kg/m^3 - mean mol. weight 27.2595 amu + pressure 36960.8 Pa + density 0.0529495 kg/m^3 + mean mol. weight 27.2598 amu 1 kg 1 kmol ----------- ------------ @@ -17,442 +17,442 @@ X Y Chem. Pot. / RT ------------- ------------ ------------ - H2 0.00634893 0.000469512 -25.9846 - H 0.00120416 4.45248e-05 -12.9923 - O 0.000692933 0.000406702 -17.5375 - O2 0.00812677 0.00953967 -35.075 - OH 0.00534466 0.00333456 -30.5298 - H2O 0.177919 0.117583 -43.5221 - HO2 7.12334e-07 8.62518e-07 -48.0673 - H2O2 4.18986e-08 5.22814e-08 -61.0596 - C 1.66263e-16 7.32583e-17 -21.6172 - CH 1.67895e-17 8.01855e-18 -34.6095 - CH2 2.86976e-17 1.47668e-17 -47.6018 - CH2(S) 1.83739e-18 9.45464e-19 -47.6018 - CH3 1.00965e-16 5.56868e-17 -60.5941 - CH4 2.84478e-17 1.67421e-17 -73.5863 - CO 0.0155285 0.0159563 -39.1547 - CO2 0.0782429 0.126321 -56.6922 - HCO 1.37906e-09 1.46804e-09 -52.147 - CH2O 1.4621e-11 1.6105e-11 -65.1393 - CH2OH 4.20844e-17 4.7912e-17 -78.1316 - CH3O 7.04406e-19 8.01947e-19 -78.1316 - CH3OH 2.15305e-18 2.53079e-18 -91.1239 - C2H 1.64723e-23 1.5125e-23 -56.2266 - C2H2 1.98451e-21 1.89558e-21 -69.2189 - C2H3 1.32359e-26 1.31321e-26 -82.2112 - C2H4 7.65247e-27 7.87543e-27 -95.2035 - C2H5 7.31874e-32 7.80259e-32 -108.196 - C2H6 3.15064e-33 3.47543e-33 -121.188 - HCCO 1.07377e-19 1.61616e-19 -73.7642 - CH2CO 8.15462e-20 1.25753e-19 -86.7565 - HCCOH 9.75191e-23 1.50385e-22 -86.7565 - N 4.80889e-08 2.47095e-08 -14.3773 - NH 5.31191e-09 2.92583e-09 -27.3696 - NH2 1.31927e-09 7.75438e-10 -40.3619 - NH3 2.10679e-09 1.31623e-09 -53.3542 - NNH 8.71066e-10 9.27367e-10 -41.7469 - NO 0.00285875 0.0031468 -31.9148 - NO2 3.86799e-07 6.52795e-07 -49.4523 - N2O 9.11744e-08 1.47209e-07 -46.2921 - HNO 4.18466e-08 4.76103e-08 -44.9071 - CN 2.00149e-13 1.91031e-13 -35.9945 - HCN 2.9036e-11 2.87869e-11 -48.9868 - H2CN 7.81266e-18 8.03452e-18 -61.9791 - HCNN 1.97096e-21 2.96678e-21 -63.3641 - HCNO 1.31365e-16 2.07339e-16 -66.5243 - HOCN 1.09528e-12 1.72873e-12 -66.5243 - HNCO 3.22006e-10 5.08239e-10 -66.5243 - NCO 2.33885e-11 3.60505e-11 -53.532 - N2 0.703732 0.723196 -28.7546 + H2 0.00634887 0.000469531 -25.9845 + H 0.00120414 4.45261e-05 -12.9923 + O 0.000692919 0.00040668 -17.5375 + O2 0.00812669 0.00953926 -35.075 + OH 0.00534461 0.00333443 -30.5298 + H2O 0.177919 0.11758 -43.522 + HO2 7.12342e-07 8.625e-07 -48.0673 + H2O2 4.18996e-08 5.22812e-08 -61.0596 + C 1.66264e-16 7.3258e-17 -21.6172 + CH 1.67899e-17 8.01868e-18 -34.6094 + CH2 2.86985e-17 1.47673e-17 -47.6017 + CH2(S) 1.83746e-18 9.45495e-19 -47.6017 + CH3 1.0097e-16 5.56894e-17 -60.594 + CH4 2.84494e-17 1.67431e-17 -73.5862 + CO 0.0155284 0.0159558 -39.1547 + CO2 0.0782431 0.126318 -56.6922 + HCO 1.37909e-09 1.46804e-09 -52.1469 + CH2O 1.46215e-11 1.61053e-11 -65.1392 + CH2OH 4.20868e-17 4.79139e-17 -78.1315 + CH3O 7.04448e-19 8.01981e-19 -78.1315 + CH3OH 2.1532e-18 2.53094e-18 -91.1237 + C2H 1.6473e-23 1.51256e-23 -56.2266 + C2H2 1.98462e-21 1.89567e-21 -69.2188 + C2H3 1.32369e-26 1.31331e-26 -82.2111 + C2H4 7.65313e-27 7.87611e-27 -95.2034 + C2H5 7.31954e-32 7.80346e-32 -108.196 + C2H6 3.15103e-33 3.47587e-33 -121.188 + HCCO 1.07382e-19 1.61622e-19 -73.7641 + CH2CO 8.15513e-20 1.25759e-19 -86.7564 + HCCOH 9.75257e-23 1.50393e-22 -86.7564 + N 4.80886e-08 2.47095e-08 -14.3773 + NH 5.31196e-09 2.92589e-09 -27.3695 + NH2 1.3193e-09 7.75468e-10 -40.3618 + NH3 2.10686e-09 1.31629e-09 -53.3541 + NNH 8.71093e-10 9.27405e-10 -41.7468 + NO 0.00285875 0.00314675 -31.9148 + NO2 3.86805e-07 6.52793e-07 -49.4523 + N2O 9.11766e-08 1.47212e-07 -46.2921 + HNO 4.18474e-08 4.76107e-08 -44.9071 + CN 2.00153e-13 1.91035e-13 -35.9944 + HCN 2.90367e-11 2.87877e-11 -48.9867 + H2CN 7.81307e-18 8.03498e-18 -61.979 + HCNN 1.97109e-21 2.967e-21 -63.364 + HCNO 1.31371e-16 2.07347e-16 -66.5242 + HOCN 1.09532e-12 1.72878e-12 -66.5242 + HNCO 3.22019e-10 5.08253e-10 -66.5242 + NCO 2.33892e-11 3.6051e-11 -53.5319 + N2 0.703732 0.723203 -28.7546 AR 0 0 - C3H7 1.94374e-47 3.07243e-47 -155.798 - C3H8 7.88255e-49 1.27512e-48 -168.79 - CH2CHO 3.00614e-25 4.74696e-25 -99.7488 - CH3CHO 3.59111e-26 5.80346e-26 -112.741 + C3H7 1.94408e-47 3.07298e-47 -155.797 + C3H8 7.88404e-49 1.27537e-48 -168.79 + CH2CHO 3.0064e-25 4.7473e-25 -99.7486 + CH3CHO 3.59146e-26 5.80396e-26 -112.741 Reaction Forward ROP - 2 O + M <=> O2 + M 7.653257e-07 - H + O + M <=> OH + M 2.900959e-06 - H2 + O <=> H + OH 1.307090e-01 - HO2 + O <=> O2 + OH 3.724270e-05 - H2O2 + O <=> HO2 + OH 1.755112e-06 - CH + O <=> CO + H 2.501732e-15 - CH2 + O <=> H + HCO 6.001534e-15 - CH2(S) + O <=> CO + H2 7.204780e-17 - CH2(S) + O <=> H + HCO 7.204780e-17 - CH3 + O <=> CH2O + H 1.335519e-14 - CH4 + O <=> CH3 + OH 9.117330e-16 - CO + O (+M) <=> CO2 (+M) 4.402469e-05 - HCO + O <=> CO + OH 1.081514e-07 - HCO + O <=> CO2 + H 1.081514e-07 - CH2O + O <=> HCO + OH 6.352601e-10 - CH2OH + O <=> CH2O + OH 1.100142e-15 - CH3O + O <=> CH2O + OH 1.841410e-17 - CH3OH + O <=> CH2OH + OH 2.062838e-16 - CH3OH + O <=> CH3O + OH 4.372848e-17 - C2H + O <=> CH + CO 2.153032e-21 - C2H2 + O <=> H + HCCO 1.932889e-19 - C2H2 + O <=> C2H + OH 4.650246e-21 - C2H2 + O <=> CH2 + CO 9.936484e-20 - C2H3 + O <=> CH2CO + H 1.038008e-24 - C2H4 + O <=> CH3 + HCO 2.820643e-25 - C2H5 + O <=> CH2O + CH3 4.285598e-30 - C2H6 + O <=> C2H5 + OH 4.443533e-31 - HCCO + O <=> 2 CO + H 2.806963e-17 - CH2CO + O <=> HCCO + OH 3.101890e-19 - CH2CO + O <=> CH2 + CO2 2.694682e-19 - CO + O2 <=> CO2 + O 1.185568e-05 - CH2O + O2 <=> HCO + HO2 2.924228e-12 - H + O2 + M <=> HO2 + M 4.077475e-05 - H + 2 O2 <=> HO2 + O2 9.266647e-07 - H + H2O + O2 <=> H2O + HO2 4.307560e-04 - H + N2 + O2 <=> HO2 + N2 1.003048e-04 + 2 O + M <=> O2 + M 7.654093e-07 + H + O + M <=> OH + M 2.901271e-06 + H2 + O <=> H + OH 1.307186e-01 + HO2 + O <=> O2 + OH 3.724607e-05 + H2O2 + O <=> HO2 + OH 1.755301e-06 + CH + O <=> CO + H 2.501982e-15 + CH2 + O <=> H + HCO 6.002206e-15 + CH2(S) + O <=> CO + H2 7.205597e-17 + CH2(S) + O <=> H + HCO 7.205597e-17 + CH3 + O <=> CH2O + H 1.335683e-14 + CH4 + O <=> CH3 + OH 9.118583e-16 + CO + O (+M) <=> CO2 (+M) 4.402985e-05 + HCO + O <=> CO + OH 1.081620e-07 + HCO + O <=> CO2 + H 1.081620e-07 + CH2O + O <=> HCO + OH 6.353321e-10 + CH2OH + O <=> CH2O + OH 1.100293e-15 + CH3O + O <=> CH2O + OH 1.841665e-17 + CH3OH + O <=> CH2OH + OH 2.063152e-16 + CH3OH + O <=> CH3O + OH 4.373516e-17 + C2H + O <=> CH + CO 2.153303e-21 + C2H2 + O <=> H + HCCO 1.933150e-19 + C2H2 + O <=> C2H + OH 4.650887e-21 + C2H2 + O <=> CH2 + CO 9.937823e-20 + C2H3 + O <=> CH2CO + H 1.038169e-24 + C2H4 + O <=> CH3 + HCO 2.821116e-25 + C2H5 + O <=> CH2O + CH3 4.286409e-30 + C2H6 + O <=> C2H5 + OH 4.444442e-31 + HCCO + O <=> 2 CO + H 2.807330e-17 + CH2CO + O <=> HCCO + OH 3.102337e-19 + CH2CO + O <=> CH2 + CO2 2.695066e-19 + CO + O2 <=> CO2 + O 1.185678e-05 + CH2O + O2 <=> HCO + HO2 2.924612e-12 + H + O2 + M <=> HO2 + M 4.077955e-05 + H + 2 O2 <=> HO2 + O2 9.267647e-07 + H + H2O + O2 <=> H2O + HO2 4.308072e-04 + H + N2 + O2 <=> HO2 + N2 1.003166e-04 AR + H + O2 <=> AR + HO2 0.000000e+00 - H + O2 <=> O + OH 9.565855e-02 - 2 H + M <=> H2 + M 3.751700e-06 - 2 H + H2 <=> 2 H2 6.185240e-08 - 2 H + H2O <=> H2 + H2O 8.033108e-06 - CO2 + 2 H <=> CO2 + H2 1.048162e-07 - H + OH + M <=> H2O + M 3.495649e-04 - H + HO2 <=> H2O + O 1.092908e-05 - H + HO2 <=> H2 + O2 1.120805e-04 - H + HO2 <=> 2 OH 2.332596e-04 - H + H2O2 <=> H2 + HO2 2.870070e-06 - H + H2O2 <=> H2O + OH 7.995094e-07 - CH + H <=> C + H2 1.258474e-14 - CH2 + H (+M) <=> CH3 (+M) 2.062985e-17 - CH2(S) + H <=> CH + H2 2.504061e-16 - CH3 + H (+M) <=> CH4 (+M) 3.156062e-16 - CH4 + H <=> CH3 + H2 1.495542e-15 - H + HCO (+M) <=> CH2O (+M) 1.316362e-10 - H + HCO <=> CO + H2 4.598341e-07 - CH2O + H (+M) <=> CH2OH (+M) 4.608352e-13 - CH2O + H (+M) <=> CH3O (+M) 1.436671e-14 - CH2O + H <=> H2 + HCO 3.999572e-09 - CH2OH + H (+M) <=> CH3OH (+M) 3.184687e-18 - CH2OH + H <=> CH2O + H2 3.823606e-15 - CH2OH + H <=> CH3 + OH 4.859015e-15 - CH2OH + H <=> CH2(S) + H2O 2.720828e-15 - CH3O + H (+M) <=> CH3OH (+M) 3.693492e-20 - CH3O + H <=> CH2OH + H 2.153915e-17 - CH3O + H <=> CH2O + H2 6.399924e-17 - CH3O + H <=> CH3 + OH 2.252539e-16 - CH3O + H <=> CH2(S) + H2O 1.116651e-16 - CH3OH + H <=> CH2OH + H2 4.818660e-16 - CH3OH + H <=> CH3O + H2 1.190492e-16 - C2H + H (+M) <=> C2H2 (+M) 3.080850e-23 - C2H2 + H (+M) <=> C2H3 (+M) 1.053742e-22 - C2H3 + H (+M) <=> C2H4 (+M) 1.653736e-26 - C2H3 + H <=> C2H2 + H2 1.803827e-24 - C2H4 + H (+M) <=> C2H5 (+M) 4.671649e-28 - C2H4 + H <=> C2H3 + H2 6.050558e-25 - C2H5 + H (+M) <=> C2H6 (+M) 1.197207e-31 - C2H5 + H <=> C2H4 + H2 6.649480e-31 - C2H6 + H <=> C2H5 + H2 5.447699e-31 - H + HCCO <=> CH2(S) + CO 4.877878e-17 - CH2CO + H <=> H2 + HCCO 2.695198e-18 - CH2CO + H <=> CH3 + CO 1.832754e-18 - H + HCCOH <=> CH2CO + H 4.430075e-21 - CO + H2 (+M) <=> CH2O (+M) 2.668780e-11 - H2 + OH <=> H + H2O 1.246749e+00 - 2 OH (+M) <=> H2O2 (+M) 1.009041e-03 - 2 OH <=> H2O + O 5.937126e-01 - HO2 + OH <=> H2O + O2 2.349239e-04 - H2O2 + OH <=> H2O + HO2 1.524421e-06 - H2O2 + OH <=> H2O + HO2 1.201709e-03 - C + OH <=> CO + H 1.676187e-13 - CH + OH <=> H + HCO 1.015585e-14 - CH2 + OH <=> CH2O + H 1.157261e-14 - CH2 + OH <=> CH + H2O 1.384427e-14 - CH2(S) + OH <=> CH2O + H 1.111424e-15 - CH3 + OH (+M) <=> CH3OH (+M) 2.280339e-16 - CH3 + OH <=> CH2 + H2O 6.332018e-15 - CH3 + OH <=> CH2(S) + H2O 3.316962e-14 - CH4 + OH <=> CH3 + H2O 5.544959e-15 - CO + OH <=> CO2 + H 1.748831e-01 - HCO + OH <=> CO + H2O 1.390305e-06 - CH2O + OH <=> H2O + HCO 9.311672e-09 - CH2OH + OH <=> CH2O + H2O 4.242755e-15 - CH3O + OH <=> CH2O + H2O 7.101494e-17 - CH3OH + OH <=> CH2OH + H2O 3.338664e-16 - CH3OH + OH <=> CH3O + H2O 8.311851e-16 - C2H + OH <=> H + HCCO 6.642624e-21 - C2H2 + OH <=> CH2CO + H 9.652498e-21 - C2H2 + OH <=> H + HCCOH 3.370445e-20 - C2H2 + OH <=> C2H + H2O 2.016564e-19 - C2H2 + OH <=> CH3 + CO 5.954459e-22 - C2H3 + OH <=> C2H2 + H2O 1.334377e-24 - C2H4 + OH <=> C2H3 + H2O 1.326691e-24 - C2H6 + OH <=> C2H5 + H2O 1.990720e-30 - CH2CO + OH <=> H2O + HCCO 7.616318e-18 - 2 HO2 <=> H2O2 + O2 3.685593e-10 - 2 HO2 <=> H2O2 + O2 4.462691e-08 - CH2 + HO2 <=> CH2O + OH 1.542394e-18 - CH3 + HO2 <=> CH4 + O2 2.713267e-19 - CH3 + HO2 <=> CH3O + OH 1.025615e-17 - CO + HO2 <=> CO2 + OH 2.123656e-05 - CH2O + HO2 <=> H2O2 + HCO 5.327635e-14 - C + O2 <=> CO + O 2.573399e-13 - C + CH2 <=> C2H + H 9.000103e-28 - C + CH3 <=> C2H2 + H 3.166466e-27 - CH + O2 <=> HCO + O 3.453947e-14 - CH + H2 <=> CH2 + H 2.052934e-14 - CH + H2O <=> CH2O + H 7.718548e-14 - CH + CH2 <=> C2H2 + H 7.270764e-29 - CH + CH3 <=> C2H3 + H 1.918530e-28 - CH + CH4 <=> C2H4 + H 1.081123e-28 - CH + CO (+M) <=> HCCO (+M) 1.700875e-17 - CH + CO2 <=> CO + HCO 2.096186e-14 - CH + CH2O <=> CH2CO + H 9.918205e-23 - CH + HCCO <=> C2H2 + CO 3.400591e-31 - CH2 + O2 => CO + H + OH 3.064873e-15 - CH2 + H2 <=> CH3 + H 2.626173e-16 - 2 CH2 <=> C2H2 + H2 2.796724e-28 - CH2 + CH3 <=> C2H4 + H 4.372338e-28 - CH2 + CH4 <=> 2 CH3 4.506230e-30 - CH2 + CO (+M) <=> CH2CO (+M) 1.874088e-17 - CH2 + HCCO <=> C2H3 + CO 3.487483e-31 - CH2(S) + N2 <=> CH2 + N2 6.332193e-14 + H + O2 <=> O + OH 9.566542e-02 + 2 H + M <=> H2 + M 3.752098e-06 + 2 H + H2 <=> 2 H2 6.185839e-08 + 2 H + H2O <=> H2 + H2O 8.033966e-06 + CO2 + 2 H <=> CO2 + H2 1.048274e-07 + H + OH + M <=> H2O + M 3.496064e-04 + H + HO2 <=> H2O + O 1.093006e-05 + H + HO2 <=> H2 + O2 1.120905e-04 + H + HO2 <=> 2 OH 2.332805e-04 + H + H2O2 <=> H2 + HO2 2.870377e-06 + H + H2O2 <=> H2O + OH 7.995932e-07 + CH + H <=> C + H2 1.258598e-14 + CH2 + H (+M) <=> CH3 (+M) 2.063311e-17 + CH2(S) + H <=> CH + H2 2.504342e-16 + CH3 + H (+M) <=> CH4 (+M) 3.156585e-16 + CH4 + H <=> CH3 + H2 1.495747e-15 + H + HCO (+M) <=> CH2O (+M) 1.316552e-10 + H + HCO <=> CO + H2 4.598787e-07 + CH2O + H (+M) <=> CH2OH (+M) 4.609072e-13 + CH2O + H (+M) <=> CH3O (+M) 1.436898e-14 + CH2O + H <=> H2 + HCO 4.000026e-09 + CH2OH + H (+M) <=> CH3OH (+M) 3.185269e-18 + CH2OH + H <=> CH2O + H2 3.824124e-15 + CH2OH + H <=> CH3 + OH 4.859676e-15 + CH2OH + H <=> CH2(S) + H2O 2.721197e-15 + CH3O + H (+M) <=> CH3OH (+M) 3.694171e-20 + CH3O + H <=> CH2OH + H 2.154213e-17 + CH3O + H <=> CH2O + H2 6.400800e-17 + CH3O + H <=> CH3 + OH 2.252849e-16 + CH3O + H <=> CH2(S) + H2O 1.116804e-16 + CH3OH + H <=> CH2OH + H2 4.819389e-16 + CH3OH + H <=> CH3O + H2 1.190672e-16 + C2H + H (+M) <=> C2H2 (+M) 3.081347e-23 + C2H2 + H (+M) <=> C2H3 (+M) 1.053924e-22 + C2H3 + H (+M) <=> C2H4 (+M) 1.654065e-26 + C2H3 + H <=> C2H2 + H2 1.804106e-24 + C2H4 + H (+M) <=> C2H5 (+M) 4.672616e-28 + C2H4 + H <=> C2H3 + H2 6.051586e-25 + C2H5 + H (+M) <=> C2H6 (+M) 1.197484e-31 + C2H5 + H <=> C2H4 + H2 6.650730e-31 + C2H6 + H <=> C2H5 + H2 5.448809e-31 + H + HCCO <=> CH2(S) + CO 4.878510e-17 + CH2CO + H <=> H2 + HCCO 2.695583e-18 + CH2CO + H <=> CH3 + CO 1.833014e-18 + H + HCCOH <=> CH2CO + H 4.430724e-21 + CO + H2 (+M) <=> CH2O (+M) 2.669156e-11 + H2 + OH <=> H + H2O 1.246853e+00 + 2 OH (+M) <=> H2O2 (+M) 1.009170e-03 + 2 OH <=> H2O + O 5.937628e-01 + HO2 + OH <=> H2O + O2 2.349480e-04 + H2O2 + OH <=> H2O + HO2 1.524600e-06 + H2O2 + OH <=> H2O + HO2 1.201858e-03 + C + OH <=> CO + H 1.676348e-13 + CH + OH <=> H + HCO 1.015698e-14 + CH2 + OH <=> CH2O + H 1.157404e-14 + CH2 + OH <=> CH + H2O 1.384602e-14 + CH2(S) + OH <=> CH2O + H 1.111563e-15 + CH3 + OH (+M) <=> CH3OH (+M) 2.280743e-16 + CH3 + OH <=> CH2 + H2O 6.332884e-15 + CH3 + OH <=> CH2(S) + H2O 3.317405e-14 + CH4 + OH <=> CH3 + H2O 5.545780e-15 + CO + OH <=> CO2 + H 1.748979e-01 + HCO + OH <=> CO + H2O 1.390458e-06 + CH2O + OH <=> H2O + HCO 9.312839e-09 + CH2OH + OH <=> CH2O + H2O 4.243386e-15 + CH3O + OH <=> CH2O + H2O 7.102558e-17 + CH3OH + OH <=> CH2OH + H2O 3.339208e-16 + CH3OH + OH <=> CH3O + H2O 8.313209e-16 + C2H + OH <=> H + HCCO 6.643537e-21 + C2H2 + OH <=> CH2CO + H 9.653927e-21 + C2H2 + OH <=> H + HCCOH 3.370948e-20 + C2H2 + OH <=> C2H + H2O 2.016864e-19 + C2H2 + OH <=> CH3 + CO 5.955337e-22 + C2H3 + OH <=> C2H2 + H2O 1.334600e-24 + C2H4 + OH <=> C2H3 + H2O 1.326930e-24 + C2H6 + OH <=> C2H5 + H2O 1.991149e-30 + CH2CO + OH <=> H2O + HCCO 7.617494e-18 + 2 HO2 <=> H2O2 + O2 3.686041e-10 + 2 HO2 <=> H2O2 + O2 4.463246e-08 + CH2 + HO2 <=> CH2O + OH 1.542614e-18 + CH3 + HO2 <=> CH4 + O2 2.713684e-19 + CH3 + HO2 <=> CH3O + OH 1.025773e-17 + CO + HO2 <=> CO2 + OH 2.123886e-05 + CH2O + HO2 <=> H2O2 + HCO 5.328424e-14 + C + O2 <=> CO + O 2.573643e-13 + C + CH2 <=> C2H + H 9.001332e-28 + C + CH3 <=> C2H2 + H 3.166932e-27 + CH + O2 <=> HCO + O 3.454328e-14 + CH + H2 <=> CH2 + H 2.053161e-14 + CH + H2O <=> CH2O + H 7.719478e-14 + CH + CH2 <=> C2H2 + H 7.271870e-29 + CH + CH3 <=> C2H3 + H 1.918843e-28 + CH + CH4 <=> C2H4 + H 1.081312e-28 + CH + CO (+M) <=> HCCO (+M) 1.701143e-17 + CH + CO2 <=> CO + HCO 2.096448e-14 + CH + CH2O <=> CH2CO + H 9.919720e-23 + CH + HCCO <=> C2H2 + CO 3.401173e-31 + CH2 + O2 => CO + H + OH 3.065249e-15 + CH2 + H2 <=> CH3 + H 2.626502e-16 + 2 CH2 <=> C2H2 + H2 2.797190e-28 + CH2 + CH3 <=> C2H4 + H 4.373103e-28 + CH2 + CH4 <=> 2 CH3 4.507087e-30 + CH2 + CO (+M) <=> CH2CO (+M) 1.874401e-17 + CH2 + HCCO <=> C2H3 + CO 3.488121e-31 + CH2(S) + N2 <=> CH2 + N2 6.333040e-14 AR + CH2(S) <=> AR + CH2 0.000000e+00 - CH2(S) + O2 <=> CO + H + OH 1.577302e-15 - CH2(S) + O2 <=> CO + H2O 6.759864e-16 - CH2(S) + H2 <=> CH3 + H 3.080613e-15 - CH2(S) + H2O (+M) <=> CH3OH (+M) 1.506206e-16 - CH2(S) + H2O <=> CH2 + H2O 3.699837e-14 - CH2(S) + CH3 <=> C2H4 + H 9.634647e-30 - CH2(S) + CH4 <=> 2 CH3 3.619522e-30 - CH2(S) + CO <=> CH2 + CO 9.687498e-16 - CH2(S) + CO2 <=> CH2 + CO2 3.796485e-15 - CH2(S) + CO2 <=> CH2O + CO 7.592970e-15 - C2H6 + CH2(S) <=> C2H5 + CH3 9.973520e-46 - CH3 + O2 <=> CH3O + O 7.125401e-17 - CH3 + O2 <=> CH2O + OH 5.353244e-17 - CH3 + H2O2 <=> CH4 + HO2 1.779032e-20 - 2 CH3 (+M) <=> C2H6 (+M) 9.447116e-30 - 2 CH3 <=> C2H5 + H 4.393990e-29 - CH3 + HCO <=> CH4 + CO 1.390946e-20 - CH2O + CH3 <=> CH4 + HCO 9.605743e-24 - CH3 + CH3OH <=> CH2OH + CH4 2.141211e-31 - CH3 + CH3OH <=> CH3O + CH4 7.137371e-32 - C2H4 + CH3 <=> C2H3 + CH4 3.145362e-40 - C2H6 + CH3 <=> C2H5 + CH4 3.551824e-46 - H2O + HCO <=> CO + H + H2O 1.106203e-05 - HCO + M <=> CO + H + M 7.087880e-06 - HCO + O2 <=> CO + HO2 5.164225e-07 - CH2OH + O2 <=> CH2O + HO2 1.869711e-14 - CH3O + O2 <=> CH2O + HO2 3.681890e-16 - C2H + O2 <=> CO + HCO 6.057725e-21 - C2H + H2 <=> C2H2 + H 1.348224e-20 - C2H3 + O2 <=> CH2O + HCO 3.534841e-25 - C2H4 (+M) <=> C2H2 + H2 (+M) 1.105432e-25 - C2H5 + O2 <=> C2H4 + HO2 7.409647e-31 - HCCO + O2 <=> 2 CO + OH 8.575374e-18 - 2 HCCO <=> C2H2 + 2 CO 4.349659e-34 - N + NO <=> N2 + O 1.285509e-05 - N + O2 <=> NO + O 5.788241e-06 - N + OH <=> H + NO 2.969304e-05 - N2O + O <=> N2 + O2 2.467123e-08 - N2O + O <=> 2 NO 2.613529e-08 - H + N2O <=> N2 + OH 1.695661e-06 - N2O + OH <=> HO2 + N2 2.300286e-08 - N2O (+M) <=> N2 + O (+M) 5.007254e-07 - HO2 + NO <=> NO2 + OH 1.819725e-05 - NO + O + M <=> NO2 + M 6.356668e-05 - NO2 + O <=> NO + O2 4.178207e-06 - H + NO2 <=> NO + OH 2.126722e-04 - NH + O <=> H + NO 5.554410e-07 - H + NH <=> H2 + N 7.131676e-07 - NH + OH <=> H + HNO 2.142087e-06 - NH + OH <=> H2O + N 2.063762e-06 - NH + O2 <=> HNO + O 6.840113e-08 - NH + O2 <=> NO + OH 1.942360e-08 - N + NH <=> H + N2 1.445516e-11 - H2O + NH <=> H2 + HNO 2.534562e-06 - NH + NO <=> N2 + OH 2.132807e-07 - NH + NO <=> H + N2O 6.705376e-07 - NH2 + O <=> NH + OH 1.034619e-08 - NH2 + O <=> H + HNO 1.345005e-07 - H + NH2 <=> H2 + NH 9.949122e-08 - NH2 + OH <=> H2O + NH 2.552953e-07 - NNH <=> H + N2 5.583201e-04 - NNH + M <=> H + N2 + M 1.100127e-04 - NNH + O2 <=> HO2 + N2 1.335290e-07 - NNH + O <=> N2 + OH 5.692702e-08 - NNH + O <=> NH + NO 1.593957e-07 - H + NNH <=> H2 + N2 1.978530e-07 - NNH + OH <=> H2O + N2 3.512672e-07 - CH3 + NNH <=> CH4 + N2 8.294684e-21 - H + NO + M <=> HNO + M 7.772317e-05 - HNO + O <=> NO + OH 2.734812e-06 - H + HNO <=> H2 + NO 3.584732e-05 - HNO + OH <=> H2O + NO 2.800820e-05 - HNO + O2 <=> HO2 + NO 5.596547e-07 - CN + O <=> CO + N 4.028756e-11 - CN + OH <=> H + NCO 1.614245e-10 - CN + H2O <=> HCN + OH 1.781157e-10 - CN + O2 <=> NCO + O 4.189061e-11 - CN + H2 <=> H + HCN 1.121400e-10 - NCO + O <=> CO + NO 1.436806e-09 - H + NCO <=> CO + NH 5.737443e-09 - NCO + OH <=> CO + H + NO 1.178961e-09 - N + NCO <=> CO + N2 8.486215e-14 - NCO + O2 <=> CO2 + NO 1.158315e-11 - NCO + M <=> CO + N + M 1.197865e-10 - NCO + NO <=> CO + N2O 3.605473e-10 - NCO + NO <=> CO2 + N2 1.812112e-10 - HCN + M <=> CN + H + M 1.415828e-14 - HCN + O <=> H + NCO 2.698186e-10 - HCN + O <=> CO + NH 6.738819e-11 - HCN + O <=> CN + OH 8.598738e-11 - HCN + OH <=> H + HOCN 1.409855e-10 - HCN + OH <=> H + HNCO 1.754396e-11 - HCN + OH <=> CO + NH2 3.378250e-12 - H + HCN (+M) <=> H2CN (+M) 2.319872e-13 - H2CN + N <=> CH2 + N2 7.722823e-20 - C + N2 <=> CN + N 4.253412e-16 - CH + N2 <=> HCN + N 9.085376e-16 - CH + N2 (+M) <=> HCNN (+M) 5.016635e-17 - CH2 + N2 <=> HCN + NH 1.376174e-20 - CH2(S) + N2 <=> HCN + NH 7.705005e-23 - C + NO <=> CN + O 3.406927e-14 - C + NO <=> CO + N 5.200046e-14 - CH + NO <=> HCN + O 7.423960e-15 - CH + NO <=> H + NCO 2.933370e-15 - CH + NO <=> HCO + N 4.454376e-15 - CH2 + NO <=> H + HNCO 1.852394e-15 - CH2 + NO <=> HCN + OH 3.826777e-16 - CH2 + NO <=> H + HCNO 6.525366e-16 - CH2(S) + NO <=> H + HNCO 1.186016e-16 - CH2(S) + NO <=> HCN + OH 2.450137e-17 - CH2(S) + NO <=> H + HCNO 4.177938e-17 - CH3 + NO <=> H2O + HCN 1.013167e-16 - CH3 + NO <=> H2CN + OH 5.769099e-18 - HCNN + O <=> CO + H + N2 1.133515e-19 - HCNN + O <=> HCN + NO 1.030468e-20 - HCNN + O2 <=> HCO + N2 + O 7.251252e-19 - HCNN + OH <=> H + HCO + N2 4.768863e-19 - H + HCNN <=> CH2 + N2 8.953622e-19 - HNCO + O <=> CO2 + NH 5.104886e-10 - HNCO + O <=> CO + HNO 5.121263e-13 - HNCO + O <=> NCO + OH 1.201238e-09 - H + HNCO <=> CO + NH2 5.800864e-09 - H + HNCO <=> H2 + NCO 1.242567e-09 - HNCO + OH <=> H2O + NCO 8.590455e-09 - HNCO + OH <=> CO2 + NH2 8.590455e-10 - HNCO + M <=> CO + NH + M 3.877403e-11 - H + HCNO <=> H + HNCO 3.229258e-15 - H + HCNO <=> HCN + OH 3.827405e-16 - H + HCNO <=> CO + NH2 1.636650e-16 - H + HOCN <=> H + HNCO 2.681043e-10 - HCCO + NO <=> CO + HCNO 1.042234e-17 - CH3 + N <=> H + H2CN 9.742803e-19 - CH3 + N <=> H2 + HCN 2.179969e-19 - H + NH3 <=> H2 + NH2 4.400425e-08 - NH3 + OH <=> H2O + NH2 3.459241e-07 - NH3 + O <=> NH2 + OH 3.010419e-08 - CO2 + NH <=> CO + HNO 4.940560e-07 - CN + NO2 <=> NCO + NO 5.277473e-15 - NCO + NO2 <=> CO2 + N2O 1.314551e-13 - CO2 + N <=> CO + NO 2.797934e-06 - CH3 + O => CO + H + H2 8.894663e-15 - C2H4 + O <=> CH2CHO + H 1.511864e-25 - C2H5 + O <=> CH3CHO + H 2.096882e-29 - HO2 + OH <=> H2O + O2 1.103654e-03 - CH3 + OH => CH2O + H2 1.136016e-15 - CH + H2 (+M) <=> CH3 (+M) 2.190815e-17 - CH2 + O2 => CO2 + 2 H 3.555253e-15 - CH2 + O2 <=> CH2O + O 1.471139e-15 - 2 CH2 => C2H2 + 2 H 4.400368e-29 - CH2(S) + H2O => CH2O + H2 7.122711e-16 - C2H3 + O2 <=> CH2CHO + O 1.125526e-24 - C2H3 + O2 <=> C2H2 + HO2 1.316986e-25 - CH3CHO + O <=> CH2CHO + OH 3.546361e-25 - CH3CHO + O => CH3 + CO + OH 3.546361e-25 - CH3CHO + O2 => CH3 + CO + HO2 2.653201e-27 - CH3CHO + H <=> CH2CHO + H2 1.329468e-24 - CH3CHO + H => CH3 + CO + H2 1.329468e-24 - CH3CHO + OH => CH3 + CO + H2O 5.881815e-24 - CH3CHO + HO2 => CH3 + CO + H2O2 1.642539e-29 - CH3 + CH3CHO => CH3 + CH4 + CO 6.718731e-39 - CH2CO + H (+M) <=> CH2CHO (+M) 1.464360e-20 - CH2CHO + O => CH2 + CO2 + H 1.178766e-22 - CH2CHO + O2 => CH2O + CO + OH 1.668177e-25 - CH2CHO + O2 => 2 HCO + OH 2.165865e-25 - CH2CHO + H <=> CH3 + HCO 3.004368e-23 - CH2CHO + H <=> CH2CO + H2 1.502184e-23 - CH2CHO + OH <=> CH2CO + H2O 7.273553e-23 - CH2CHO + OH <=> CH2OH + HCO 1.824449e-22 - C2H5 + CH3 (+M) <=> C3H8 (+M) 2.274319e-45 - C3H8 + O <=> C3H7 + OH 1.282095e-46 - C3H8 + H <=> C3H7 + H2 2.512187e-46 - C3H8 + OH <=> C3H7 + H2O 3.792382e-46 - C3H7 + H2O2 <=> C3H8 + HO2 8.669748e-52 - C3H8 + CH3 <=> C3H7 + CH4 6.339326e-62 - C2H4 + CH3 (+M) <=> C3H7 (+M) 8.418320e-44 - C3H7 + O <=> C2H5 + CH2O 4.898269e-45 - C3H7 + H (+M) <=> C3H8 (+M) 6.877373e-49 - C3H7 + H <=> C2H5 + CH3 5.393049e-45 - C3H7 + OH <=> C2H5 + CH2OH 9.445213e-45 - C3H7 + HO2 <=> C3H8 + O2 1.174180e-50 - C3H7 + HO2 => C2H5 + CH2O + OH 1.258855e-48 - C3H7 + CH3 <=> 2 C2H5 1.235879e-59 + CH2(S) + O2 <=> CO + H + OH 1.577497e-15 + CH2(S) + O2 <=> CO + H2O 6.760701e-16 + CH2(S) + H2 <=> CH3 + H 3.080994e-15 + CH2(S) + H2O (+M) <=> CH3OH (+M) 1.506473e-16 + CH2(S) + H2O <=> CH2 + H2O 3.700333e-14 + CH2(S) + CH3 <=> C2H4 + H 9.636346e-30 + CH2(S) + CH4 <=> 2 CH3 3.620203e-30 + CH2(S) + CO <=> CH2 + CO 9.688715e-16 + CH2(S) + CO2 <=> CH2 + CO2 3.796999e-15 + CH2(S) + CO2 <=> CH2O + CO 7.593997e-15 + C2H6 + CH2(S) <=> C2H5 + CH3 9.976067e-46 + CH3 + O2 <=> CH3O + O 7.126395e-17 + CH3 + O2 <=> CH2O + OH 5.353979e-17 + CH3 + H2O2 <=> CH4 + HO2 1.779337e-20 + 2 CH3 (+M) <=> C2H6 (+M) 9.449127e-30 + 2 CH3 <=> C2H5 + H 4.394817e-29 + CH3 + HCO <=> CH4 + CO 1.391170e-20 + CH2O + CH3 <=> CH4 + HCO 9.607465e-24 + CH3 + CH3OH <=> CH2OH + CH4 2.141674e-31 + CH3 + CH3OH <=> CH3O + CH4 7.138914e-32 + C2H4 + CH3 <=> C2H3 + CH4 3.146094e-40 + C2H6 + CH3 <=> C2H5 + CH4 3.552777e-46 + H2O + HCO <=> CO + H + H2O 1.106338e-05 + HCO + M <=> CO + H + M 7.088738e-06 + HCO + O2 <=> CO + HO2 5.164787e-07 + CH2OH + O2 <=> CH2O + HO2 1.869986e-14 + CH3O + O2 <=> CH2O + HO2 3.682457e-16 + C2H + O2 <=> CO + HCO 6.058548e-21 + C2H + H2 <=> C2H2 + H 1.348408e-20 + C2H3 + O2 <=> CH2O + HCO 3.535425e-25 + C2H4 (+M) <=> C2H2 + H2 (+M) 1.105633e-25 + C2H5 + O2 <=> C2H4 + HO2 7.411133e-31 + HCCO + O2 <=> 2 CO + OH 8.576585e-18 + 2 HCCO <=> C2H2 + 2 CO 4.350537e-34 + N + NO <=> N2 + O 1.285627e-05 + N + O2 <=> NO + O 5.788738e-06 + N + OH <=> H + NO 2.969557e-05 + N2O + O <=> N2 + O2 2.467385e-08 + N2O + O <=> 2 NO 2.613813e-08 + H + N2O <=> N2 + OH 1.695842e-06 + N2O + OH <=> HO2 + N2 2.300563e-08 + N2O (+M) <=> N2 + O (+M) 5.007931e-07 + HO2 + NO <=> NO2 + OH 1.819924e-05 + NO + O + M <=> NO2 + M 6.357480e-05 + NO2 + O <=> NO + O2 4.178612e-06 + H + NO2 <=> NO + OH 2.126926e-04 + NH + O <=> H + NO 5.554903e-07 + H + NH <=> H2 + N 7.132302e-07 + NH + OH <=> H + HNO 2.142302e-06 + NH + OH <=> H2O + N 2.063972e-06 + NH + O2 <=> HNO + O 6.840813e-08 + NH + O2 <=> NO + OH 1.942555e-08 + N + NH <=> H + N2 1.445664e-11 + H2O + NH <=> H2 + HNO 2.534847e-06 + NH + NO <=> N2 + OH 2.133036e-07 + NH + NO <=> H + N2O 6.706097e-07 + NH2 + O <=> NH + OH 1.034726e-08 + NH2 + O <=> H + HNO 1.345143e-07 + H + NH2 <=> H2 + NH 9.950139e-08 + NH2 + OH <=> H2O + NH 2.553248e-07 + NNH <=> H + N2 5.583649e-04 + NNH + M <=> H + N2 + M 1.100272e-04 + NNH + O2 <=> HO2 + N2 1.335451e-07 + NNH + O <=> N2 + OH 5.693328e-08 + NNH + O <=> NH + NO 1.594132e-07 + H + NNH <=> H2 + N2 1.978746e-07 + NNH + OH <=> H2O + N2 3.513100e-07 + CH3 + NNH <=> CH4 + N2 8.296121e-21 + H + NO + M <=> HNO + M 7.773301e-05 + HNO + O <=> NO + OH 2.735084e-06 + H + HNO <=> H2 + NO 3.585087e-05 + HNO + OH <=> H2O + NO 2.801136e-05 + HNO + O2 <=> HO2 + NO 5.597178e-07 + CN + O <=> CO + N 4.029153e-11 + CN + OH <=> H + NCO 1.614423e-10 + CN + H2O <=> HCN + OH 1.781373e-10 + CN + O2 <=> NCO + O 4.189516e-11 + CN + H2 <=> H + HCN 1.121525e-10 + NCO + O <=> CO + NO 1.436960e-09 + H + NCO <=> CO + NH 5.738051e-09 + NCO + OH <=> CO + H + NO 1.179101e-09 + N + NCO <=> CO + N2 8.487242e-14 + NCO + O2 <=> CO2 + NO 1.158456e-11 + NCO + M <=> CO + N + M 1.198032e-10 + NCO + NO <=> CO + N2O 3.605924e-10 + NCO + NO <=> CO2 + N2 1.812338e-10 + HCN + M <=> CN + H + M 1.416042e-14 + HCN + O <=> H + NCO 2.698483e-10 + HCN + O <=> CO + NH 6.739561e-11 + HCN + O <=> CN + OH 8.599717e-11 + HCN + OH <=> H + HOCN 1.410029e-10 + HCN + OH <=> H + HNCO 1.754610e-11 + HCN + OH <=> CO + NH2 3.378665e-12 + H + HCN (+M) <=> H2CN (+M) 2.320228e-13 + H2CN + N <=> CH2 + N2 7.723948e-20 + C + N2 <=> CN + N 4.253898e-16 + CH + N2 <=> HCN + N 9.086512e-16 + CH + N2 (+M) <=> HCNN (+M) 5.017472e-17 + CH2 + N2 <=> HCN + NH 1.376378e-20 + CH2(S) + N2 <=> HCN + NH 7.706141e-23 + C + NO <=> CN + O 3.407278e-14 + C + NO <=> CO + N 5.200583e-14 + CH + NO <=> HCN + O 7.424842e-15 + CH + NO <=> H + NCO 2.933718e-15 + CH + NO <=> HCO + N 4.454905e-15 + CH2 + NO <=> H + HNCO 1.852635e-15 + CH2 + NO <=> HCN + OH 3.827277e-16 + CH2 + NO <=> H + HCNO 6.526219e-16 + CH2(S) + NO <=> H + HNCO 1.186172e-16 + CH2(S) + NO <=> HCN + OH 2.450460e-17 + CH2(S) + NO <=> H + HCNO 4.178490e-17 + CH3 + NO <=> H2O + HCN 1.013317e-16 + CH3 + NO <=> H2CN + OH 5.769943e-18 + HCNN + O <=> CO + H + N2 1.133680e-19 + HCNN + O <=> HCN + NO 1.030618e-20 + HCNN + O2 <=> HCO + N2 + O 7.252384e-19 + HCNN + OH <=> H + HCO + N2 4.769614e-19 + H + HCNN <=> CH2 + N2 8.954916e-19 + HNCO + O <=> CO2 + NH 5.105502e-10 + HNCO + O <=> CO + HNO 5.121920e-13 + HNCO + O <=> NCO + OH 1.201384e-09 + H + HNCO <=> CO + NH2 5.801553e-09 + H + HNCO <=> H2 + NCO 1.242718e-09 + HNCO + OH <=> H2O + NCO 8.591584e-09 + HNCO + OH <=> CO2 + NH2 8.591584e-10 + HNCO + M <=> CO + NH + M 3.878009e-11 + H + HCNO <=> H + HNCO 3.229672e-15 + H + HCNO <=> HCN + OH 3.827897e-16 + H + HCNO <=> CO + NH2 1.636859e-16 + H + HOCN <=> H + HNCO 2.681372e-10 + HCCO + NO <=> CO + HCNO 1.042390e-17 + CH3 + N <=> H + H2CN 9.744130e-19 + CH3 + N <=> H2 + HCN 2.180266e-19 + H + NH3 <=> H2 + NH2 4.400937e-08 + NH3 + OH <=> H2O + NH2 3.459680e-07 + NH3 + O <=> NH2 + OH 3.010769e-08 + CO2 + NH <=> CO + HNO 4.941123e-07 + CN + NO2 <=> NCO + NO 5.278187e-15 + NCO + NO2 <=> CO2 + N2O 1.314741e-13 + CO2 + N <=> CO + NO 2.798207e-06 + CH3 + O => CO + H + H2 8.895754e-15 + C2H4 + O <=> CH2CHO + H 1.512118e-25 + C2H5 + O <=> CH3CHO + H 2.097279e-29 + HO2 + OH <=> H2O + O2 1.103771e-03 + CH3 + OH => CH2O + H2 1.136169e-15 + CH + H2 (+M) <=> CH3 (+M) 2.191154e-17 + CH2 + O2 => CO2 + 2 H 3.555689e-15 + CH2 + O2 <=> CH2O + O 1.471319e-15 + 2 CH2 => C2H2 + 2 H 4.401101e-29 + CH2(S) + H2O => CH2O + H2 7.123667e-16 + C2H3 + O2 <=> CH2CHO + O 1.125713e-24 + C2H3 + O2 <=> C2H2 + HO2 1.317206e-25 + CH3CHO + O <=> CH2CHO + OH 3.546995e-25 + CH3CHO + O => CH3 + CO + OH 3.546995e-25 + CH3CHO + O2 => CH3 + CO + HO2 2.653723e-27 + CH3CHO + H <=> CH2CHO + H2 1.329705e-24 + CH3CHO + H => CH3 + CO + H2 1.329705e-24 + CH3CHO + OH => CH3 + CO + H2O 5.882935e-24 + CH3CHO + HO2 => CH3 + CO + H2O2 1.642887e-29 + CH3 + CH3CHO => CH3 + CH4 + CO 6.720371e-39 + CH2CO + H (+M) <=> CH2CHO (+M) 1.464625e-20 + CH2CHO + O => CH2 + CO2 + H 1.178961e-22 + CH2CHO + O2 => CH2O + CO + OH 1.668470e-25 + CH2CHO + O2 => 2 HCO + OH 2.166246e-25 + CH2CHO + H <=> CH3 + HCO 3.004861e-23 + CH2CHO + H <=> CH2CO + H2 1.502431e-23 + CH2CHO + OH <=> CH2CO + H2O 7.274841e-23 + CH2CHO + OH <=> CH2OH + HCO 1.824773e-22 + C2H5 + CH3 (+M) <=> C3H8 (+M) 2.274954e-45 + C3H8 + O <=> C3H7 + OH 1.282443e-46 + C3H8 + H <=> C3H7 + H2 2.512869e-46 + C3H8 + OH <=> C3H7 + H2O 3.793453e-46 + C3H7 + H2O2 <=> C3H8 + HO2 8.672390e-52 + C3H8 + CH3 <=> C3H7 + CH4 6.341459e-62 + C2H4 + CH3 (+M) <=> C3H7 (+M) 8.420582e-44 + C3H7 + O <=> C2H5 + CH2O 4.899526e-45 + C3H7 + H (+M) <=> C3H8 (+M) 6.879398e-49 + C3H7 + H <=> C2H5 + CH3 5.394437e-45 + C3H7 + OH <=> C2H5 + CH2OH 9.447747e-45 + C3H7 + HO2 <=> C3H8 + O2 1.174518e-50 + C3H7 + HO2 => C2H5 + CH2O + OH 1.259217e-48 + C3H7 + CH3 <=> 2 C2H5 1.236274e-59 Species Mix diff coeff - H2 6.152232e-03 - H 1.028015e-02 - O 2.642524e-03 - O2 1.718964e-03 - OH 2.593386e-03 - H2O 2.320607e-03 - HO2 1.709021e-03 - H2O2 1.697459e-03 - C 2.475441e-03 - CH 2.826334e-03 - CH2 1.924982e-03 - CH2(S) 1.924982e-03 - CH3 1.882000e-03 - CH4 1.873545e-03 - CO 1.694728e-03 - CO2 1.343612e-03 - HCO 1.491915e-03 - CH2O 1.479692e-03 - CH2OH 1.445280e-03 - CH3O 1.445280e-03 - CH3OH 1.446815e-03 - C2H 1.451056e-03 - C2H2 1.436315e-03 - C2H3 1.422531e-03 - C2H4 1.423406e-03 - C2H5 1.305131e-03 - C2H6 1.294469e-03 - HCCO 2.138318e-03 - CH2CO 1.252708e-03 - HCCOH 1.252708e-03 - N 2.350130e-03 - NH 2.785284e-03 - NH2 2.727060e-03 - NH3 2.105044e-03 - NNH 1.653077e-03 - NO 1.680428e-03 - NO2 1.498840e-03 - N2O 1.361707e-03 - HNO 1.705587e-03 - CN 1.665547e-03 - HCN 1.483233e-03 - H2CN 1.469746e-03 - HCNN 2.138286e-03 - HCNO 1.367726e-03 - HOCN 1.367726e-03 - HNCO 1.367726e-03 - NCO 1.374129e-03 - N2 1.735915e-03 - AR 1.669986e-03 - C3H7 1.007654e-03 - C3H8 1.003149e-03 - CH2CHO 1.246879e-03 - CH3CHO 1.241290e-03 + H2 6.151756e-03 + H 1.027934e-02 + O 2.642409e-03 + O2 1.718885e-03 + OH 2.593270e-03 + H2O 2.320505e-03 + HO2 1.708941e-03 + H2O2 1.697379e-03 + C 2.475316e-03 + CH 2.826186e-03 + CH2 1.924878e-03 + CH2(S) 1.924878e-03 + CH3 1.881897e-03 + CH4 1.873440e-03 + CO 1.694647e-03 + CO2 1.343550e-03 + HCO 1.491843e-03 + CH2O 1.479619e-03 + CH2OH 1.445208e-03 + CH3O 1.445208e-03 + CH3OH 1.446742e-03 + C2H 1.450980e-03 + C2H2 1.436239e-03 + C2H3 1.422456e-03 + C2H4 1.423330e-03 + C2H5 1.305061e-03 + C2H6 1.294398e-03 + HCCO 2.138210e-03 + CH2CO 1.252645e-03 + HCCOH 1.252645e-03 + N 2.349996e-03 + NH 2.785123e-03 + NH2 2.726901e-03 + NH3 2.104919e-03 + NNH 1.652984e-03 + NO 1.680343e-03 + NO2 1.498765e-03 + N2O 1.361636e-03 + HNO 1.705500e-03 + CN 1.665457e-03 + HCN 1.483152e-03 + H2CN 1.469665e-03 + HCNN 2.138168e-03 + HCNO 1.367656e-03 + HOCN 1.367656e-03 + HNCO 1.367656e-03 + NCO 1.374058e-03 + N2 1.735784e-03 + AR 1.669882e-03 + C3H7 1.007600e-03 + C3H8 1.003095e-03 + CH2CHO 1.246815e-03 + CH3CHO 1.241226e-03 time Temperature 0.00e+00 1050.000 @@ -470,7 +470,7 @@ time Temperature 6.00e-02 1057.919 6.50e-02 1061.450 7.00e-02 1067.905 -7.50e-02 1084.643 +7.50e-02 1084.644 8.00e-02 2894.008 8.50e-02 2894.004 9.00e-02 2894.004 diff --git a/test_problems/dustyGasTransport/output_blessed.txt b/test_problems/dustyGasTransport/output_blessed.txt index 969e07175..b11baebb4 100644 --- a/test_problems/dustyGasTransport/output_blessed.txt +++ b/test_problems/dustyGasTransport/output_blessed.txt @@ -1,13 +1,13 @@ MultiDiffusion coefficients: - 6.04525342E-06, 5.08776216E-15, 3.25477126E-15, 3.14847617E-15, 3.20204197E-15, 3.45604068E-15, 3.12229182E-15, 3.09702636E-15, 2.93161704E-15, - 1.01755243E-06, 1.00961642E-05, 5.90070529E-07, 5.81733831E-07, 5.80043958E-07, 6.46421869E-07, 5.76753276E-07, 5.71953501E-07, 5.40899347E-07, - 3.25477126E-15, 2.95035265E-15, 2.40946694E-06, 2.88940317E-15, 2.75173774E-15, 3.02822360E-15, 2.87226262E-15, 2.85551924E-15, 2.73668791E-15, - 9.44542852E-07, 8.72600747E-07, 8.66820950E-07, 2.56331189E-06, 8.61482601E-07, 9.76120394E-07, 9.16160523E-07, 9.12138253E-07, 8.83874756E-07, - 3.20204197E-07, 2.90021979E-07, 2.75173774E-07, 2.87160867E-07, 2.62191511E-06, 3.00226479E-07, 2.85492547E-07, 2.83861847E-07, 2.72213975E-07, - 3.45604068E-15, 3.23210935E-15, 3.02822360E-15, 3.25373465E-15, 3.00226479E-15, 2.08732213E-06, 3.19839800E-15, 3.18051338E-15, 3.08208135E-15, - 3.12229182E-15, 2.88376638E-15, 2.87226262E-15, 3.05386841E-15, 2.85492547E-15, 3.19839800E-15, 1.62387443E-06, 3.02738346E-15, 2.93465523E-15, - 3.09702636E-15, 2.85976750E-15, 2.85551924E-15, 3.04046084E-15, 2.83861847E-15, 3.18051338E-15, 3.02738346E-15, 1.60551435E-06, 2.92321031E-15, - 2.93161704E-15, 2.70449674E-15, 2.73668791E-15, 2.94624919E-15, 2.72213975E-15, 3.08208135E-15, 2.93465523E-15, 2.92321031E-15, 1.51932232E-06, + 6.04508090E-06, 5.08766385E-15, 3.25479753E-15, 3.14850575E-15, 3.20206408E-15, 3.45606084E-15, 3.12231914E-15, 3.09705157E-15, 2.93158491E-15, + 1.01753277E-06, 1.00958790E-05, 5.90075989E-07, 5.81739641E-07, 5.80048574E-07, 6.46426219E-07, 5.76758643E-07, 5.71958453E-07, 5.40893417E-07, + 3.25479753E-15, 2.95037995E-15, 2.40949353E-06, 2.88943424E-15, 2.75176543E-15, 3.02825178E-15, 2.87229210E-15, 2.85554720E-15, 2.73667448E-15, + 9.44551726E-07, 8.72609462E-07, 8.66830273E-07, 2.56333987E-06, 8.61491428E-07, 9.76129827E-07, 9.16169964E-07, 9.12147326E-07, 8.83873384E-07, + 3.20206408E-07, 2.90024287E-07, 2.75176543E-07, 2.87163809E-07, 2.62193878E-06, 3.00229073E-07, 2.85495338E-07, 2.83864493E-07, 2.72212593E-07, + 3.45606084E-15, 3.23213110E-15, 3.02825178E-15, 3.25376609E-15, 3.00229073E-15, 2.08733697E-06, 3.19842752E-15, 3.18054135E-15, 3.08206496E-15, + 3.12231914E-15, 2.88379321E-15, 2.87229210E-15, 3.05389988E-15, 2.85495338E-15, 3.19842752E-15, 1.62389081E-06, 3.02741253E-15, 2.93465022E-15, + 3.09705157E-15, 2.85979227E-15, 2.85554720E-15, 3.04049109E-15, 2.83864493E-15, 3.18054135E-15, 3.02741253E-15, 1.60552909E-06, 2.92320487E-15, + 2.93158491E-15, 2.70446709E-15, 2.73667448E-15, 2.94624461E-15, 2.72212593E-15, 3.08206496E-15, 2.93465022E-15, 2.92320487E-15, 1.51929655E-06, flux[0] = -0.00000000E+00 flux[1] = -0.00000000E+00 flux[2] = -0.00000000E+00 @@ -17,12 +17,12 @@ MultiDiffusion coefficients: flux[6] = -0.00000000E+00 flux[7] = -0.00000000E+00 flux[8] = -0.00000000E+00 - flux[0] = -6.91026816E-14 - flux[1] = -1.84059652E-05 - flux[2] = -3.65029750E-14 - flux[3] = -9.28927025E-06 - flux[4] = -3.58909233E-06 - flux[5] = -3.54795716E-14 - flux[6] = -3.07290508E-14 - flux[7] = -3.05025165E-14 - flux[8] = -2.92626694E-14 + flux[0] = -6.91013095E-14 + flux[1] = -1.84055444E-05 + flux[2] = -3.65033606E-14 + flux[3] = -9.28936887E-06 + flux[4] = -3.58912540E-06 + flux[5] = -3.54798563E-14 + flux[6] = -3.07293580E-14 + flux[7] = -3.05028036E-14 + flux[8] = -2.92624373E-14 diff --git a/test_problems/mixGasTransport/output_blessed.txt b/test_problems/mixGasTransport/output_blessed.txt index 737649332..31d3053d1 100644 --- a/test_problems/mixGasTransport/output_blessed.txt +++ b/test_problems/mixGasTransport/output_blessed.txt @@ -1,20 +1,20 @@ Dump of the mixture Diffusivities: H2 0.0016107 - H 0.0022574 + H 0.0022573 O 0.00063999 O2 0.00042269 OH 0.00062913 H2O 0.00055424 HO2 0.00042023 H2O2 0.00041768 - C 0.00059195 + C 0.00059194 CH 0.0006799 CH2 0.00046059 CH2(S) 0.00046059 - CH3 0.00045136 + CH3 0.00045135 CH4 0.00045015 CO 0.00040247 - CO2 0.00033147 + CO2 0.00033148 HCO 0.00036175 CH2O 0.00035909 CH2OH 0.00035011 @@ -22,22 +22,22 @@ CH3OH 0.00035173 C2H 0.00035224 C2H2 0.00034903 - C2H3 0.00034603 + C2H3 0.00034602 C2H4 0.00034608 - C2H5 0.00031741 + C2H5 0.0003174 C2H6 0.00031508 HCCO 0.00053053 CH2CO 0.00030621 HCCOH 0.00030621 - N 0.00056498 - NH 0.00067368 - NH2 0.00066006 - NH3 0.00050196 + N 0.00056497 + NH 0.00067367 + NH2 0.00066005 + NH3 0.00050195 NNH 0.00040499 NO 0.00041195 NO2 0.00037009 N2O 0.00033512 - HNO 0.00041859 + HNO 0.00041858 CN 0.00040675 HCN 0.00035835 H2CN 0.00035542 @@ -46,8 +46,8 @@ HOCN 0.00033645 HNCO 0.00033645 NCO 0.00033787 - N2 0.00039169 - AR 0.00041228 + N2 0.00039168 + AR 0.00041227 C3H7 0.00024654 C3H8 0.00024556 CH2CHO 0.00030493 @@ -55,11 +55,11 @@ Dump of the species viscosities: H2 2.5558e-05 H 3.012e-05 - O 7.2846e-05 - O2 6.2392e-05 - OH 7.5106e-05 - H2O 5.3065e-05 - HO2 6.3367e-05 + O 7.2845e-05 + O2 6.2391e-05 + OH 7.5105e-05 + H2O 5.3064e-05 + HO2 6.3366e-05 H2O2 6.4327e-05 C 4.4619e-05 CH 6.5712e-05 @@ -68,7 +68,7 @@ CH3 3.3891e-05 CH4 3.6125e-05 CO 5.31e-05 - CO2 5.4296e-05 + CO2 5.4295e-05 HCO 4.1657e-05 CH2O 4.2374e-05 CH2OH 4.1945e-05 @@ -76,22 +76,22 @@ CH3OH 4.3279e-05 C2H 3.5412e-05 C2H2 3.6118e-05 - C2H3 3.681e-05 + C2H3 3.6811e-05 C2H4 3.7956e-05 C2H5 3.356e-05 C2H6 3.4137e-05 HCCO 0.00012854 - CH2CO 4.2391e-05 - HCCOH 4.2391e-05 + CH2CO 4.239e-05 + HCCOH 4.239e-05 N 4.8184e-05 - NH 7.5995e-05 - NH2 7.8504e-05 + NH 7.5996e-05 + NH2 7.8505e-05 NH3 4.7175e-05 NNH 5.2298e-05 NO 5.5891e-05 - NO2 6.636e-05 + NO2 6.6359e-05 N2O 5.2914e-05 - HNO 5.9496e-05 + HNO 5.9495e-05 CN 4.7696e-05 HCN 3.7899e-05 H2CN 3.86e-05 @@ -100,8 +100,8 @@ HOCN 5.2316e-05 HNCO 5.2316e-05 NCO 5.17e-05 - N2 5.4003e-05 - AR 7.2525e-05 + N2 5.4004e-05 + AR 7.2527e-05 C3H7 3.0167e-05 C3H8 3.0518e-05 CH2CHO 4.2896e-05 @@ -178,24 +178,24 @@ Binary Diffusion Coefficients H2 vs species H2 - O2 0.0009518 0.0009518 H2 - OH 0.001264 0.001264 H2 - H2O 0.001132 0.001132 - H2 - HO2 0.000951 0.000951 + H2 - HO2 0.0009509 0.0009509 H2 - H2O2 0.0009501 0.0009501 H2 - C 0.001084 0.001084 H2 - CH 0.001284 0.001284 - H2 - CH2 0.0008692 0.0008692 - H2 - CH2(S) 0.0008692 0.0008692 + H2 - CH2 0.0008691 0.0008691 + H2 - CH2(S) 0.0008691 0.0008691 H2 - CH3 0.0008655 0.0008655 H2 - CH4 0.0008775 0.0008775 - H2 - CO 0.0009072 0.0009072 + H2 - CO 0.0009071 0.0009071 H2 - CO2 0.0008059 0.0008059 - H2 - HCO 0.00081 0.00081 - H2 - CH2O 0.0008091 0.0008091 + H2 - HCO 0.0008099 0.0008099 + H2 - CH2O 0.000809 0.000809 H2 - CH2OH 0.0007957 0.0007957 H2 - CH3O 0.0007957 0.0007957 H2 - CH3OH 0.0008008 0.0008008 - H2 - C2H 0.0007517 0.0007517 - H2 - C2H2 0.0007506 0.0007506 - H2 - C2H3 0.0007496 0.0007496 + H2 - C2H 0.0007516 0.0007516 + H2 - C2H2 0.0007505 0.0007505 + H2 - C2H3 0.0007495 0.0007495 H2 - C2H4 0.0007587 0.0007587 H2 - C2H5 0.0006959 0.0006959 H2 - C2H6 0.0006952 0.0006952 @@ -212,22 +212,22 @@ Binary Diffusion Coefficients H2 vs species H2 - N2O 0.0007935 0.0007935 H2 - HNO 0.0009365 0.0009365 H2 - CN 0.0008731 0.0008731 - H2 - HCN 0.000793 0.000793 + H2 - HCN 0.0007929 0.0007929 H2 - H2CN 0.000792 0.000792 H2 - HCNN 0.001276 0.001276 H2 - HCNO 0.0007939 0.0007939 H2 - HOCN 0.0007939 0.0007939 H2 - HNCO 0.0007939 0.0007939 - H2 - NCO 0.0007944 0.0007944 + H2 - NCO 0.0007943 0.0007943 H2 - N2 0.0009156 0.0009156 H2 - AR 0.000967 0.000967 - H2 - C3H7 0.0005726 0.0005726 + H2 - C3H7 0.0005725 0.0005725 H2 - C3H8 0.0005723 0.0005723 H2 - CH2CHO 0.0007234 0.0007234 H2 - CH3CHO 0.000723 0.000723 Dump of the species mobilities: H2 0.01134 - H 0.01587 + H 0.01586 O 0.004503 O2 0.002971 OH 0.004426 @@ -280,7 +280,7 @@ Binary Diffusion Coefficients H2 vs species CH2CHO 0.002133 CH3CHO 0.002124 Dump of the species fluxes: - H2 4.951e-06 4.757e-07 + H2 4.952e-06 4.757e-07 H 1.783e-08 1.788e-08 O 1.034e-12 1.045e-12 O2 4.395e-13 4.462e-13 @@ -293,7 +293,7 @@ Binary Diffusion Coefficients H2 vs species CH2 1.243e-17 1.261e-17 CH2(S) 4.311e-19 4.372e-19 CH3 3.078e-14 3.122e-14 - CH4 4.069e-12 4.127e-12 + CH4 4.069e-12 4.128e-12 CO 3.869e-05 1.665e-05 CO2 -1.093e-05 -2.072e-05 HCO 1.17e-11 1.191e-11 @@ -313,7 +313,7 @@ Binary Diffusion Coefficients H2 vs species N 3.744e-15 3.787e-15 NH 4.445e-14 4.488e-14 NH2 2.122e-12 2.143e-12 - NH3 1.682e-09 1.703e-09 + NH3 1.682e-09 1.704e-09 NNH 5.774e-14 5.866e-14 NO 8.791e-11 8.929e-11 NO2 1.604e-17 1.632e-17 @@ -326,12 +326,12 @@ Binary Diffusion Coefficients H2 vs species HCNO 1.675e-19 1.707e-19 HOCN 3.331e-14 3.395e-14 HNCO 5.349e-11 5.451e-11 - NCO 5.156e-15 5.254e-15 + NCO 5.155e-15 5.254e-15 N2 -5.14e-05 -3.126e-05 AR 0 0 C3H7 4.998e-32 5.127e-32 C3H8 6.904e-31 7.084e-31 - CH2CHO 6.667e-21 6.808e-21 + CH2CHO 6.667e-21 6.807e-21 CH3CHO 2.198e-19 2.245e-19 sum in x direction = 0 sum in y direction = 0