Update test results changed by constants and elements
Update reference values and blessed files in regression tests.
This commit is contained in:
Bryan W. Weber
Ray Speth
parent
b5a7575bc0
commit
ded50547f9
39 changed files with 1721 additions and 1716 deletions
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@ -60,8 +60,8 @@ class chemkinConverterTest(utilities.CanteraTest):
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gas_kr = gas.reverse_rate_constants
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for i in range(gas.n_reactions):
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message = ' for reaction {0} at T = {1}, P = {2}'.format(i, T, P)
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self.assertNear(ref_kf[i], gas_kf[i], rtol=tol, msg='kf '+message)
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self.assertNear(ref_kr[i], gas_kr[i], rtol=tol, msg='kr '+message)
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self.assertNear(ref_kf[i], gas_kf[i], rtol=tol, msg='kf' + message)
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self.assertNear(ref_kr[i], gas_kr[i], rtol=tol, msg='kr' + message)
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def test_gri30(self):
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convertMech(pjoin(self.test_data_dir, 'gri30.inp'),
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@ -321,7 +321,7 @@ class chemkinConverterTest(utilities.CanteraTest):
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default, custom = self.checkConversion('units-default.cti',
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'units-custom.cti')
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self.checkKinetics(default, custom,
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[300, 800, 1450, 2800], [5e3, 1e5, 2e6], 1e-7)
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[300, 800, 1450, 2800], [5e0, 5e3, 1e5, 2e6, 1e8], 1e-7)
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def test_float_stoich_coeffs(self):
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convertMech(pjoin(self.test_data_dir, 'float-stoich.inp'),
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@ -652,16 +652,16 @@ class TestSofcKinetics(utilities.CanteraTest):
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# These values are just a regression test with no theoretical basis
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self.assertArrayNear(anode_surf.coverages,
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[6.18736755e-01, 3.81123779e-01, 8.63037850e-05,
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2.59274708e-06, 5.05702339e-05], 1e-7)
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[6.18736878e-01, 3.81123655e-01, 8.6303646e-05,
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2.59274203e-06, 5.05700981e-05], 1e-7)
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self.assertArrayNear(oxide_surf_a.coverages,
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[4.99435780e-02, 9.48927983e-01, 1.12840577e-03,
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[4.99435780e-02, 9.48927983e-01, 1.12840418e-03,
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3.35936530e-08], 1e-7)
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self.assertArrayNear(cathode_surf.coverages,
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[1.48180380e-07, 7.57234727e-14, 9.99999827e-01,
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2.49235513e-08, 4.03296469e-13], 1e-7)
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self.assertArrayNear(oxide_surf_c.coverages,
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[4.99896947e-02, 9.49804199e-01, 2.06104969e-04,
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[4.99896947e-02, 9.49804199e-01, 2.06104679e-04,
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1.11970271e-09], 1e-7)
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Ea0 = newton_solve(anode_curr, xstart=-0.51)
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@ -911,8 +911,8 @@ class TestWellStirredReactorIgnition(utilities.CanteraTest):
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self.assertTrue(residuals[-1] < 10. * self.net.rtol)
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# regression test; no external basis for these results
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self.assertNear(self.combustor.T, 2486.14, 1e-5)
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self.assertNear(self.combustor.thermo['H2O'].Y[0], 0.103804, 1e-5)
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self.assertNear(self.combustor.thermo['HO2'].Y[0], 7.71296e-06, 1e-5)
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self.assertNear(self.combustor.thermo['H2O'].Y[0], 0.103801, 1e-5)
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self.assertNear(self.combustor.thermo['HO2'].Y[0], 7.71278e-06, 1e-5)
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class TestConstPressureReactor(utilities.CanteraTest):
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@ -52,8 +52,8 @@ class TestThermoPhase(utilities.CanteraTest):
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mO = self.phase.element_index('O')
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self.assertEqual(Zo, self.phase.elemental_mass_fraction(mO))
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self.assertNear(Zo, 0.5 + 0.5 * (15.9994 / 18.01528))
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self.assertNear(Zh, 0.5 * (2.01588 / 18.01528))
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self.assertNear(Zo, 0.5 + 0.5 * (15.999 / 18.015))
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self.assertNear(Zh, 0.5 * (2.016 / 18.015))
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self.assertEqual(Zar, 0.0)
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with self.assertRaisesRegex(ValueError, 'No such element'):
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@ -321,24 +321,24 @@ class TestThermoPhase(utilities.CanteraTest):
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def test_mass_basis(self):
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self.assertEqual(self.phase.basis, 'mass')
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self.assertEqual(self.phase.density_mass, self.phase.density)
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self.assertEqual(self.phase.enthalpy_mass, self.phase.h)
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self.assertEqual(self.phase.entropy_mass, self.phase.s)
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self.assertEqual(self.phase.int_energy_mass, self.phase.u)
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self.assertEqual(self.phase.volume_mass, self.phase.v)
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self.assertEqual(self.phase.cv_mass, self.phase.cv)
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self.assertEqual(self.phase.cp_mass, self.phase.cp)
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self.assertNear(self.phase.density_mass, self.phase.density)
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self.assertNear(self.phase.enthalpy_mass, self.phase.h)
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self.assertNear(self.phase.entropy_mass, self.phase.s)
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self.assertNear(self.phase.int_energy_mass, self.phase.u)
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self.assertNear(self.phase.volume_mass, self.phase.v)
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self.assertNear(self.phase.cv_mass, self.phase.cv)
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self.assertNear(self.phase.cp_mass, self.phase.cp)
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def test_molar_basis(self):
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self.phase.basis = 'molar'
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self.assertEqual(self.phase.basis, 'molar')
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self.assertEqual(self.phase.density_mole, self.phase.density)
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self.assertEqual(self.phase.enthalpy_mole, self.phase.h)
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self.assertEqual(self.phase.entropy_mole, self.phase.s)
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self.assertEqual(self.phase.int_energy_mole, self.phase.u)
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self.assertEqual(self.phase.volume_mole, self.phase.v)
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self.assertEqual(self.phase.cv_mole, self.phase.cv)
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self.assertEqual(self.phase.cp_mole, self.phase.cp)
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self.assertNear(self.phase.density_mole, self.phase.density)
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self.assertNear(self.phase.enthalpy_mole, self.phase.h)
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self.assertNear(self.phase.entropy_mole, self.phase.s)
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self.assertNear(self.phase.int_energy_mole, self.phase.u)
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self.assertNear(self.phase.volume_mole, self.phase.v)
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self.assertNear(self.phase.cv_mole, self.phase.cv)
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self.assertNear(self.phase.cp_mole, self.phase.cp)
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def check_setters(self, T1, rho1, Y1):
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T0, rho0, Y0 = self.phase.TDY
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@ -1268,9 +1268,9 @@ class TestElement(utilities.CanteraTest):
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self.assertEqual(carbon.symbol, 'C')
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def test_element_weight(self):
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self.assertNear(self.ar_sym.weight, 39.948)
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self.assertNear(self.ar_name.weight, 39.948)
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self.assertNear(self.ar_num.weight, 39.948)
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self.assertNear(self.ar_sym.weight, 39.95)
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self.assertNear(self.ar_name.weight, 39.95)
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self.assertNear(self.ar_num.weight, 39.95)
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def test_element_symbol(self):
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self.assertEqual(self.ar_sym.symbol, 'Ar')
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@ -1300,20 +1300,24 @@ class TestElement(utilities.CanteraTest):
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with self.assertRaisesRegex(ct.CanteraError, 'IndexError'):
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ct.Element(num_elements + 1)
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def test_element_no_weight(self):
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with self.assertRaisesRegex(ct.CanteraError, 'no stable isotopes'):
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ct.Element('Tc')
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def test_element_bad_input(self):
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with self.assertRaises(TypeError):
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with self.assertRaisesRegex(TypeError, 'input argument to Element'):
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ct.Element(1.2345)
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def test_get_isotope(self):
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d_sym = ct.Element('D')
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self.assertEqual(d_sym.atomic_number, 1)
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self.assertNear(d_sym.weight, 2.0)
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self.assertNear(d_sym.weight, 2.014102)
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self.assertEqual(d_sym.name, 'deuterium')
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self.assertEqual(d_sym.symbol, 'D')
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d_name = ct.Element('deuterium')
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self.assertEqual(d_name.atomic_number, 1)
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self.assertNear(d_name.weight, 2.0)
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self.assertNear(d_name.weight, 2.014102)
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self.assertEqual(d_name.name, 'deuterium')
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self.assertEqual(d_name.symbol, 'D')
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@ -655,7 +655,7 @@ cdef class ThermoPhase(_SolutionBase):
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nH = np.array([self.n_atoms(k, 'H') for k in range(self.n_species)])
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else:
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nH = np.zeros(self.n_species)
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if 'S' in self.element_names:
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nS = np.array([self.n_atoms(k, 'S') for k in range(self.n_species)])
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else:
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@ -1656,7 +1656,7 @@ class Element:
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try:
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# Assume the argument is the element symbol and try to get the name
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self._name = pystr(getElementName(stringify(arg)))
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except RuntimeError:
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except CanteraError:
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# If getting the name failed, the argument must be the name
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self._symbol = pystr(getElementSymbol(stringify(arg)))
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self._name = arg.lower()
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@ -1,100 +1,100 @@
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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
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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
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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
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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
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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
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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
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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
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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
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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
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2.500000e-02, 3.003297e+02, 5.297865e-02, 6.385627e-09, 3.967071e-10, 5.296376e-02, 4.986255e-09, 3.283522e-07, 5.072809e-06, 9.793344e-06, 8.940424e-01
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2.750000e-02, 3.005069e+02, 5.743892e-02, 8.770104e-09, 5.491410e-10, 5.741665e-02, 7.286485e-09, 5.758582e-07, 6.299451e-06, 1.592090e-05, 8.851216e-01
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3.000000e-02, 3.007722e+02, 6.176692e-02, 1.199438e-08, 7.559796e-10, 6.173384e-02, 1.051207e-08, 9.951861e-07, 7.748001e-06, 2.520792e-05, 8.764653e-01
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3.250000e-02, 3.011638e+02, 6.596790e-02, 1.632045e-08, 1.034619e-09, 6.591917e-02, 1.495359e-08, 1.695839e-06, 9.449255e-06, 3.901277e-05, 8.680627e-01
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3.500000e-02, 3.017333e+02, 7.004742e-02, 2.208417e-08, 1.407696e-09, 6.997627e-02, 2.096210e-08, 2.850958e-06, 1.143797e-05, 5.916509e-05, 8.599028e-01
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3.750000e-02, 3.025500e+02, 7.401146e-02, 2.971823e-08, 1.904978e-09, 7.390857e-02, 2.895919e-08, 4.731486e-06, 1.375462e-05, 8.808300e-05, 8.519733e-01
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4.000000e-02, 3.037058e+02, 7.786657e-02, 3.978673e-08, 2.566303e-09, 7.771925e-02, 3.945742e-08, 7.758434e-06, 1.644802e-05, 1.289013e-04, 8.442610e-01
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4.250000e-02, 3.053199e+02, 8.162004e-02, 5.303867e-08, 3.446282e-09, 8.141130e-02, 5.310161e-08, 1.258413e-05, 1.957930e-05, 1.856031e-04, 8.367508e-01
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4.500000e-02, 3.075465e+02, 8.528009e-02, 7.049277e-08, 4.621951e-09, 8.498746e-02, 7.074650e-08, 2.022145e-05, 2.322738e-05, 2.631428e-04, 8.294257e-01
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4.750000e-02, 3.105821e+02, 8.885607e-02, 9.357351e-08, 6.205380e-09, 8.845027e-02, 9.359375e-08, 3.225512e-05, 2.749662e-05, 3.675336e-04, 8.222662e-01
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5.000000e-02, 3.146755e+02, 9.235865e-02, 1.243315e-07, 8.364679e-09, 9.180208e-02, 1.234228e-07, 5.119772e-05, 3.252665e-05, 5.058591e-04, 8.152494e-01
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5.250000e-02, 3.201408e+02, 9.580008e-02, 1.658045e-07, 1.135949e-08, 9.504519e-02, 1.629715e-07, 8.110730e-05, 3.850476e-05, 6.861240e-04, 8.083487e-01
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5.500000e-02, 3.273748e+02, 9.919427e-02, 2.226178e-07, 1.560205e-08, 9.818196e-02, 2.165630e-07, 1.286902e-04, 4.568042e-05, 9.167923e-04, 8.015322e-01
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5.750000e-02, 3.368831e+02, 1.025568e-01, 3.020082e-07, 2.176467e-08, 1.012152e-01, 2.911499e-07, 2.053229e-04, 5.437997e-05, 1.205726e-03, 7.947619e-01
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6.000000e-02, 3.493206e+02, 1.059047e-01, 4.156395e-07, 3.097540e-08, 1.041489e-01, 3.980838e-07, 3.308573e-04, 6.501686e-05, 1.558000e-03, 7.879917e-01
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6.250000e-02, 3.655622e+02, 1.092547e-01, 5.830353e-07, 4.519099e-08, 1.069890e-01, 5.561776e-07, 5.409749e-04, 7.808577e-05, 1.971674e-03, 7.811644e-01
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6.500000e-02, 3.868362e+02, 1.126190e-01, 8.387994e-07, 6.796612e-08, 1.097454e-01, 7.971671e-07, 9.018732e-04, 9.411377e-05, 2.430036e-03, 7.742079e-01
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6.750000e-02, 4.150050e+02, 1.159928e-01, 1.250509e-06, 1.062562e-07, 1.124312e-01, 1.176035e-06, 1.541096e-03, 1.134983e-04, 2.888177e-03, 7.670307e-01
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7.000000e-02, 4.532416e+02, 1.193150e-01, 1.974012e-06, 1.755467e-07, 1.150560e-01, 1.792793e-06, 2.718476e-03, 1.359959e-04, 3.251157e-03, 7.595194e-01
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7.250000e-02, 5.079609e+02, 1.223395e-01, 3.478074e-06, 3.186417e-07, 1.175833e-01, 2.844003e-06, 5.018493e-03, 1.588328e-04, 3.339387e-03, 7.515539e-01
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7.500000e-02, 5.955465e+02, 1.241381e-01, 7.823550e-06, 7.003474e-07, 1.197331e-01, 4.693301e-06, 9.999104e-03, 1.689273e-04, 2.832669e-03, 7.431149e-01
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7.750000e-02, 7.672628e+02, 1.210967e-01, 2.980680e-05, 3.156644e-06, 1.200576e-01, 7.653330e-06, 2.254693e-02, 1.329401e-04, 1.282547e-03, 7.348427e-01
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8.000000e-02, 2.151326e+03, 2.369863e-03, 8.759246e-04, 2.100403e-03, 6.361671e-02, 7.936068e-03, 1.641921e-01, 4.018181e-06, 1.545970e-07, 7.589047e-01
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8.250000e-02, 2.397528e+03, 4.212399e-03, 1.671635e-03, 3.522751e-03, 6.354575e-02, 1.319121e-02, 1.811173e-01, 6.087474e-06, 2.329418e-07, 7.327327e-01
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8.500000e-02, 2.570896e+03, 7.837449e-03, 3.681603e-03, 6.194302e-03, 6.242893e-02, 2.026336e-02, 1.924957e-01, 9.469309e-06, 3.676061e-07, 7.070888e-01
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8.750000e-02, 2.688560e+03, 1.256346e-02, 6.812042e-03, 9.461567e-03, 6.090644e-02, 2.733224e-02, 1.993860e-01, 1.247817e-05, 4.846165e-07, 6.835253e-01
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9.000000e-02, 2.771667e+03, 1.756095e-02, 1.057016e-02, 1.271167e-02, 5.929582e-02, 3.348524e-02, 2.033815e-01, 1.483618e-05, 5.740971e-07, 6.629793e-01
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9.250000e-02, 2.832483e+03, 2.234474e-02, 1.450940e-02, 1.565623e-02, 5.773048e-02, 3.855157e-02, 2.055365e-01, 1.660659e-05, 6.400374e-07, 6.456539e-01
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9.500000e-02, 2.877861e+03, 2.665119e-02, 1.829861e-02, 1.818155e-02, 5.629692e-02, 4.259546e-02, 2.065470e-01, 1.790472e-05, 6.876550e-07, 6.314106e-01
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9.750000e-02, 2.911792e+03, 3.033289e-02, 2.170122e-02, 2.025484e-02, 5.506466e-02, 4.573839e-02, 2.068977e-01, 1.884028e-05, 7.215254e-07, 6.199907e-01
|
||||
1.000000e-01, 2.936708e+03, 3.330570e-02, 2.455058e-02, 2.187990e-02, 5.408966e-02, 4.810394e-02, 2.069367e-01, 1.950532e-05, 7.453471e-07, 6.111132e-01
|
||||
1.025000e-01, 2.954155e+03, 3.552472e-02, 2.673486e-02, 2.307649e-02, 5.341478e-02, 4.980075e-02, 2.069146e-01, 1.997270e-05, 7.619851e-07, 6.045131e-01
|
||||
1.050000e-01, 2.965157e+03, 3.697379e-02, 2.818894e-02, 2.387042e-02, 5.307101e-02, 5.091807e-02, 2.070066e-01, 2.029728e-05, 7.735656e-07, 5.999501e-01
|
||||
1.075000e-01, 2.970414e+03, 3.766085e-02, 2.889000e-02, 2.428895e-02, 5.307948e-02, 5.152582e-02, 2.073273e-01, 2.051791e-05, 7.815757e-07, 5.972063e-01
|
||||
1.100000e-01, 2.970425e+03, 3.761565e-02, 2.885406e-02, 2.435887e-02, 5.345351e-02, 5.167645e-02, 2.079405e-01, 2.065965e-05, 7.869585e-07, 5.960795e-01
|
||||
1.125000e-01, 2.965554e+03, 3.688816e-02, 2.813208e-02, 2.410612e-02, 5.420012e-02, 5.140787e-02, 2.088685e-01, 2.073588e-05, 7.902012e-07, 5.963756e-01
|
||||
1.150000e-01, 2.956084e+03, 3.554695e-02, 2.680510e-02, 2.355637e-02, 5.532092e-02, 5.074681e-02, 2.100988e-01, 2.075030e-05, 7.914160e-07, 5.979035e-01
|
||||
1.175000e-01, 2.942243e+03, 3.367705e-02, 2.497802e-02, 2.273609e-02, 5.681213e-02, 4.971273e-02, 2.115907e-01, 2.069889e-05, 7.904176e-07, 6.004718e-01
|
||||
1.200000e-01, 2.924229e+03, 3.137715e-02, 2.277235e-02, 2.167390e-02, 5.866394e-02, 4.832195e-02, 2.132819e-01, 2.057184e-05, 7.868004e-07, 6.038875e-01
|
||||
1.225000e-01, 2.902231e+03, 2.875582e-02, 2.031801e-02, 2.040191e-02, 6.085927e-02, 4.659186e-02, 2.150949e-01, 2.035566e-05, 7.800208e-07, 6.079571e-01
|
||||
1.250000e-01, 2.876445e+03, 2.592689e-02, 1.774480e-02, 1.895684e-02, 6.337219e-02, 4.454502e-02, 2.169434e-01, 2.003548e-05, 7.694860e-07, 6.124901e-01
|
||||
1.275000e-01, 2.847093e+03, 2.300398e-02, 1.517408e-02, 1.738057e-02, 6.616643e-02, 4.221272e-02, 2.187391e-01, 1.959770e-05, 7.546513e-07, 6.173027e-01
|
||||
1.300000e-01, 2.814440e+03, 2.009462e-02, 1.271133e-02, 1.571991e-02, 6.919449e-02, 3.963763e-02, 2.203987e-01, 1.903272e-05, 7.351212e-07, 6.222236e-01
|
||||
1.325000e-01, 2.778813e+03, 1.729446e-02, 1.044026e-02, 1.402521e-02, 7.239775e-02, 3.687494e-02, 2.218494e-01, 1.833759e-05, 7.107434e-07, 6.270989e-01
|
||||
1.350000e-01, 2.740618e+03, 1.468222e-02, 8.419204e-03, 1.234791e-02, 7.570811e-02, 3.399154e-02, 2.230351e-01, 1.751822e-05, 6.816836e-07, 6.317978e-01
|
||||
1.375000e-01, 2.700352e+03, 1.231607e-02, 6.680146e-03, 1.073714e-02, 7.905128e-02, 3.106305e-02, 2.239194e-01, 1.659039e-05, 6.484634e-07, 6.362157e-01
|
||||
1.400000e-01, 2.658610e+03, 1.023196e-02, 5.230503e-03, 9.235736e-03, 8.235158e-02, 2.816871e-02, 2.244882e-01, 1.557939e-05, 6.119480e-07, 6.402771e-01
|
||||
1.425000e-01, 2.616070e+03, 8.444046e-03, 4.057279e-03, 7.876762e-03, 8.553751e-02, 2.538482e-02, 2.247491e-01, 1.451793e-05, 5.732786e-07, 6.439354e-01
|
||||
1.450000e-01, 2.573473e+03, 6.947312e-03, 3.132813e-03, 6.681038e-03, 8.854723e-02, 2.277797e-02, 2.247289e-01, 1.344259e-05, 5.337561e-07, 6.471707e-01
|
||||
1.475000e-01, 2.531580e+03, 5.721711e-03, 2.421068e-03, 5.656503e-03, 9.133283e-02, 2.039922e-02, 2.244693e-01, 1.238958e-05, 4.946987e-07, 6.499865e-01
|
||||
1.500000e-01, 2.491122e+03, 4.737210e-03, 1.883391e-03, 4.799440e-03, 9.386266e-02, 1.828076e-02, 2.240211e-01, 1.139068e-05, 4.573015e-07, 6.524036e-01
|
||||
1.525000e-01, 2.452751e+03, 3.958826e-03, 1.482938e-03, 4.097159e-03, 9.612140e-02, 1.643537e-02, 2.234384e-01, 1.047033e-05, 4.225271e-07, 6.544550e-01
|
||||
1.550000e-01, 2.416989e+03, 3.350895e-03, 1.187428e-03, 3.531373e-03, 9.810814e-02, 1.485878e-02, 2.227730e-01, 9.644188e-06, 3.910438e-07, 6.561804e-01
|
||||
1.575000e-01, 2.384207e+03, 2.880148e-03, 9.703262e-04, 3.081433e-03, 9.983335e-02, 1.353367e-02, 2.220705e-01, 8.919394e-06, 3.632148e-07, 6.576213e-01
|
||||
1.600000e-01, 2.354619e+03, 2.517484e-03, 8.108573e-04, 2.726865e-03, 1.013154e-01, 1.243451e-02, 2.213680e-01, 8.295855e-06, 3.391290e-07, 6.588183e-01
|
||||
1.625000e-01, 2.328287e+03, 2.238654e-03, 6.933329e-04, 2.449014e-03, 1.025770e-01, 1.153195e-02, 2.206933e-01, 7.768151e-06, 3.186574e-07, 6.598087e-01
|
||||
1.650000e-01, 2.305151e+03, 2.024166e-03, 6.062061e-04, 2.231850e-03, 1.036431e-01, 1.079620e-02, 2.200650e-01, 7.327476e-06, 3.015194e-07, 6.606258e-01
|
||||
1.675000e-01, 2.285050e+03, 1.858763e-03, 5.411186e-04, 2.062154e-03, 1.045384e-01, 1.019938e-02, 2.194944e-01, 6.963345e-06, 2.873466e-07, 6.612985e-01
|
||||
1.700000e-01, 2.267762e+03, 1.730723e-03, 4.920756e-04, 1.929349e-03, 1.052865e-01, 9.716700e-03, 2.189864e-01, 6.664875e-06, 2.757367e-07, 6.618513e-01
|
||||
1.725000e-01, 2.253021e+03, 1.631143e-03, 4.547918e-04, 1.825132e-03, 1.059089e-01, 9.326941e-03, 2.185414e-01, 6.421661e-06, 2.662925e-07, 6.623050e-01
|
||||
1.750000e-01, 2.240546e+03, 1.553309e-03, 4.261989e-04, 1.743072e-03, 1.064248e-01, 9.012381e-03, 2.181568e-01, 6.224276e-06, 2.586470e-07, 6.626769e-01
|
||||
1.775000e-01, 2.230057e+03, 1.492162e-03, 4.040899e-04, 1.678218e-03, 1.068512e-01, 8.758476e-03, 2.178280e-01, 6.064495e-06, 2.524764e-07, 6.629815e-01
|
||||
1.800000e-01, 2.221287e+03, 1.443894e-03, 3.868648e-04, 1.626770e-03, 1.072027e-01, 8.553416e-03, 2.175494e-01, 5.935341e-06, 2.475043e-07, 6.632308e-01
|
||||
1.825000e-01, 2.213987e+03, 1.405619e-03, 3.733537e-04, 1.585811e-03, 1.074919e-01, 8.387675e-03, 2.173150e-01, 5.831003e-06, 2.435003e-07, 6.634345e-01
|
||||
1.850000e-01, 2.207934e+03, 1.375145e-03, 3.626921e-04, 1.553094e-03, 1.077293e-01, 8.253595e-03, 2.171191e-01, 5.746710e-06, 2.402753e-07, 6.636011e-01
|
||||
1.875000e-01, 2.202932e+03, 1.350794e-03, 3.542352e-04, 1.526881e-03, 1.079240e-01, 8.145028e-03, 2.169561e-01, 5.678582e-06, 2.376760e-07, 6.637370e-01
|
||||
1.900000e-01, 2.198808e+03, 1.331273e-03, 3.474966e-04, 1.505823e-03, 1.080835e-01, 8.057038e-03, 2.168210e-01, 5.623479e-06, 2.355790e-07, 6.638481e-01
|
||||
1.925000e-01, 2.195415e+03, 1.315581e-03, 3.421064e-04, 1.488864e-03, 1.082140e-01, 7.985664e-03, 2.167093e-01, 5.578874e-06, 2.338853e-07, 6.639387e-01
|
||||
1.950000e-01, 2.192629e+03, 1.302936e-03, 3.377803e-04, 1.475179e-03, 1.083207e-01, 7.927719e-03, 2.166173e-01, 5.542733e-06, 2.325157e-07, 6.640126e-01
|
||||
1.975000e-01, 2.190344e+03, 1.292724e-03, 3.342985e-04, 1.464115e-03, 1.084079e-01, 7.880641e-03, 2.165416e-01, 5.513423e-06, 2.314069e-07, 6.640729e-01
|
||||
2.000000e-01, 2.188471e+03, 1.284464e-03, 3.314893e-04, 1.455156e-03, 1.084792e-01, 7.842364e-03, 2.164795e-01, 5.489632e-06, 2.305081e-07, 6.641221e-01
|
||||
2.025000e-01, 2.186938e+03, 1.277770e-03, 3.292181e-04, 1.447891e-03, 1.085374e-01, 7.811223e-03, 2.164285e-01, 5.470303e-06, 2.297788e-07, 6.641623e-01
|
||||
2.050000e-01, 2.185683e+03, 1.272340e-03, 3.273788e-04, 1.441993e-03, 1.085849e-01, 7.785872e-03, 2.163867e-01, 5.454589e-06, 2.291865e-07, 6.641951e-01
|
||||
2.075000e-01, 2.184657e+03, 1.267928e-03, 3.258869e-04, 1.437199e-03, 1.086238e-01, 7.765224e-03, 2.163525e-01, 5.441803e-06, 2.287050e-07, 6.642218e-01
|
||||
2.100000e-01, 2.183817e+03, 1.264342e-03, 3.246754e-04, 1.433300e-03, 1.086555e-01, 7.748398e-03, 2.163245e-01, 5.431393e-06, 2.283132e-07, 6.642436e-01
|
||||
2.125000e-01, 2.183131e+03, 1.261423e-03, 3.236904e-04, 1.430127e-03, 1.086814e-01, 7.734681e-03, 2.163016e-01, 5.422913e-06, 2.279943e-07, 6.642614e-01
|
||||
2.150000e-01, 2.182571e+03, 1.259047e-03, 3.228890e-04, 1.427541e-03, 1.087025e-01, 7.723494e-03, 2.162829e-01, 5.416002e-06, 2.277345e-07, 6.642760e-01
|
||||
2.175000e-01, 2.182112e+03, 1.257110e-03, 3.222365e-04, 1.425434e-03, 1.087198e-01, 7.714368e-03, 2.162675e-01, 5.410367e-06, 2.275228e-07, 6.642879e-01
|
||||
2.200000e-01, 2.181737e+03, 1.255532e-03, 3.217048e-04, 1.423716e-03, 1.087339e-01, 7.706921e-03, 2.162550e-01, 5.405771e-06, 2.273502e-07, 6.642975e-01
|
||||
2.225000e-01, 2.181431e+03, 1.254244e-03, 3.212713e-04, 1.422315e-03, 1.087455e-01, 7.700843e-03, 2.162448e-01, 5.402021e-06, 2.272093e-07, 6.643055e-01
|
||||
2.250000e-01, 2.181181e+03, 1.253194e-03, 3.209179e-04, 1.421172e-03, 1.087549e-01, 7.695881e-03, 2.162364e-01, 5.398961e-06, 2.270944e-07, 6.643119e-01
|
||||
2.275000e-01, 2.180977e+03, 1.252337e-03, 3.206295e-04, 1.420238e-03, 1.087626e-01, 7.691830e-03, 2.162295e-01, 5.396462e-06, 2.270007e-07, 6.643172e-01
|
||||
2.300000e-01, 2.180810e+03, 1.251637e-03, 3.203941e-04, 1.419477e-03, 1.087689e-01, 7.688521e-03, 2.162240e-01, 5.394423e-06, 2.269241e-07, 6.643215e-01
|
||||
2.325000e-01, 2.180673e+03, 1.251066e-03, 3.202020e-04, 1.418855e-03, 1.087740e-01, 7.685819e-03, 2.162194e-01, 5.392757e-06, 2.268616e-07, 6.643251e-01
|
||||
2.350000e-01, 2.180561e+03, 1.250599e-03, 3.200452e-04, 1.418347e-03, 1.087782e-01, 7.683612e-03, 2.162156e-01, 5.391397e-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, 5.390286e-06, 2.267689e-07, 6.643303e-01
|
||||
2.400000e-01, 2.180396e+03, 1.249907e-03, 3.198126e-04, 1.417593e-03, 1.087844e-01, 7.680336e-03, 2.162101e-01, 5.389378e-06, 2.267349e-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, 2.267071e-07, 6.643338e-01
|
||||
2.500000e-03, 3.000239e+02, 6.059879e-03, 8.675300e-10, 7.996683e-12, 6.059759e-03, 1.940371e-10, 1.985034e-10, 1.195475e-07, 8.343552e-10, 9.878802e-01
|
||||
5.000000e-03, 3.000250e+02, 1.193617e-02, 7.356612e-10, 2.157060e-11, 1.193585e-02, 2.290195e-10, 1.092400e-09, 3.071082e-07, 1.002212e-08, 9.761277e-01
|
||||
7.500000e-03, 3.000278e+02, 1.763444e-02, 8.225595e-10, 3.758608e-11, 1.763382e-02, 3.098369e-10, 2.987078e-09, 5.739466e-07, 4.866774e-08, 9.647311e-01
|
||||
1.000000e-02, 3.000334e+02, 2.316015e-02, 1.021444e-09, 5.471475e-11, 2.315907e-02, 4.531217e-10, 6.863859e-09, 9.220532e-07, 1.594886e-07, 9.536797e-01
|
||||
1.250000e-02, 3.000436e+02, 2.851856e-02, 1.335316e-09, 7.578033e-11, 2.851680e-02, 6.749042e-10, 1.445175e-08, 1.347457e-06, 4.129529e-07, 9.429629e-01
|
||||
1.500000e-02, 3.000613e+02, 3.371484e-02, 1.794538e-09, 1.050222e-10, 3.371207e-02, 1.010073e-09, 2.872076e-08, 1.853122e-06, 9.132883e-07, 9.325703e-01
|
||||
1.750000e-02, 3.000907e+02, 3.875404e-02, 2.448089e-09, 1.463784e-10, 3.874978e-02, 1.513830e-09, 5.480903e-08, 2.454793e-06, 1.813143e-06, 9.224919e-01
|
||||
2.000000e-02, 3.001383e+02, 4.364114e-02, 3.364585e-09, 2.044444e-10, 4.363462e-02, 2.265799e-09, 1.016021e-07, 3.175615e-06, 3.340621e-06, 9.127176e-01
|
||||
2.250000e-02, 3.002134e+02, 4.838104e-02, 4.636386e-09, 2.852406e-10, 4.837116e-02, 3.374933e-09, 1.842780e-07, 4.040037e-06, 5.835334e-06, 9.032377e-01
|
||||
2.500000e-02, 3.003297e+02, 5.297865e-02, 6.385256e-09, 3.966830e-10, 5.296376e-02, 4.985874e-09, 3.283218e-07, 5.072651e-06, 9.792698e-06, 8.940424e-01
|
||||
2.750000e-02, 3.005068e+02, 5.743892e-02, 8.769561e-09, 5.491078e-10, 5.741665e-02, 7.285958e-09, 5.758052e-07, 6.299257e-06, 1.591987e-05, 8.851216e-01
|
||||
3.000000e-02, 3.007721e+02, 6.176692e-02, 1.199366e-08, 7.559338e-10, 6.173384e-02, 1.051131e-08, 9.950953e-07, 7.747765e-06, 2.520633e-05, 8.764653e-01
|
||||
3.250000e-02, 3.011637e+02, 6.596790e-02, 1.631947e-08, 1.034556e-09, 6.591917e-02, 1.495253e-08, 1.695685e-06, 9.448967e-06, 3.901035e-05, 8.680627e-01
|
||||
3.500000e-02, 3.017332e+02, 7.004742e-02, 2.208284e-08, 1.407610e-09, 6.997628e-02, 2.096064e-08, 2.850699e-06, 1.143763e-05, 5.916148e-05, 8.599028e-01
|
||||
3.750000e-02, 3.025499e+02, 7.401146e-02, 2.971642e-08, 1.904861e-09, 7.390857e-02, 2.895721e-08, 4.731055e-06, 1.375420e-05, 8.807769e-05, 8.519733e-01
|
||||
4.000000e-02, 3.037055e+02, 7.786657e-02, 3.978425e-08, 2.566143e-09, 7.771926e-02, 3.945477e-08, 7.757724e-06, 1.644752e-05, 1.288936e-04, 8.442610e-01
|
||||
4.250000e-02, 3.053196e+02, 8.162004e-02, 5.303534e-08, 3.446061e-09, 8.141131e-02, 5.309804e-08, 1.258297e-05, 1.957868e-05, 1.855921e-04, 8.367508e-01
|
||||
4.500000e-02, 3.075461e+02, 8.528008e-02, 7.048824e-08, 4.621646e-09, 8.498747e-02, 7.074173e-08, 2.021955e-05, 2.322664e-05, 2.631273e-04, 8.294257e-01
|
||||
4.750000e-02, 3.105814e+02, 8.885605e-02, 9.356730e-08, 6.204954e-09, 8.845028e-02, 9.358734e-08, 3.225204e-05, 2.749571e-05, 3.675121e-04, 8.222662e-01
|
||||
5.000000e-02, 3.146746e+02, 9.235863e-02, 1.243229e-07, 8.364075e-09, 9.180209e-02, 1.234141e-07, 5.119269e-05, 3.252552e-05, 5.058298e-04, 8.152495e-01
|
||||
5.250000e-02, 3.201395e+02, 9.580004e-02, 1.657925e-07, 1.135862e-08, 9.504520e-02, 1.629594e-07, 8.109906e-05, 3.850335e-05, 6.860847e-04, 8.083487e-01
|
||||
5.500000e-02, 3.273731e+02, 9.919422e-02, 2.226006e-07, 1.560076e-08, 9.818197e-02, 2.165459e-07, 1.286765e-04, 4.567865e-05, 9.167405e-04, 8.015323e-01
|
||||
5.750000e-02, 3.368808e+02, 1.025568e-01, 3.019831e-07, 2.176272e-08, 1.012152e-01, 2.911250e-07, 2.052999e-04, 5.437772e-05, 1.205659e-03, 7.947620e-01
|
||||
6.000000e-02, 3.493174e+02, 1.059046e-01, 4.156018e-07, 3.097233e-08, 1.041489e-01, 3.980464e-07, 3.308177e-04, 6.501397e-05, 1.557917e-03, 7.879919e-01
|
||||
6.250000e-02, 3.655578e+02, 1.092546e-01, 5.829768e-07, 4.518600e-08, 1.069891e-01, 5.561196e-07, 5.409052e-04, 7.808206e-05, 1.971575e-03, 7.811646e-01
|
||||
6.500000e-02, 3.868300e+02, 1.126189e-01, 8.387048e-07, 6.795765e-08, 1.097454e-01, 7.970741e-07, 9.017468e-04, 9.410903e-05, 2.429929e-03, 7.742083e-01
|
||||
6.750000e-02, 4.149963e+02, 1.159926e-01, 1.250345e-06, 1.062409e-07, 1.124312e-01, 1.175881e-06, 1.540858e-03, 1.134923e-04, 2.888078e-03, 7.670312e-01
|
||||
7.000000e-02, 4.532289e+02, 1.193149e-01, 1.973697e-06, 1.755166e-07, 1.150560e-01, 1.792526e-06, 2.718008e-03, 1.359889e-04, 3.251106e-03, 7.595200e-01
|
||||
7.250000e-02, 5.079408e+02, 1.223395e-01, 3.477319e-06, 3.185711e-07, 1.175833e-01, 2.843515e-06, 5.017498e-03, 1.588266e-04, 3.339462e-03, 7.515548e-01
|
||||
7.500000e-02, 5.955094e+02, 1.241388e-01, 7.820835e-06, 7.001175e-07, 1.197334e-01, 4.692420e-06, 9.996695e-03, 1.689300e-04, 2.833014e-03, 7.431160e-01
|
||||
7.750000e-02, 7.671746e+02, 1.211006e-01, 2.978614e-05, 3.153568e-06, 1.200592e-01, 7.651152e-06, 2.253988e-02, 1.329631e-04, 1.283312e-03, 7.348434e-01
|
||||
8.000000e-02, 2.151234e+03, 2.369449e-03, 8.757704e-04, 2.100083e-03, 6.361700e-02, 7.934651e-03, 1.641863e-01, 4.018027e-06, 1.545928e-07, 7.589126e-01
|
||||
8.250000e-02, 2.397452e+03, 4.211366e-03, 1.671128e-03, 3.521981e-03, 6.354659e-02, 1.318888e-02, 1.811128e-01, 6.086361e-06, 2.328978e-07, 7.327409e-01
|
||||
8.500000e-02, 2.570839e+03, 7.835676e-03, 3.680523e-03, 6.193069e-03, 6.243014e-02, 2.026049e-02, 1.924930e-01, 9.468085e-06, 3.675581e-07, 7.070973e-01
|
||||
8.750000e-02, 2.688516e+03, 1.256119e-02, 6.810434e-03, 9.460108e-03, 6.090786e-02, 2.732936e-02, 1.993846e-01, 1.247710e-05, 4.845760e-07, 6.835335e-01
|
||||
9.000000e-02, 2.771631e+03, 1.755837e-02, 1.056813e-02, 1.271013e-02, 5.929739e-02, 3.348252e-02, 2.033810e-01, 1.483531e-05, 5.740648e-07, 6.629870e-01
|
||||
9.250000e-02, 2.832451e+03, 2.234194e-02, 1.450702e-02, 1.565467e-02, 5.773215e-02, 3.854906e-02, 2.055367e-01, 1.660590e-05, 6.400121e-07, 6.456612e-01
|
||||
9.500000e-02, 2.877833e+03, 2.664824e-02, 1.829596e-02, 1.818001e-02, 5.629868e-02, 4.259314e-02, 2.065478e-01, 1.790418e-05, 6.876355e-07, 6.314176e-01
|
||||
9.750000e-02, 2.911766e+03, 3.032983e-02, 2.169835e-02, 2.025332e-02, 5.506648e-02, 4.573623e-02, 2.068989e-01, 1.883985e-05, 7.215106e-07, 6.199973e-01
|
||||
1.000000e-01, 2.936683e+03, 3.330258e-02, 2.454756e-02, 2.187841e-02, 5.409153e-02, 4.810192e-02, 2.069382e-01, 1.950499e-05, 7.453358e-07, 6.111196e-01
|
||||
1.025000e-01, 2.954131e+03, 3.552157e-02, 2.673174e-02, 2.307503e-02, 5.341668e-02, 4.979884e-02, 2.069163e-01, 1.997244e-05, 7.619765e-07, 6.045191e-01
|
||||
1.050000e-01, 2.965134e+03, 3.697064e-02, 2.818578e-02, 2.386900e-02, 5.307292e-02, 5.091625e-02, 2.070084e-01, 2.029707e-05, 7.735589e-07, 5.999559e-01
|
||||
1.075000e-01, 2.970392e+03, 3.765773e-02, 2.888686e-02, 2.428757e-02, 5.308141e-02, 5.152406e-02, 2.073291e-01, 2.051773e-05, 7.815702e-07, 5.972119e-01
|
||||
1.100000e-01, 2.970403e+03, 3.761259e-02, 2.885099e-02, 2.435751e-02, 5.345544e-02, 5.167475e-02, 2.079424e-01, 2.065949e-05, 7.869535e-07, 5.960849e-01
|
||||
1.125000e-01, 2.965533e+03, 3.688521e-02, 2.812913e-02, 2.410480e-02, 5.420205e-02, 5.140620e-02, 2.088704e-01, 2.073571e-05, 7.901963e-07, 5.963807e-01
|
||||
1.150000e-01, 2.956063e+03, 3.554413e-02, 2.680231e-02, 2.355508e-02, 5.532284e-02, 5.074515e-02, 2.101006e-01, 2.075013e-05, 7.914106e-07, 5.979084e-01
|
||||
1.175000e-01, 2.942222e+03, 3.367439e-02, 2.497544e-02, 2.273485e-02, 5.681404e-02, 4.971109e-02, 2.115924e-01, 2.069870e-05, 7.904114e-07, 6.004764e-01
|
||||
1.200000e-01, 2.924208e+03, 3.137467e-02, 2.277000e-02, 2.167270e-02, 5.866584e-02, 4.832032e-02, 2.132834e-01, 2.057162e-05, 7.867932e-07, 6.038917e-01
|
||||
1.225000e-01, 2.902211e+03, 2.875354e-02, 2.031590e-02, 2.040076e-02, 6.086115e-02, 4.659025e-02, 2.150963e-01, 2.035540e-05, 7.800123e-07, 6.079610e-01
|
||||
1.250000e-01, 2.876425e+03, 2.592483e-02, 1.774295e-02, 1.895575e-02, 6.337402e-02, 4.454343e-02, 2.169446e-01, 2.003519e-05, 7.694760e-07, 6.124936e-01
|
||||
1.275000e-01, 2.847074e+03, 2.300215e-02, 1.517250e-02, 1.737955e-02, 6.616821e-02, 4.221117e-02, 2.187402e-01, 1.959737e-05, 7.546399e-07, 6.173059e-01
|
||||
1.300000e-01, 2.814421e+03, 2.009302e-02, 1.271000e-02, 1.571896e-02, 6.919621e-02, 3.963612e-02, 2.203995e-01, 1.903235e-05, 7.351084e-07, 6.222264e-01
|
||||
1.325000e-01, 2.778794e+03, 1.729308e-02, 1.043917e-02, 1.402435e-02, 7.239938e-02, 3.687350e-02, 2.218501e-01, 1.833720e-05, 7.107294e-07, 6.271014e-01
|
||||
1.350000e-01, 2.740599e+03, 1.468106e-02, 8.418330e-03, 1.234715e-02, 7.570964e-02, 3.399018e-02, 2.230355e-01, 1.751781e-05, 6.816687e-07, 6.317999e-01
|
||||
1.375000e-01, 2.700335e+03, 1.231511e-02, 6.679461e-03, 1.073646e-02, 7.905270e-02, 3.106179e-02, 2.239197e-01, 1.658997e-05, 6.484480e-07, 6.362176e-01
|
||||
1.400000e-01, 2.658593e+03, 1.023118e-02, 5.229978e-03, 9.235160e-03, 8.235288e-02, 2.816756e-02, 2.244884e-01, 1.557897e-05, 6.119327e-07, 6.402787e-01
|
||||
1.425000e-01, 2.616054e+03, 8.443428e-03, 4.056886e-03, 7.876279e-03, 8.553867e-02, 2.538380e-02, 2.247491e-01, 1.451752e-05, 5.732636e-07, 6.439367e-01
|
||||
1.450000e-01, 2.573458e+03, 6.946829e-03, 3.132524e-03, 6.680642e-03, 8.854826e-02, 2.277708e-02, 2.247289e-01, 1.344220e-05, 5.337419e-07, 6.471718e-01
|
||||
1.475000e-01, 2.531565e+03, 5.721338e-03, 2.420859e-03, 5.656185e-03, 9.133373e-02, 2.039846e-02, 2.244692e-01, 1.238922e-05, 4.946855e-07, 6.499874e-01
|
||||
1.500000e-01, 2.491110e+03, 4.736927e-03, 1.883241e-03, 4.799188e-03, 9.386344e-02, 1.828011e-02, 2.240209e-01, 1.139037e-05, 4.572897e-07, 6.524043e-01
|
||||
1.525000e-01, 2.452739e+03, 3.958612e-03, 1.482831e-03, 4.096963e-03, 9.612205e-02, 1.643484e-02, 2.234382e-01, 1.047006e-05, 4.225167e-07, 6.544556e-01
|
||||
1.550000e-01, 2.416978e+03, 3.350735e-03, 1.187352e-03, 3.531222e-03, 9.810869e-02, 1.485834e-02, 2.227727e-01, 9.643954e-06, 3.910348e-07, 6.561809e-01
|
||||
1.575000e-01, 2.384198e+03, 2.880028e-03, 9.702726e-04, 3.081317e-03, 9.983382e-02, 1.353332e-02, 2.220703e-01, 8.919197e-06, 3.632072e-07, 6.576217e-01
|
||||
1.600000e-01, 2.354611e+03, 2.517395e-03, 8.108190e-04, 2.726777e-03, 1.013157e-01, 1.243423e-02, 2.213678e-01, 8.295693e-06, 3.391227e-07, 6.588186e-01
|
||||
1.625000e-01, 2.328280e+03, 2.238587e-03, 6.933053e-04, 2.448947e-03, 1.025773e-01, 1.153172e-02, 2.206931e-01, 7.768017e-06, 3.186522e-07, 6.598089e-01
|
||||
1.650000e-01, 2.305145e+03, 2.024116e-03, 6.061860e-04, 2.231798e-03, 1.036434e-01, 1.079602e-02, 2.200649e-01, 7.327368e-06, 3.015151e-07, 6.606260e-01
|
||||
1.675000e-01, 2.285045e+03, 1.858725e-03, 5.411038e-04, 2.062115e-03, 1.045387e-01, 1.019924e-02, 2.194943e-01, 6.963257e-06, 2.873432e-07, 6.612986e-01
|
||||
1.700000e-01, 2.267758e+03, 1.730694e-03, 4.920647e-04, 1.929319e-03, 1.052867e-01, 9.716588e-03, 2.189863e-01, 6.664805e-06, 2.757340e-07, 6.618514e-01
|
||||
1.725000e-01, 2.253017e+03, 1.631121e-03, 4.547835e-04, 1.825109e-03, 1.059090e-01, 9.326852e-03, 2.185413e-01, 6.421605e-06, 2.662903e-07, 6.623051e-01
|
||||
1.750000e-01, 2.240543e+03, 1.553291e-03, 4.261927e-04, 1.743054e-03, 1.064249e-01, 9.012310e-03, 2.181567e-01, 6.224231e-06, 2.586453e-07, 6.626770e-01
|
||||
1.775000e-01, 2.230055e+03, 1.492149e-03, 4.040851e-04, 1.678204e-03, 1.068513e-01, 8.758419e-03, 2.178279e-01, 6.064459e-06, 2.524750e-07, 6.629816e-01
|
||||
1.800000e-01, 2.221285e+03, 1.443883e-03, 3.868611e-04, 1.626759e-03, 1.072028e-01, 8.553370e-03, 2.175493e-01, 5.935312e-06, 2.475032e-07, 6.632308e-01
|
||||
1.825000e-01, 2.213985e+03, 1.405610e-03, 3.733508e-04, 1.585803e-03, 1.074919e-01, 8.387639e-03, 2.173150e-01, 5.830980e-06, 2.434994e-07, 6.634346e-01
|
||||
1.850000e-01, 2.207933e+03, 1.375138e-03, 3.626898e-04, 1.553087e-03, 1.077294e-01, 8.253566e-03, 2.171191e-01, 5.746692e-06, 2.402745e-07, 6.636011e-01
|
||||
1.875000e-01, 2.202931e+03, 1.350789e-03, 3.542334e-04, 1.526876e-03, 1.079241e-01, 8.145004e-03, 2.169560e-01, 5.678567e-06, 2.376754e-07, 6.637371e-01
|
||||
1.900000e-01, 2.198807e+03, 1.331269e-03, 3.474952e-04, 1.505818e-03, 1.080835e-01, 8.057019e-03, 2.168209e-01, 5.623467e-06, 2.355785e-07, 6.638481e-01
|
||||
1.925000e-01, 2.195415e+03, 1.315578e-03, 3.421052e-04, 1.488861e-03, 1.082140e-01, 7.985648e-03, 2.167093e-01, 5.578864e-06, 2.338849e-07, 6.639387e-01
|
||||
1.950000e-01, 2.192629e+03, 1.302933e-03, 3.377794e-04, 1.475176e-03, 1.083207e-01, 7.927707e-03, 2.166173e-01, 5.542725e-06, 2.325154e-07, 6.640126e-01
|
||||
1.975000e-01, 2.190343e+03, 1.292722e-03, 3.342977e-04, 1.464113e-03, 1.084079e-01, 7.880631e-03, 2.165416e-01, 5.513416e-06, 2.314066e-07, 6.640729e-01
|
||||
2.000000e-01, 2.188471e+03, 1.284462e-03, 3.314887e-04, 1.455154e-03, 1.084792e-01, 7.842356e-03, 2.164795e-01, 5.489626e-06, 2.305079e-07, 6.641221e-01
|
||||
2.025000e-01, 2.186937e+03, 1.277769e-03, 3.292177e-04, 1.447889e-03, 1.085374e-01, 7.811216e-03, 2.164285e-01, 5.470299e-06, 2.297786e-07, 6.641623e-01
|
||||
2.050000e-01, 2.185683e+03, 1.272338e-03, 3.273784e-04, 1.441992e-03, 1.085850e-01, 7.785866e-03, 2.163867e-01, 5.454585e-06, 2.291863e-07, 6.641951e-01
|
||||
2.075000e-01, 2.184657e+03, 1.267927e-03, 3.258866e-04, 1.437198e-03, 1.086238e-01, 7.765219e-03, 2.163525e-01, 5.441800e-06, 2.287049e-07, 6.642218e-01
|
||||
2.100000e-01, 2.183817e+03, 1.264341e-03, 3.246751e-04, 1.433300e-03, 1.086555e-01, 7.748394e-03, 2.163245e-01, 5.431390e-06, 2.283131e-07, 6.642436e-01
|
||||
2.125000e-01, 2.183131e+03, 1.261423e-03, 3.236902e-04, 1.430126e-03, 1.086814e-01, 7.734678e-03, 2.163016e-01, 5.422911e-06, 2.279942e-07, 6.642614e-01
|
||||
2.150000e-01, 2.182570e+03, 1.259046e-03, 3.228889e-04, 1.427541e-03, 1.087025e-01, 7.723492e-03, 2.162829e-01, 5.416000e-06, 2.277345e-07, 6.642760e-01
|
||||
2.175000e-01, 2.182112e+03, 1.257110e-03, 3.222363e-04, 1.425434e-03, 1.087198e-01, 7.714366e-03, 2.162675e-01, 5.410366e-06, 2.275227e-07, 6.642879e-01
|
||||
2.200000e-01, 2.181737e+03, 1.255531e-03, 3.217047e-04, 1.423716e-03, 1.087339e-01, 7.706920e-03, 2.162550e-01, 5.405770e-06, 2.273501e-07, 6.642976e-01
|
||||
2.225000e-01, 2.181431e+03, 1.254244e-03, 3.212713e-04, 1.422315e-03, 1.087455e-01, 7.700842e-03, 2.162448e-01, 5.402020e-06, 2.272093e-07, 6.643055e-01
|
||||
2.250000e-01, 2.181181e+03, 1.253194e-03, 3.209178e-04, 1.421171e-03, 1.087549e-01, 7.695880e-03, 2.162364e-01, 5.398960e-06, 2.270944e-07, 6.643119e-01
|
||||
2.275000e-01, 2.180977e+03, 1.252337e-03, 3.206294e-04, 1.420238e-03, 1.087626e-01, 7.691829e-03, 2.162295e-01, 5.396462e-06, 2.270006e-07, 6.643172e-01
|
||||
2.300000e-01, 2.180810e+03, 1.251637e-03, 3.203941e-04, 1.419477e-03, 1.087689e-01, 7.688520e-03, 2.162240e-01, 5.394422e-06, 2.269241e-07, 6.643215e-01
|
||||
2.325000e-01, 2.180673e+03, 1.251066e-03, 3.202020e-04, 1.418855e-03, 1.087740e-01, 7.685818e-03, 2.162194e-01, 5.392756e-06, 2.268616e-07, 6.643251e-01
|
||||
2.350000e-01, 2.180561e+03, 1.250599e-03, 3.200452e-04, 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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -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;
|
||||
|
|
|
|||
|
|
@ -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
|
||||
{
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
|
|
|
|||
|
|
@ -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);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -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);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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 <not implemented>
|
||||
|
||||
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
|
||||
------------- ------------ ------------
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -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, 1.10048, 0.0415828, 1.10048, 1.10048, 0.968581
|
||||
2.86603, 1.69294, 1.1305, 0.0532709, 1.1305, 1.1305, 0.9656
|
||||
2.97521, 1.72488, 1.16219, 0.065278, 1.16219, 1.16219, 0.962434
|
||||
3.08642, 1.75682, 1.19565, 0.0776024, 1.19565, 1.19565, 0.959078
|
||||
3.19967, 1.78876, 1.23096, 0.0902423, 1.23096, 1.23096, 0.955525
|
||||
3.31497, 1.82071, 1.26822, 0.103196, 1.26822, 1.26822, 0.951771
|
||||
3.4323, 1.85265, 1.30756, 0.116462, 1.30756, 1.30756, 0.947809
|
||||
3.55168, 1.88459, 1.34908, 0.130038, 1.34908, 1.34908, 0.943635
|
||||
3.67309, 1.91653, 1.39291, 0.143924, 1.39291, 1.39291, 0.939242
|
||||
3.79655, 1.94847, 1.43919, 0.158117, 1.43919, 1.43919, 0.934628
|
||||
3.92205, 1.98042, 1.48805, 0.172617, 1.48805, 1.48805, 0.929785
|
||||
4.04959, 2.01236, 1.53965, 0.187422, 1.53965, 1.53965, 0.924711
|
||||
4.17917, 2.0443, 1.59416, 0.202531, 1.59416, 1.59416, 0.9194
|
||||
4.31078, 2.07624, 1.65174, 0.217942, 1.65174, 1.65174, 0.913848
|
||||
4.44444, 2.10819, 1.7126, 0.233655, 1.7126, 1.7126, 0.908052
|
||||
4.58014, 2.14013, 1.77692, 0.249669, 1.77692, 1.77692, 0.902008
|
||||
4.71789, 2.17207, 1.84494, 0.265982, 1.84494, 1.84494, 0.895712
|
||||
4.85767, 2.20401, 1.91687, 0.282593, 1.91687, 1.91687, 0.889163
|
||||
4.99949, 2.23595, 1.99298, 0.299502, 1.99298, 1.99298, 0.882356
|
||||
5.14335, 2.2679, 2.07352, 0.316708, 2.07352, 2.07352, 0.875291
|
||||
5.28926, 2.29984, 2.15878, 0.334209, 2.15878, 2.15878, 0.867964
|
||||
5.4372, 2.33178, 2.24908, 0.352005, 2.24908, 2.24908, 0.860376
|
||||
5.58718, 2.36372, 2.34474, 0.370095, 2.34474, 2.34474, 0.852524
|
||||
5.73921, 2.39566, 2.44612, 0.388478, 2.44612, 2.44612, 0.844408
|
||||
5.89328, 2.42761, 2.5536, 0.407153, 2.5536, 2.5536, 0.836029
|
||||
6.04938, 2.45955, 2.6676, 0.42612, 2.6676, 2.6676, 0.827385
|
||||
6.20753, 2.49149, 2.78855, 0.445378, 2.78855, 2.78855, 0.81848
|
||||
6.36772, 2.52343, 2.91693, 0.464926, 2.91693, 2.91693, 0.809313
|
||||
6.52995, 2.55538, 3.05326, 0.484764, 3.05326, 3.05326, 0.799887
|
||||
6.69421, 2.58732, 3.1981, 0.504891, 3.1981, 3.1981, 0.790203
|
||||
6.86052, 2.61926, 3.35202, 0.525307, 3.35202, 3.35202, 0.780267
|
||||
7.02887, 2.6512, 3.51568, 0.54601, 3.51568, 3.51568, 0.770079
|
||||
7.19927, 2.68314, 3.68978, 0.567, 3.68978, 3.68978, 0.759646
|
||||
7.3717, 2.71509, 3.87505, 0.588277, 3.87505, 3.87505, 0.748971
|
||||
7.54617, 2.74703, 4.07231, 0.60984, 4.07231, 4.07231, 0.73806
|
||||
7.72268, 2.77897, 4.28242, 0.631689, 4.28242, 4.28242, 0.726919
|
||||
7.90123, 2.81091, 4.50633, 0.653823, 4.50633, 4.50633, 0.715554
|
||||
8.08183, 2.84286, 4.74506, 0.676242, 4.74506, 4.74506, 0.703972
|
||||
8.26446, 2.8748, 4.9997, 0.698944, 4.9997, 4.9997, 0.692182
|
||||
8.44914, 2.90674, 5.27146, 0.721931, 5.27146, 5.27146, 0.68019
|
||||
8.63585, 2.93868, 5.56161, 0.745201, 5.56161, 5.56161, 0.668006
|
||||
8.82461, 2.97062, 5.87156, 0.768753, 5.87156, 5.87156, 0.65564
|
||||
9.01541, 3.00257, 6.20281, 0.792588, 6.20281, 6.20281, 0.6431
|
||||
9.20824, 3.03451, 6.557, 0.816705, 6.557, 6.557, 0.630399
|
||||
9.40312, 3.06645, 6.93592, 0.841104, 6.93592, 6.93592, 0.617546
|
||||
9.60004, 3.09839, 7.34149, 0.865784, 7.34149, 7.34149, 0.604553
|
||||
9.799, 3.13034, 7.77581, 0.890746, 7.77581, 7.77581, 0.591432
|
||||
10, 3.16228, 8.24114, 0.915987, 8.24114, 8.24114, 0.578195
|
||||
|
|
|
|||
|
|
|
@ -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, 0.620879, 4.17714, 4.17714, 0.653747
|
||||
9.60004, 3.09839, 4.40102, 0.643553, 4.40102, 4.40102, 0.641005
|
||||
9.799, 3.13034, 4.64001, 0.666519, 4.64001, 4.64001, 0.6281
|
||||
10, 3.16228, 4.89527, 0.689776, 4.89527, 4.89527, 0.615045
|
||||
3.92205, 1.98042, 1.06525, 0.0274533, 1.06525, 1.06525, 0.945949
|
||||
4.04959, 2.01236, 1.09609, 0.039847, 1.09609, 1.09609, 0.941536
|
||||
4.17917, 2.0443, 1.12864, 0.0525574, 1.12864, 1.12864, 0.936895
|
||||
4.31078, 2.07624, 1.16301, 0.0655832, 1.16301, 1.16301, 0.932021
|
||||
4.44444, 2.10819, 1.19929, 0.0789235, 1.19929, 1.19929, 0.926908
|
||||
4.58014, 2.14013, 1.23759, 0.092577, 1.23759, 1.23759, 0.921552
|
||||
4.71789, 2.17207, 1.27803, 0.106543, 1.27803, 1.27803, 0.915949
|
||||
4.85767, 2.20401, 1.32075, 0.12082, 1.32075, 1.32075, 0.910094
|
||||
4.99949, 2.23595, 1.36586, 0.135407, 1.36586, 1.36586, 0.903985
|
||||
5.14335, 2.2679, 1.41352, 0.150303, 1.41352, 1.41352, 0.897618
|
||||
5.28926, 2.29984, 1.46389, 0.165507, 1.46389, 1.46389, 0.89099
|
||||
5.4372, 2.33178, 1.51712, 0.181019, 1.51712, 1.51712, 0.884098
|
||||
5.58718, 2.36372, 1.57339, 0.196837, 1.57339, 1.57339, 0.87694
|
||||
5.73921, 2.39566, 1.6329, 0.212961, 1.6329, 1.6329, 0.869515
|
||||
5.89328, 2.42761, 1.69586, 0.229389, 1.69586, 1.69586, 0.86182
|
||||
6.04938, 2.45955, 1.76247, 0.246122, 1.76247, 1.76247, 0.853855
|
||||
6.20753, 2.49149, 1.83298, 0.263157, 1.83298, 1.83298, 0.845619
|
||||
6.36772, 2.52343, 1.90764, 0.280496, 1.90764, 1.90764, 0.837113
|
||||
6.52995, 2.55538, 1.98671, 0.298135, 1.98671, 1.98671, 0.828336
|
||||
6.69421, 2.58732, 2.0705, 0.316076, 2.0705, 2.0705, 0.819291
|
||||
6.86052, 2.61926, 2.15932, 0.334317, 2.15932, 2.15932, 0.809978
|
||||
7.02887, 2.6512, 2.2535, 0.352858, 2.2535, 2.2535, 0.800399
|
||||
7.19927, 2.68314, 2.35341, 0.371697, 2.35341, 2.35341, 0.790558
|
||||
7.3717, 2.71509, 2.45943, 0.390835, 2.45943, 2.45943, 0.780457
|
||||
7.54617, 2.74703, 2.572, 0.410271, 2.572, 2.572, 0.7701
|
||||
7.72268, 2.77897, 2.69156, 0.430004, 2.69156, 2.69156, 0.759493
|
||||
7.90123, 2.81091, 2.8186, 0.450033, 2.8186, 2.8186, 0.748639
|
||||
8.08183, 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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue