def test_ionic_strength(self):
# parameters in [molality mol/kg, ionic strength]
param = np.array([[0.1, 0.1], [0.25, 0.25], [0.50, 0.50], [0.75, 0.75],
[1, 1], [2, 2], [3, 3]])
# testing params up to a precision of 10^-6
salt_kcl = kcl.KClPropertiesPabalanPitzer(300)
test_vals = np.allclose(salt_kcl.ionic_strength(param[:, 0]),
param[:, 1], 0, 1e-6)
self.assertTrue(test_vals)
def test_p_fun_gamma(self):
# parameters in [ionic strength, p_fun_gamma]
param = np.array([[0.1, 0.5973924753], [0.25, 0.4481808382],
[0.50, 0.3280905085], [0.75, 0.260674695],
[1, 0.2161661792], [2, 0.1262676179],
[3, 0.08733961077]])
# testing params up to a precision of 10^-6
salt_kcl = kcl.KClPropertiesPabalanPitzer(300)
test_vals = np.allclose(salt_kcl.p_fun_gamma(2, param[:, 0]),
param[:, 1], 0, 1e-6)
self.assertTrue(test_vals)
def test_h_fun_gamma(self):
# parameters in [ionic strength, h_fun_gamma]
param = np.array([[0.1, 0.765407667], [0.25, 1.095839382],
[0.50, 1.406507087], [0.75, 1.612303325],
[1, 1.768641055], [2, 2.177956004], [3,
2.436684943]])
# testing params up to a precision of 10^-6
salt_kcl = kcl.KClPropertiesPabalanPitzer(300)
test_vals = np.allclose(salt_kcl.h_fun_gamma(param[:, 0]), param[:, 1],
0, 1e-6)
self.assertTrue(test_vals)
def test_h_fun(self):
# parameters in [ionic strength, h_fun]
param = np.array([[0.1, 0.1340424057], [0.25, 0.1958348455],
[0.50, 0.2559957171], [0.75, 0.296905218],
[1, 0.3285239002], [2, 0.413400379],
[3, 0.4685124111]])
# testing params up to a precision of 10^-6
salt_kcl = kcl.KClPropertiesPabalanPitzer(300)
test_vals = np.allclose(salt_kcl.h_fun(param[:, 0]), param[:, 1], 0,
1e-6)
self.assertTrue(test_vals)
def test_log_gamma(self):
# parameters in [temperature (C), molality, activity coefficient]
param = np.array([[25, 1, 0.605], [25, 0.1, 0.768], [25, 0.5, 0.650],
[25, 0.3, 0.687], [25, 2.0, 0.574], [50, 3.0, 0.584],
[50, 0.5, 0.646]])
# converting to [temperature (K), molality, activity coefficient]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
# testing params up to a precision of 10^-3
salt_kcl = kcl.KClPropertiesPabalanPitzer(param[:, 0],
1 / un.atm_2_bar(1))
test_vals = np.allclose(np.exp(salt_kcl.log_gamma(param[:, 1])),
param[:, 2], 0, 1e-3)
self.assertTrue(
test_vals,
str(np.exp(salt_kcl.log_gamma(param[:, 1]))) + " & " +
str(param[:, 2]))
def test_osmotic_coeff(self):
# parameters in [temperature (C), molality, osmotic coefficient]
param = np.array([[25, 1, 0.899], [25, 0.1, 0.927], [25, 0.5, 0.901],
[25, 0.3, 0.907], [25, 2, 0.914], [50, 3, 0.954],
[50, 0.5, 0.903]])
# converting to [temperature (K), molality, osmotic coefficient]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
# testing params up to a precision of 10^-3
salt_kcl = kcl.KClPropertiesPabalanPitzer(param[:, 0],
1 / un.atm_2_bar(1))
test_vals = np.allclose(salt_kcl.osmotic_coeff(param[:, 1]),
param[:, 2], 0, 1e-3)
self.assertTrue(
test_vals,
str(salt_kcl.osmotic_coeff(param[:, 1])) + " & " +
str(param[:, 2]))
def test_apparent_molal_enthalpy(self):
# parameters in [temperature (C), molality, apparent relative molal enthalpy (kJ/mol)]
param = np.array([[25, 1.0, -0.06], [25, 0.1, 0.34], [25, 0.5, 0.24],
[25, 0.3, 0.33], [25, 2.0, -0.67], [25, 3.0, -1.21],
[50, 0.5, 0.79], [50, 3.0, 0.30], [50, 0.1, 0.59],
[50, 0.3, 0.75]])
# converting to [temperature (K), molality, apparent relative molal enthalpy (kJ/mol)]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
# testing params up to a precision of 10^-2
salt_kcl = kcl.KClPropertiesPabalanPitzer(param[:, 0],
(1 / un.atm_2_bar(1)))
test_vals = np.allclose(
salt_kcl.apparent_molal_enthalpy(param[:, 1]) / 1e3, param[:, 2],
0, 1e-2)
self.assertTrue(
test_vals,
str(salt_kcl.apparent_molal_enthalpy(param[:, 1]) / 1e3) + " & " +
str(param[:, 2]))
def test_molar_vol(self):
# parameters in [temperature (C), pressure (bar), molality, molar volume cm^3/mol]
param = np.array([[0, 196.62, 0.3331, 26.280],
[0, 196.62, 0.5009, 26.573],
[0, 196.62, 0.6693, 26.856],
[0, 196.62, 0.8360, 26.976],
[25, 196.62, 0.3331, 28.873],
[25, 196.62, 0.5009, 29.104],
[25, 196.62, 0.6693, 29.258],
[50, 196.62, 0.3331, 29.757],
[50, 196.62, 0.5009, 29.968],
[50, 196.62, 0.6693, 30.125]])
# converting to [temperature (K), pressure (atm), molality, molar volume m^3/mol]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
param[:, 1] = param[:, 1] / un.atm_2_bar(1)
param[:, 3] = param[:, 3] / 1e6
# testing params up to a precision of 10^-9
salt_kcl = kcl.KClPropertiesPabalanPitzer(param[:, 0], param[:, 1])
test_vals = np.allclose(salt_kcl.molar_vol(param[:, 2]), param[:, 3],
0, 1e-9)
self.assertTrue(
test_vals,
str(salt_kcl.molar_vol(param[:, 2])) + " & " + str(param[:, 3]))
def test_stoichiometry_coeffs(self):
# parameters in stoichiometry coefficient[nu = 2, nu_prod = 1, z_prod = 1, nz_prod_plus = 1]
param = np.array([2, 1, 1, 1])
salt_kcl = kcl.KClPropertiesPabalanPitzer(300)
test_vals = np.allclose(salt_kcl.mat, param, 0, 1e-6)
self.assertTrue(test_vals)