pyEQL 0.5.2__py3-none-any.whl → 1.1.0__py3-none-any.whl

pyEQL/tests/test_effective_pitzer.py

@@ -1,276 +0,0 @@
-"""
-pyEQL test suite for Effective Pitzer Model
-===========================================
-
-This file contains tests for the Effective Pitzer Model
-implemented in pyEQL.
-
-The Effective Pitzer Model is described in Mistry et al.
-(DOI: 10.1016/j.desal.2013.03.015). The paper validates
-the model by showing the calculated activity coefficients
-for each component of synthetic seawater (composition
-given in Table 2 of the paper). The mock seawater
-has a mass ratio of NaCl:MgCl2:Na2SO4:CaCl2:KCl
-of 24.53:5.20:4.09:1.16:0.695, and the total
-salinity is varied.
-
-        MW	    g/L	    mol/L
-NaCl	58.44	24.53	0.419746749
-MgCl2	95.2	5.2	    0.054621849
-Na2SO4	142	    4.09	0.028802817
-CaCl2	110.98	1.16	0.010452334
-KCl	    74.55	0.0695	0.00093226
-
-The total molality is 0.515 mol salts/kg
-
-This test suite replicates that synthetic seawter and then
-confirms that pyEQL's output of activity and fugacity
-coefficients matches that given by the authors.
-
-pyEQL probably uses different pitzer parameters than
-the paper, so perfect accuracy is not expected.
-
-"""
-
-import pyEQL
-import unittest
-
-
-class Test_effective_pitzer(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    test osmotic coefficient based on the Pitzer model
-    ------------------------------------------------
-
-    """
-
-    def setUp(self):
-        # relative error tolerance for assertWithinExperimentalError
-        self.tol = 0.15
-
-    def mock_seawater(self, multiple):
-        """
-        Create a solution of mock seawater.
-        Multiple is a scale factor by which the base
-        composition (regular seawater) is scaled.
-        """
-        s1 = pyEQL.Solution(
-            [
-                ["Na+", str(multiple * 0.4197 + multiple * 2 * 0.0288) + "mol/L"],
-                [
-                    "Cl-",
-                    str(
-                        multiple * 0.4197
-                        + multiple * 2 * 0.0546
-                        + multiple * 2 * 0.01045
-                        + multiple * 0.00093
-                    )
-                    + "mol/L",
-                ],
-                ["Mg+2", str(multiple * 0.0546) + "mol/L"],
-                ["SO4-2", str(multiple * 0.0288) + "mol/L"],
-                ["Ca+2", str(multiple * 0.01045) + "mol/L"],
-                ["K+", str(multiple * 0.00093) + "mol/L"],
-            ]
-        )
-        return s1
-
-    def test_effective_pitzer_nacl_activity(self):
-        # test the activity coefficient of NaCl
-        # corresponds to 0.515m, 1.03m, 2.58m, and 4.1m
-        multiple = [1, 2, 5, 8]
-        expected = [0.7, 0.7, 0.8, 1.1]
-
-        # import the parameters database
-        from pyEQL import paramsDB as db
-
-        for item in range(len(multiple)):
-            s1 = self.mock_seawater(multiple[item])
-            Salt = pyEQL.salt_ion_match.Salt("Na+", "Cl-")
-            db.search_parameters(Salt.formula)
-            param = db.get_parameter(Salt.formula, "pitzer_parameters_activity")
-            alpha1 = 2
-            alpha2 = 0
-            molality = Salt.get_effective_molality(s1.get_ionic_strength())
-            temperature = str(s1.get_temperature())
-
-            activity_coefficient = pyEQL.activity_correction.get_activity_coefficient_pitzer(
-                s1.get_ionic_strength(),
-                molality,
-                alpha1,
-                alpha2,
-                param.get_value()[0],
-                param.get_value()[1],
-                param.get_value()[2],
-                param.get_value()[3],
-                Salt.z_cation,
-                Salt.z_anion,
-                Salt.nu_cation,
-                Salt.nu_anion,
-                temperature,
-            )
-
-            # convert the result to a rational activity coefficient
-            result = activity_coefficient * (
-                1
-                + pyEQL.unit("0.018 kg/mol")
-                * s1.get_total_moles_solute()
-                / s1.get_solvent_mass()
-            )
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_effective_pitzer_mgcl2_activity(self):
-        # test the activity coefficient of MgCl2
-        # corresponds to 0.515m, 1.03m, 2.58m, and 4.1m
-        multiple = [1, 2, 5, 8]
-        expected = [0.5, 0.5, 0.67, 1.15]
-
-        # import the parameters database
-        from pyEQL import paramsDB as db
-
-        for item in range(len(multiple)):
-            s1 = self.mock_seawater(multiple[item])
-            Salt = pyEQL.salt_ion_match.Salt("Mg+2", "Cl-")
-            db.search_parameters(Salt.formula)
-            param = db.get_parameter(Salt.formula, "pitzer_parameters_activity")
-            alpha1 = 2
-            alpha2 = 0
-            molality = Salt.get_effective_molality(s1.get_ionic_strength())
-            temperature = str(s1.get_temperature())
-
-            activity_coefficient = pyEQL.activity_correction.get_activity_coefficient_pitzer(
-                s1.get_ionic_strength(),
-                molality,
-                alpha1,
-                alpha2,
-                param.get_value()[0],
-                param.get_value()[1],
-                param.get_value()[2],
-                param.get_value()[3],
-                Salt.z_cation,
-                Salt.z_anion,
-                Salt.nu_cation,
-                Salt.nu_anion,
-                temperature,
-            )
-
-            # convert the result to a rational activity coefficient
-            result = activity_coefficient * (
-                1
-                + pyEQL.unit("0.018 kg/mol")
-                * s1.get_total_moles_solute()
-                / s1.get_solvent_mass()
-            )
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_effective_pitzer_KCl_activity(self):
-        # test the activity coefficient of KCl
-        # corresponds to 0.515m, 1.03m, 2.58m, and 4.1m
-        multiple = [1, 2, 5, 8]
-        expected = [0.65, 0.61, 0.65, 0.7]
-
-        # import the parameters database
-        from pyEQL import paramsDB as db
-
-        for item in range(len(multiple)):
-            s1 = self.mock_seawater(multiple[item])
-            Salt = pyEQL.salt_ion_match.Salt("K+", "Cl-")
-            db.search_parameters(Salt.formula)
-            param = db.get_parameter(Salt.formula, "pitzer_parameters_activity")
-            alpha1 = 2
-            alpha2 = 0
-            molality = Salt.get_effective_molality(s1.get_ionic_strength())
-            temperature = str(s1.get_temperature())
-
-            activity_coefficient = pyEQL.activity_correction.get_activity_coefficient_pitzer(
-                s1.get_ionic_strength(),
-                molality,
-                alpha1,
-                alpha2,
-                param.get_value()[0],
-                param.get_value()[1],
-                param.get_value()[2],
-                param.get_value()[3],
-                Salt.z_cation,
-                Salt.z_anion,
-                Salt.nu_cation,
-                Salt.nu_anion,
-                temperature,
-            )
-
-            # convert the result to a rational activity coefficient
-            result = activity_coefficient * (
-                1
-                + pyEQL.unit("0.018 kg/mol")
-                * s1.get_total_moles_solute()
-                / s1.get_solvent_mass()
-            )
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    @unittest.expectedFailure
-    def test_effective_pitzer_na2so4_activity(self):
-        # test the activity coefficient of Na2SO4
-        # corresponds to 0.515m, 1.03m, 2.58m, and 4.1m
-        multiple = [1, 2, 5, 8]
-        expected = [0.38, 0.3, 0.25, 0.2]
-
-        # import the parameters database
-        from pyEQL import paramsDB as db
-
-        for item in range(len(multiple)):
-            s1 = self.mock_seawater(multiple[item])
-            Salt = pyEQL.salt_ion_match.Salt("Na+", "SO4-2")
-            db.search_parameters(Salt.formula)
-            param = db.get_parameter(Salt.formula, "pitzer_parameters_activity")
-            alpha1 = 2
-            alpha2 = 0
-            molality = Salt.get_effective_molality(s1.get_ionic_strength())
-            temperature = str(s1.get_temperature())
-
-            activity_coefficient = pyEQL.activity_correction.get_activity_coefficient_pitzer(
-                s1.get_ionic_strength(),
-                molality,
-                alpha1,
-                alpha2,
-                param.get_value()[0],
-                param.get_value()[1],
-                param.get_value()[2],
-                param.get_value()[3],
-                Salt.z_cation,
-                Salt.z_anion,
-                Salt.nu_cation,
-                Salt.nu_anion,
-                temperature,
-            )
-
-            # convert the result to a rational activity coefficient
-            result = activity_coefficient * (
-                1
-                + pyEQL.unit("0.018 kg/mol")
-                * s1.get_total_moles_solute()
-                / s1.get_solvent_mass()
-            )
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_effective_pitzer_fugacity(self):
-        # test the fugacity coefficient of mock seawater
-        # corresponds to 0.515m, 2.58m, 4.1m, and 5.15 m
-        multiple = [1, 5, 8, 10]
-        expected = [1, 1, 0.95, 0.95]
-
-        # import the parameters database
-        from pyEQL import paramsDB as db
-
-        for item in range(len(multiple)):
-            s1 = self.mock_seawater(multiple[item])
-            result = s1.get_osmotic_coefficient(scale="fugacity")
-
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-
-if __name__ == "__main__":
-    unittest.main()

pyEQL/tests/test_mixed_electrolyte_activity.py

@@ -1,154 +0,0 @@
-"""
-pyEQL test suite for mixed electrolyte activity
-===============================================
-
-This file contains tests for the Effective Pitzer Model
-implemented in pyEQL.
-
-This test suite creates several mixed salt solutions and compares
-pyEQL's calculations with experimental data for activity coefficients
-and/or osmotic coefficients.
-
-The Effective Pitzer Model is described in Mistry et al.
-DOI: 10.1016/j.desal.2013.03.015
-
-Experimental data for mixed electrolytes is obtained from Rodil et al.
-DOI: 10.1021/je9004432
-
-"""
-
-import pyEQL
-import unittest
-
-
-class Test_nano3_kno3_activity(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    test mean activity coefficients in a NaNO3 + KNO3 mixture
-    ---------------------------------------------------------
-    Note that the values given in Table 3 of Rodil et al. are single-ion
-    activity coefficients that must be averaged (geometrically) to obtained
-    the mean values below
-
-    """
-
-    def setUp(self):
-        # relative error tolerance for assertWithinExperimentalError
-        self.tol = 0.25
-
-    def test_activity_Na_XNa_75(self):
-        # test the activity coefficient of Na+ in mixed NaNO3 and KNO3 when the
-        # mole fraction of Na+ is 0.75
-        # molality refers to the total nitrate ion molality
-        molality = [0.3997, 0.992, 1.584, 2.373]
-        expected = [0.613, 0.5039, 0.4448, 0.3928]
-
-        for item in range(len(molality)):
-            s1 = pyEQL.Solution(
-                [
-                    ["Na+", str(0.75 * molality[item]) + "mol/kg"],
-                    ["K+", str(0.25 * molality[item]) + "mol/kg"],
-                    ["NO3-", str(molality[item]) + "mol/kg"],
-                ]
-            )
-            result = s1.get_activity_coefficient("Na+").magnitude
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_activity_K_XNa_75(self):
-        # test the activity coefficient of Na+ in mixed NaNO3 and KNO3 when the
-        # mole fraction of Na+ is 0.75
-        # molality refers to the total nitrate ion molality
-        molality = [0.3997, 0.992, 1.584, 2.373]
-        expected = [0.582, 0.4523, 0.3827, 0.3138]
-
-        for item in range(len(molality)):
-            s1 = pyEQL.Solution(
-                [
-                    ["Na+", str(0.75 * molality[item]) + "mol/kg"],
-                    ["K+", str(0.25 * molality[item]) + "mol/kg"],
-                    ["NO3-", str(molality[item]) + "mol/kg"],
-                ]
-            )
-            result = s1.get_activity_coefficient("K+").magnitude
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_activity_Na_XNa_50(self):
-        # test the activity coefficient of Na+ in mixed NaNO3 and KNO3 when the
-        # mole fraction of Na+ is 0.50
-        # molality refers to the total nitrate ion molality
-        molality = [0.4005, 0.9926, 1.787, 2.384]
-        expected = [0.6211, 0.5181, 0.4481, 0.4132]
-
-        for item in range(len(molality)):
-            s1 = pyEQL.Solution(
-                [
-                    ["Na+", str(0.5 * molality[item]) + "mol/kg"],
-                    ["K+", str(0.5 * molality[item]) + "mol/kg"],
-                    ["NO3-", str(molality[item]) + "mol/kg"],
-                ]
-            )
-            result = s1.get_activity_coefficient("Na+").magnitude
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_activity_K_XNa_50(self):
-        # test the activity coefficient of Na+ in mixed NaNO3 and KNO3 when the
-        # mole fraction of Na+ is 0.50
-        # molality refers to the total nitrate ion molality
-        molality = [0.4005, 0.9926, 1.787, 2.384]
-        expected = [0.582, 0.4529, 0.3635, 0.3133]
-
-        for item in range(len(molality)):
-            s1 = pyEQL.Solution(
-                [
-                    ["Na+", str(0.5 * molality[item]) + "mol/kg"],
-                    ["K+", str(0.5 * molality[item]) + "mol/kg"],
-                    ["NO3-", str(molality[item]) + "mol/kg"],
-                ]
-            )
-            result = s1.get_activity_coefficient("K+").magnitude
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_activity_Na_XNa_25(self):
-        # test the activity coefficient of Na+ in mixed NaNO3 and KNO3 when the
-        # mole fraction of Na+ is 0.25
-        # molality refers to the total nitrate ion molality
-        molality = [0.4021, 0.9976, 1.794, 2.393]
-        expected = [0.6293, 0.5327, 0.4680, 0.4364]
-
-        for item in range(len(molality)):
-            s1 = pyEQL.Solution(
-                [
-                    ["Na+", str(0.25 * molality[item]) + "mol/kg"],
-                    ["K+", str(0.75 * molality[item]) + "mol/kg"],
-                    ["NO3-", str(molality[item]) + "mol/kg"],
-                ]
-            )
-            result = s1.get_activity_coefficient("Na+").magnitude
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-    def test_activity_K_XNa_25(self):
-        # test the activity coefficient of Na+ in mixed NaNO3 and KNO3 when the
-        # mole fraction of Na+ is 0.25
-        # molality refers to the total nitrate ion molality
-        molality = [0.4021, 0.9976, 1.794, 2.393]
-        expected = [0.5942, 0.4731, 0.3878, 0.3370]
-
-        for item in range(len(molality)):
-            s1 = pyEQL.Solution(
-                [
-                    ["Na+", str(0.25 * molality[item]) + "mol/kg"],
-                    ["K+", str(0.75 * molality[item]) + "mol/kg"],
-                    ["NO3-", str(molality[item]) + "mol/kg"],
-                ]
-            )
-            result = s1.get_activity_coefficient("K+").magnitude
-            # print(result,expected[item])
-            self.assertWithinExperimentalError(result, expected[item], self.tol)
-
-
-if __name__ == "__main__":
-    unittest.main()

pyEQL/tests/test_osmotic_coeff.py

@@ -1,99 +0,0 @@
-"""
-pyEQL osmotic coefficient test suite
-============================================
-
-This file contains tests for the osmotic coefficient method
-employed by pyEQL.
-
-NOTE: generally, these tests check the module output against experimental
-data rather than the theoretical result of the respective functions.
-"""
-
-import pyEQL
-import unittest
-
-
-class Test_osmotic_pitzer(unittest.TestCase, pyEQL.CustomAssertions):
-    """
-    test osmotic coefficient based on the Pitzer model
-    ------------------------------------------------
-
-    """
-
-    def setUp(self):
-        self.s1 = pyEQL.Solution([["Na+", "0.1 mol/L"], ["Cl-", "0.1 mol/L"]])
-
-        # relative error tolerance for assertWithinExperimentalError
-        self.tol = 0.05
-
-    def test_osmotic_pitzer_coeff_units(self):
-        # the osmotic coefficient should be dimensionless
-        result = self.s1.get_osmotic_coefficient().dimensionality
-        self.assertEqual(result, "")
-
-    def test_activity_pitzer_magnitude(self):
-        # the osmotic coefficient should be greater than zero
-        result = self.s1.get_osmotic_coefficient()
-        self.assertGreaterEqual(result, 0)
-
-    def test_osmotic_pitzer_ammoniumnitrate(self):
-        """
-        calculate the osmotic coefficient at each concentration and compare
-        to experimental data for ammonium nitrate
-
-        References
-        ----------
-        May, P. M., Rowland, D., Hefter, G., & Königsberger, E. (2011).
-        A Generic and Updatable Pitzer Characterization of Aqueous Binary Electrolyte Solutions at 1 bar and 25 °C.
-        Journal of Chemical & Engineering Data, 56(12), 5066–5077. doi:10.1021/je2009329
-
-        """
-        # list of concentrations to test, mol/kg
-        conc_list = [0.25, 0.5, 0.75, 1, 1.5, 2]
-
-        # list of published experimental osmotic coefficients
-        pub_osmotic_coeff = [0.86, 0.855, 0.83, 0.825, 0.80, 0.78]
-
-        for i in range(len(conc_list)):
-            with self.subTest(conc=conc_list[i]):
-                conc = str(conc_list[i]) + "mol/kg"
-                sol = pyEQL.Solution()
-                sol.add_solute("NH4+", conc)
-                sol.add_solute("NO3-", conc)
-                result = sol.get_osmotic_coefficient()
-                expected = pub_osmotic_coeff[i]
-
-                self.assertWithinExperimentalError(result, expected, self.tol)
-
-    def test_osmotic_pitzer_coppersulfate(self):
-        """
-        calculate the osmotic coefficient at each concentration and compare
-        to experimental data for copper sulate
-
-        References
-        ----------
-        May, P. M., Rowland, D., Hefter, G., & Königsberger, E. (2011).
-        A Generic and Updatable Pitzer Characterization of Aqueous Binary Electrolyte Solutions at 1 bar and 25 °C.
-        Journal of Chemical & Engineering Data, 56(12), 5066–5077. doi:10.1021/je2009329
-
-        """
-        # list of concentrations to test, mol/kg
-        conc_list = [0.25, 0.5, 0.75, 1]
-
-        # list of published experimental osmotic coefficients
-        pub_osmotic_coeff = [0.5, 0.485, 0.48, 0.485, 0.5]
-
-        for i in range(len(conc_list)):
-            with self.subTest(conc=conc_list[i]):
-                conc = str(conc_list[i]) + "mol/kg"
-                sol = pyEQL.Solution()
-                sol.add_solute("Cu+2", conc)
-                sol.add_solute("SO4-2", conc)
-                result = sol.get_osmotic_coefficient()
-                expected = pub_osmotic_coeff[i]
-
-                self.assertWithinExperimentalError(result, expected, self.tol)
-
-
-if __name__ == "__main__":
-    unittest.main()