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_nacl = nacl.NaClPropertiesRogersPitzer(300)
test_vals = np.allclose(salt_nacl.ionic_strength(param[:, 0]),
param[:, 1], 0, 1e-6)
self.assertTrue(test_vals)
def test_molarity_conversion(self):
# 1 molar NaCl = 1.021411855 molar NaCl at 25C
c = 1
water = wfm.WaterPropertiesFineMillero(298.15)
salt = nacl.NaClPropertiesRogersPitzer(298.15)
convert = con.molarity_2_molality(c, water.molar_volume(), salt.molar_vol(1.021411855), water.MolecularWeight)
# test precision up to 10^-6
test = np.allclose(convert, 1.021411855, 0, 1e-2)
self.assertTrue(test)
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_nacl = nacl.NaClPropertiesRogersPitzer(300)
test_vals = np.allclose(salt_nacl.h_fun(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_nacl = nacl.NaClPropertiesRogersPitzer(300)
test_vals = np.allclose(salt_nacl.h_fun_gamma(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_nacl = nacl.NaClPropertiesRogersPitzer(300)
test_vals = np.allclose(salt_nacl.p_fun_gamma(2, param[:, 0]),
param[:, 1], 0, 1e-6)
self.assertTrue(test_vals)
def test_molar_vol_infinite_dilution(self):
# parameters in [temperature (C), pressure (bar), partial molal volume of solute cm^3/mol]
param = np.array([[70, 1, 1.781e1], [60, 1, 1.791e1], [90, 1, 1.710e1],
[80, 400, 1.884e1], [60, 800, 2.024e1]])
# converting to [temperature (K), pressure (atm), partial molal volume of solute m^3/mol]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
param[:, 1] = param[:, 1] / un.atm_2_bar(1)
param[:, 2] = param[:, 2] / 1e6
# testing params up to a precision of 10^-8
salt_nacl = nacl.NaClPropertiesRogersPitzer(param[:, 0], param[:, 1])
test_vals = np.allclose(salt_nacl.vp * 1e-6, param[:, 2], 0, 1e-8)
self.assertTrue(test_vals)
def test_osmotic_coeff(self):
# parameters in [temperature (C), molality, osmotic coefficient]
param = np.array([[0, 1, 0.920], [0, 0.1, 0.932], [0, 0.5, 0.914],
[25, 1, 0.936], [25, 2, 0.985], [50, 3, 1.059],
[50, 0.7, 0.929], [75, 3, 1.056], [75, 0.1, 0.927],
[100, 0.2, 0.913]])
# 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_nacl = nacl.NaClPropertiesRogersPitzer(param[:, 0])
test_vals = np.allclose(salt_nacl.osmotic_coeff(param[:, 1]),
param[:, 2], 0, 1e-3)
self.assertTrue(test_vals)
def test_log_gamma(self):
# parameters in [temperature (C), molality, activity coefficient]
param = np.array([[0, 1, 0.640], [0, 0.1, 0.780], [0, 0.5, 0.675],
[25, 1, 0.656], [25, 2, 0.668], [50, 3, 0.726],
[50, 0.7, 0.662], [75, 3, 0.710], [75, 0.1, 0.759],
[100, 0.2, 0.698]])
# converting to [temperature (K), molality, activity coefficient]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
# testing params up to a precision of 10^-2
salt_nacl = nacl.NaClPropertiesRogersPitzer(param[:, 0])
test_vals = np.allclose(np.exp(salt_nacl.log_gamma(param[:, 1])),
param[:, 2], 0, 1e-2)
self.assertTrue(test_vals)
def test_density_sol(self):
# parameters in [temperature (C), pressure (bar), molality, specific volume of NaCl(aq) cm^3/g]
param = np.array([[60, 1, 1, 0.9797], [60, 1, 0.1, 1.0130],
[60, 1, 0.5, 0.9976], [80, 1, 2, 0.9581],
[80, 1, 3, 0.9293], [80, 1, 0.75, 0.9999],
[70, 200, 1, 0.9772], [90, 200, 3, 0.9280],
[80, 400, 0.1, 1.0074], [90, 600, 0.25, 0.9998]])
# converting to [temperature (K), pressure (atm), molality, specific volume of NaCl(aq) cm^3/g]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
param[:, 1] = param[:, 1] / un.atm_2_bar(1)
# testing params up to a precision of 10^-4
salt_nacl = nacl.NaClPropertiesRogersPitzer(param[:, 0], param[:, 1])
test_vals = np.allclose((1 / salt_nacl.density_sol(param[:, 2])) * 1e3,
param[:, 3], 0, 1e-4)
self.assertTrue(test_vals)
def test_apparent_molal_enthalpy(self):
# parameters in [temperature (C), molality, apparent relative molal enthalpy (cal/mol)]
param = np.array([[0, 1.0, -188.11417381], [0, 0.1, 32.99636565],
[0, 0.5, -55.55049346], [25, 1.0, 4.22338911],
[25, 2.0, -134.37285678], [25, 3.0, -252.47092572],
[25, 1.2, -24.15561616], [50, 3.5, 135.16767688],
[50, 0.1, 148.41561978], [75, 0.8, 411.78485441]])
# converting to [temperature (K), molality, apparent relative molal enthalpy (cal/mol)]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
# testing params up to a precision of 10^-2
salt_nacl = nacl.NaClPropertiesRogersPitzer(param[:, 0])
test_vals = np.allclose(
un.joule_2_cal(salt_nacl.apparent_molal_enthalpy(param[:, 1])),
param[:, 2], 0, 1e-2)
self.assertTrue(test_vals, "TEST VALUES DO NOT COME FROM LITERATURE")
def test_params_der_p(self):
# pressure derivative parameters in [temperature (C), pressure (bar), [BV, 2CV]]
param = np.array([[70, 1, 3.513e-6, -1.22e-7],
[60, 1, 4.415e-6, -2.00e-7],
[90, 1, 2.577e-6, -6.02e-8],
[80, 400, 2.552e-6, -7.97e-8],
[60, 800, 3.062e-6, -2.00e-7]])
# converting to [temperature (K), pressure (atm), [bp, cp]]
param[:, 0] = un.celsius_2_kelvin(param[:, 0])
param[:, 1] = param[:, 1] / un.atm_2_bar(1)
param[:, 3] = param[:, 3] / 2
# testing params up to a precision of 10^-9
salt_nacl = nacl.NaClPropertiesRogersPitzer(param[:, 0], param[:, 1])
test_vals1 = np.allclose(salt_nacl.params_der_p[1], param[:, 2], 0,
1e-9)
test_vals2 = np.allclose(salt_nacl.params_der_p[4], param[:, 3], 0,
1e-9)
self.assertTrue(test_vals1)
self.assertTrue(test_vals2)
def test_free_p(self):
"""
checks free energy as a function of :math:`(\\phi_p)`
"""
num_pnts = 10
f_comp = np.array([-3.12636787182, -2.90923811928, -2.6925374651, -2.47564878314, -2.25776152297,
-2.03780153794, -1.81429556898, -1.58511165737, -1.3469065977, -1.09371756816]) + \
np.array([-6.24058591e-05, -5.70127602e-05, -5.16196612e-05, -4.62265623e-05,
-4.08334634e-05, -3.54403644e-05, -3.00472655e-05, -2.46541666e-05,
-1.92610676e-05, -1.38679687e-05])
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([0.02, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
#param_s = np.array([7, 7, 1, 1, 8, 8, 1, 1, 0., 0.])
param_s = np.array([7., 7., 1., 1., 8., 8., 1., 1., 0., 0.])
phi_val = np.linspace(1e-1, 0.8, num_pnts)
free = np.zeros_like(phi_val)
for ind, phi_p in enumerate(phi_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(v_s[0])
param_s[9] = S_para.osmotic_coeff(v_s[0])
polymer_sol = Pss.PolymerSolutionSalts(
np.array([phi_p, 1 / 3, 10 / 3]), v_s, temp, df_w, x_ini,
p_ini, n_k, chi_p, chi_s, param_s)
free[ind] = polymer_sol.free()
self.assertTrue(np.allclose(free, f_comp, rtol=0.0, atol=1e-11))
def test_free_l(self):
"""
checks free energy at large salt concentration
"""
num_pnts = 10
f_comp = np.array([10.8921179635, 9.93748894424, 8.97880500202, 8.01629932938, 7.05031052134,
6.08131904019, 5.11002984045, 4.1375449932, 3.1657672835, 2.19856373383]) + \
np.array([-0.02351837, -0.02148592, -0.01945347, -0.01742102, -0.01538857,
-0.01335611, -0.01132366, -0.00929121, -0.00725876, -0.00522631])
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([2, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
#param_s = np.array([7, 7, 1, 1, 8, 8, 1, 1, 0., 0.])
param_s = np.array([7., 7., 1., 1., 8., 8., 1., 1., 0., 0.])
phi_val = np.linspace(1e-1, 0.8, num_pnts)
free = np.zeros_like(phi_val)
for ind, phi_p in enumerate(phi_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(v_s[0])
param_s[9] = S_para.osmotic_coeff(v_s[0])
polymer_sol = Pss.PolymerSolutionSalts(
np.array([phi_p, 1 / 3, 10 / 3]), v_s, temp, df_w, x_ini,
p_ini, n_k, chi_p, chi_s, param_s)
free[ind] = polymer_sol.free()
self.assertTrue(np.allclose(free, f_comp, rtol=0.0, atol=1e-8))
def test_free_c(self):
""" checks free energy when there is no salt
"""
num_pnts = 10
f_comp = np.array([
-3.27242457671, -3.04309724043, -2.8141596695, -2.58499055405,
-2.35477419179, -2.12242993842, -1.8864760909, -1.64476928859,
-1.39395014167, -1.12803135003
])
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([1e-12, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
param_s = np.array([7., 7., 1., 1., 8., 8., 1., 1., 0., 0.])
phi_val = np.linspace(1e-1, 0.8, num_pnts)
free = np.zeros_like(phi_val)
for ind, phi_p in enumerate(phi_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(v_s[0])
param_s[9] = S_para.osmotic_coeff(v_s[0])
polymer_sol = Pss.PolymerSolutionSalts(
np.array([phi_p, 1 / 3, 10 / 3]), v_s, temp, df_w, x_ini,
p_ini, n_k, chi_p, chi_s, param_s)
free[ind] = polymer_sol.free()
self.assertTrue(np.allclose(free, f_comp, rtol=0.0, atol=1e-11))
def test_full_chemical_potential(self):
"""
checks if the chemical potential are correct when Eqn 301) is satisfied
"""
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([0.02, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
#param_s = np.array([5, 5, 1, 1, 8, 8, 1, 1, 0., 0.])
param_s = np.array([5., 5., 1., 1., 8., 8., 1., 1., 0., 0.])
num_pnts = 10
phi_val = np.linspace(1e-1, 0.8, num_pnts)
w_comp = np.zeros_like(phi_val) #fchemical potential of full model
p_comp = np.zeros_like(phi_val)
s_comp = np.zeros_like(phi_val)
w_comp_2 = np.zeros_like(
phi_val) #chemical potential with x,y,f solved form Eqn 301)
p_comp_2 = np.zeros_like(phi_val)
s_comp_2 = np.zeros_like(phi_val)
x_comp = np.zeros_like(phi_val) #fraction of hydrogen bonds full model
y_comp = np.zeros_like(phi_val)
ha_comp = np.zeros_like(phi_val)
hb_comp = np.zeros_like(phi_val)
for ind, phi_p in enumerate(phi_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(v_s[0])
param_s[9] = S_para.osmotic_coeff(v_s[0])
Polymer_sol = Pss.Polymer_hydrogen_bond_shell_solver(
np.array([phi_p, 1 / 3, 10 / 3]), v_s, temp, df_w, x_ini,
p_ini, n_k, chi_p, chi_s, param_s)
x_comp[ind],y_comp[ind],ha_comp[ind],hb_comp[ind] = \
Polymer_sol.solv_eqns_exact(x_ini, p_ini, param_s[0], param_s[1])
polymer_sol = Pss.PolymerSolutionSalts(np.array([phi_p, 1/3, 10/3]),
v_s, temp, df_w, x_comp[ind], y_comp[ind],
n_k, chi_p, chi_s,
np.array([ha_comp[ind], hb_comp[ind], \
1, 1, 8, 8, 1, 1, param_s[8], param_s[9]]))
w_comp[ind] = polymer_sol.chem_potential_w_full()
s_comp[ind] = polymer_sol.chem_potential_s_full()
p_comp[ind] = polymer_sol.chem_potential_p_full()
p_comp_2[ind] = polymer_sol.chem_potential_p()
s_comp_2[ind] = polymer_sol.chem_potential_s()
w_comp_2[ind] = polymer_sol.chem_potential_w()
self.assertTrue(np.allclose(w_comp_2, w_comp, rtol=0.0, atol=1e-11))
self.assertTrue(
np.allclose(p_comp_2 / n_k, p_comp / n_k, rtol=0.0, atol=1e-10))
self.assertTrue(np.allclose(s_comp_2, s_comp, rtol=0.0, atol=1e-10))
def test_no_salt(self):
"""
checks if free energy, chemical potential, hydrogen
bonds returns to Dormidontova when there is no salt
"""
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([1e-12, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
param_s = np.array([5., 5., 1., 1., 8., 8., 1., 1., 0., 0.])
num_pnts = 10
phi_val = np.linspace(1e-1, 0.8, num_pnts)
free_comp = np.zeros_like(phi_val) #free energy of full model
w_comp = np.zeros_like(phi_val) #chemical potential of full model
p_comp = np.zeros_like(phi_val)
s_comp = np.zeros_like(phi_val)
free_comp_2 = np.zeros_like(
phi_val) #free energy of Dormidontova model
w_comp_2 = np.zeros_like(
phi_val) #chemical potential of Dormidontova model
p_comp_2 = np.zeros_like(phi_val)
s_comp_2 = np.zeros_like(phi_val)
x_comp = np.zeros_like(phi_val) #fraction of hydrogen bonds full model
y_comp = np.zeros_like(phi_val)
ha_comp = np.zeros_like(phi_val)
hb_comp = np.zeros_like(phi_val)
x_comp_2 = np.zeros_like(
phi_val) #fraction of hydrogen bonds Dormidontova model
y_comp_2 = np.zeros_like(phi_val)
for ind, phi_p in enumerate(phi_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(v_s[0])
param_s[9] = S_para.osmotic_coeff(v_s[0])
Polymer_sol = Pss.Polymer_hydrogen_bond_shell_solver(
np.array([phi_p, 1 / 3, 10 / 3]), v_s, temp, df_w, x_ini,
p_ini, n_k, chi_p, chi_s, param_s)
polymer_sol_2 = Pss_2.PolymerSolution(phi_p, x_ini, p_ini, n_k,
v_p[1], chi_p, df_w, v_p[2])
x_comp[ind],y_comp[ind],ha_comp[ind],hb_comp[ind] = \
Polymer_sol.solv_eqns_exact(x_ini, p_ini, param_s[0], param_s[1])
polymer_sol = Pss.PolymerSolutionSalts(np.array([phi_p, 1/3, 10/3]),
v_s, temp, df_w, x_comp[ind], y_comp[ind],
n_k, chi_p, chi_s,
np.array([ha_comp[ind], hb_comp[ind], \
1, 1, 8, 8, 1, 1, param_s[8], param_s[9]]))
x_comp_2[ind] = polymer_sol_2.solv_eqns(x_ini, p_ini)[0]
y_comp_2[ind] = polymer_sol_2.solv_eqns(x_ini, p_ini)[1]
free_comp[ind] = polymer_sol.free()
w_comp[ind] = polymer_sol.chem_potential_w_full()
s_comp[ind] = polymer_sol.chem_potential_s_full()
p_comp[ind] = polymer_sol.chem_potential_p_full()
free_comp_2[ind] = polymer_sol_2.free()
p_comp_2[ind] = polymer_sol_2.chem_potential()
#s_comp_2[ind] = polymer_sol_2.chem_potential_pm()
w_comp_2[ind] = polymer_sol_2.osm_pressure()
self.assertTrue(
np.allclose(free_comp_2, free_comp, rtol=0.0, atol=1e-12))
self.assertTrue(np.allclose(w_comp_2, -w_comp, rtol=0.0, atol=1e-10))
self.assertTrue(
np.allclose(p_comp_2, (p_comp / n_k * v_p[1] - w_comp),
rtol=0.0,
atol=1e-10))
self.assertTrue(np.allclose(x_comp, x_comp_2, rtol=0.0, atol=1e-11))
self.assertTrue(np.allclose(y_comp, y_comp_2, rtol=0.0, atol=1e-11))
def test_potential_df(self):
"""
checks if chemical potentials add up give free energy
"""
num_pnts = 10
phi_val = np.linspace(1e-1, 0.8, num_pnts)
potential_w = np.zeros_like(phi_val)
potential_p = np.zeros_like(phi_val)
potential_s = np.zeros_like(phi_val)
f_com = np.zeros_like(phi_val)
F_com = np.zeros_like(phi_val)
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([2, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
#param_s = np.array([7, 7, 1, 1, 8, 8, 1, 1, 0., 0.])
param_s = np.array([7., 7., 1., 1., 8., 8., 1., 1., 0., 0.])
obj_water_bp = wbp.WaterPropertiesFineMillero(temp)
v_w = obj_water_bp.molar_volume() # molar volume of water
den = obj_water_bp.density() # density of water in SI unit from Ref[4]
D_w = 1 / den / v_w #55.509 # mol/kg water
for ind, phi_p in enumerate(phi_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(v_s[0])
param_s[9] = S_para.osmotic_coeff(v_s[0])
polymer_sol = Pss.PolymerSolutionSalts(
np.array([phi_p, 1 / 3, 10 / 3]), v_s, temp, df_w, x_ini,
p_ini, n_k, chi_p, chi_s, param_s)
potential_w[ind] = polymer_sol.chem_potential_w_full()
potential_p[ind] = polymer_sol.chem_potential_p_full()
potential_s[ind] = polymer_sol.chem_potential_s_full()
f_com[ind] = polymer_sol.free()
# concentration in mols/litre
conc = v_s[0]
# molecular volumes
u_p = v_p[1]
u_a = v_s[1]
u_b = v_s[2]
u_s = 1 / (1 / u_a + 1 / u_b)
# volume fractions
V_s = conc / u_s / D_w
V_w = 1
V_all = (V_s + V_w) / (1 - phi_p)
phi_s = V_s / V_all
phi_w = 1 - phi_s - phi_p
F_com[ind] = (u_p / n_k * phi_p * potential_p[ind] +
u_s * phi_s * potential_s[ind] +
phi_w * potential_w[ind])
self.assertTrue(np.allclose(F_com, f_com, rtol=0.0, atol=1e-14))
def test_potential_w_s(self):
"""
checks chemical potential of water as a function of :math:`(m_s)`
"""
num_pnts = 10
phi_val = np.linspace(1e-1, 0.8, num_pnts)
potential_w = np.zeros_like(phi_val)
potential_p = np.zeros_like(phi_val)
potential_s = np.zeros_like(phi_val)
w_comp = np.zeros_like(phi_val)
s_comp = np.zeros_like(phi_val)
p_comp = np.zeros_like(phi_val)
ANS = np.array([[
-2.9934314925524938339656058627902,
453.4564820898114568328840512379,
-442.71857140501541871824286999981
],
[
-3.0078462115974135404746978017521,
455.194305669094633155780105227,
-435.87963449278812940596017355688
],
[
-3.0231778555251397374963040487472,
456.51613134344466788522298728026,
-429.05368575495679968334616916081
],
[
-3.0394549540729481733065259208004,
457.65282022231748045026922255829,
-422.23995140675896593773774867486
],
[
-3.0567077015085815888499609638274,
458.68718046688988476677906191981,
-415.43763990979573848955075376921
],
[
-3.0749680874113149821671986394733,
459.65867048426577812225701791249,
-408.64594080189138097791712311846
],
[
-3.0942700410908515886799011185282,
460.58933103786131646462109756612,
-401.864023449886490921278969779
],
[
-3.1146495914323786514607550479639,
461.49283680443728377501555470985,
-395.09103571885176320321875209629
],
[
-3.1361450442417623388278828666653,
462.37834743180839306569973601313,
-388.32610255056783933602648772876
],
[
-3.1587971795046192951357186262662,
463.25237769617703400409913783164,
-381.5683244433995358196876068746
]])
for ind in range(10):
w_comp[ind] = ANS[ind, 0]
s_comp[ind] = ANS[ind, 1]
p_comp[ind] = ANS[ind, 2]
dw = np.array([
0.00024469, 0.0004841, 0.00072531, 0.00095951, 0.00118238,
0.00139125, 0.00158426, 0.00175995, 0.0019171, 0.00205467
])
ds = np.array([
-0.50485471, -0.60297539, -0.66547724, -0.70992838, -0.74331869,
-0.76917484, -0.78953282, -0.80567716, -0.81847153, -0.82852529
])
dp = 0
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([2, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
#param_s = np.array([7, 7, 1, 1, 8, 8, 1, 1, 0., 0.])
param_s = np.array([7., 7., 1., 1., 8., 8., 1., 1., 0., 0.])
c_val = np.linspace(0.1, 0.8, num_pnts)
for ind, c_s in enumerate(c_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(c_s)
param_s[9] = S_para.osmotic_coeff(c_s)
polymer_sol = Pss.PolymerSolutionSalts(
v_p, np.array([c_s, 1, 1, -100 / 3, -100 / 3]), temp, df_w,
x_ini, p_ini, n_k, chi_p, chi_s, param_s)
potential_w[ind] = polymer_sol.chem_potential_w_full()
potential_s[ind] = polymer_sol.chem_potential_s_full()
potential_p[ind] = polymer_sol.chem_potential_p_full()
self.assertTrue(
np.allclose(potential_w, w_comp + dw, rtol=0.0, atol=1e-8))
self.assertTrue(
np.allclose(potential_s, s_comp + ds, rtol=0.0, atol=1e-8))
self.assertTrue(
np.allclose(potential_p, p_comp + dp, rtol=0.0, atol=1e-12))
def test_potential_w(self):
"""
checks chemical potential as a function of :math:`(\\phi_p)`
"""
num_pnts = 10
phi_val = np.linspace(1e-1, 0.8, num_pnts)
potential_w = np.zeros_like(phi_val)
potential_p = np.zeros_like(phi_val)
potential_s = np.zeros_like(phi_val)
w_comp = np.zeros_like(phi_val)
s_comp = np.zeros_like(phi_val)
p_comp = np.zeros_like(phi_val)
ANS = np.array([[
-3.8170799226247044292964147316205,
470.10440245116910917833052963033,
-369.30470445849863663639878197387
],
[
-3.7721501186130743608622244156248,
471.74960360142472336197894122733,
-347.15326919537215454025780303482
],
[
-3.734809545151980266310988432199,
473.55067218023993616538014350681,
-323.88682830708317465784329414191
],
[
-3.708219944763620077069713604212,
475.54309572689160980768496855831,
-299.40862065216084134111618197949
],
[
-3.6968898354507042121460877459604,
477.77714197567117319215279636069,
-273.69059149558987184547298454618
],
[
-3.7075785550812143017687314006103,
480.32737300080438128807580611124,
-246.71341464878268883581524661963
],
[
-3.7511120712127175551710116241377,
483.31129442393267908739673544005,
-218.43613387733744818364201023542
],
[
-3.8464858469537436152282244838929,
486.93021220916020672109247868775,
-188.74811859223366495436069456559
],
[
-4.0318379293929636032279076318652,
491.57422873830590586557987009542,
-157.34110126495032206880853031805
],
[
-4.4027983659352579493299548185625,
498.17013582757980524884366957394,
-123.24161074379232156186803059938
]])
for ind in range(10):
w_comp[ind] = ANS[ind, 0]
s_comp[ind] = ANS[ind, 1]
p_comp[ind] = ANS[ind, 2]
v_p = np.array([0.4, 1 / 3, 10 / 3])
v_s = np.array([2, 1, 1, -100 / 3, -100 / 3])
temp = 298
df_w = 10 / 3
x_ini = 0.1
p_ini = 0.2
n_k = 100
chi_p = 0.5
chi_s = 0.4
#param_s = np.array([7, 7, 1, 1, 8, 8, 1, 1, 0., 0.])
param_s = np.array([7., 7., 1., 1., 8., 8., 1., 1., 0., 0.])
for ind, phi_p in enumerate(phi_val):
S_para = nacl.NaClPropertiesRogersPitzer(tk=temp, pa=1)
param_s[8] = S_para.log_gamma(v_s[0])
param_s[9] = S_para.osmotic_coeff(v_s[0])
polymer_sol = Pss.PolymerSolutionSalts(
np.array([phi_p, 1 / 3, 10 / 3]), v_s, temp, df_w, x_ini,
p_ini, n_k, chi_p, chi_s, param_s)
potential_w[ind] = polymer_sol.chem_potential_w_full()
potential_s[ind] = polymer_sol.chem_potential_s_full()
potential_p[ind] = polymer_sol.chem_potential_p_full()
dw = np.array([
0.00113844, 0.00113844, 0.00113844, 0.00113844, 0.00113844,
0.00113844, 0.00113844, 0.00113844, 0.00113844, 0.00113844
])
ds = np.array([
-0.80911723, -0.80911723, -0.80911723, -0.80911723, -0.80911723,
-0.80911723, -0.80911723, -0.80911723, -0.80911723, -0.80911723
])
dp = 0
self.assertTrue(
np.allclose(potential_w, w_comp + dw, rtol=0.0, atol=1e-8))
self.assertTrue(
np.allclose(potential_s, s_comp + ds, rtol=0.0, atol=1e-8))
self.assertTrue(
np.allclose(potential_p, p_comp + dp, rtol=0.0, atol=1e-12))
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_nacl = nacl.NaClPropertiesRogersPitzer(300)
test_vals = np.allclose(salt_nacl.mat, param, 0, 1e-6)
self.assertTrue(test_vals)