def model(params, data, verbose=False):
z1 = data[:, 0] / 100 # compound #1 composition data
z2 = data[:, 1] / 100 # compound #2 composition data
T = data[:, 3] # temperature data
if verbose:
print ExcessSaltSolubilityModel.modelTag, "z1", z1
print ExcessSaltSolubilityModel.modelTag, "z2", z2
print ExcessSaltSolubilityModel.modelTag, "T", T
s1 = params['s1'].value # compound #1 solubility
s2 = params['s2'].value # compound #2 solubility
rkp12 = []
rkp12.append(
params['rkp12_1'].value
) # #1 redlich-kister parameter for 1-2 compound composition
rkp12.append(
params['rkp12_2'].value
) # #2 redlich-kister parameter for 1-2 compound composition
rkp12.append(
params['rkp12_3'].value
) # #3 redlich-kister parameter for 1-2 compound composition
solyid1 = z1 * math.log(s1)
solyid2 = z2 * math.log(s2)
solyid = solyid1 + solyid2
soly12 = []
solyexcess = []
for i in range(len(data)):
soly12.append(z1[i] * z2[i] * RedlichKisterEquation.calculate(\
RedlichKisterTemperatureContribution.quadratic(rkp12, T[i]), z1[i], z2[i]))
solyexcess.append(soly12[i])
if verbose:
print ExcessSaltSolubilityModel.modelTag, "ideal solubility", solyid
print ExcessSaltSolubilityModel.modelTag, "12 contribution", soly12
print ExcessSaltSolubilityModel.modelTag, "excess solubility", solyexcess
soly = []
for i in range(len(data)):
v = math.exp(math.log(solyid[i]) + solyexcess[i])
soly.append(v)
if verbose:
print ExcessSaltSolubilityModel.modelTag, "soly calculated", soly
return soly
def test_method(self):
order1 = RedlichKisterEquation.calculate([1, 2, 3], 0.1, 0.9, True)
order2 = RedlichKisterEquation.calculate([1, 2, 3], 0.9, 0.1, True)
assert(order1 != order2)
def model(params, data, verbose = False):
n = range(len(data))
z1 = data[:, 0] # compound #1 composition data
z2 = data[:, 1] # compound #2 composition data
z3 = data[:, 2] # compound #3 composition data
T = data[:, 3] # temperature data
if verbose:
print TernaryRKModel.modelTag, "z1", z1
print TernaryRKModel.modelTag, "z2", z2
print TernaryRKModel.modelTag, "z3", z3
c1 = params['c1'].value # compound #1 density
c2 = params['c2'].value # compound #2 density
c3 = params['c3'].value # compound #3 density
rkp12 = []
rkp12.append(params['rkp12_1'].value) # #1 redlich-kister parameter for 1-2 compound composition
rkp12.append(params['rkp12_2'].value) # #2 redlich-kister parameter for 1-2 compound composition
rkp12.append(params['rkp12_3'].value) # #3 redlich-kister parameter for 1-2 compound composition
rkp13 = []
rkp13.append(params['rkp13_1'].value) # #1 redlich-kister parameter for 1-3 compound composition
rkp13.append(params['rkp13_2'].value) # #2 redlich-kister parameter for 1-3 compound composition
rkp13.append(params['rkp13_3'].value) # #3 redlich-kister parameter for 1-3 compound composition
rkp23 = []
rkp23.append(params['rkp23_1'].value) # #1 redlich-kister parameter for 2-3 compound composition
rkp23.append(params['rkp23_2'].value) # #2 redlich-kister parameter for 2-3 compound composition
rkp23.append(params['rkp23_3'].value) # #3 redlich-kister parameter for 2-3 compound composition
rkp123 = []
rkp123.append(params['rkp123_1'].value) # #1 redlich-kister parameter for 1-2-3 compound composition
rkp123.append(params['rkp123_2'].value) # #2 redlich-kister parameter for 1-2-3 compound composition
rkp123.append(params['rkp123_3'].value) # #3 redlich-kister parameter for 1-2-3 compound composition
# ideal
# ternary expression to avoid division by zero
id1 = z1 * c1
id2 = z2 * c2
id3 = z3 * c3
ideal = id1 + id2 + id3
# compounds contributions
contrib12 = []
contrib13 = []
contrib23 = []
contrib123 = []
excess = []
for i in n:
# binaries
contrib12.append(z1[i] * z2[i] * RedlichKisterEquation.calculate(rkp12, z1[i], z2[i]))
contrib13.append(z1[i] * z3[i] * RedlichKisterEquation.calculate(rkp13, z1[i], z3[i]))
contrib23.append(z2[i] * z3[i] * RedlichKisterEquation.calculate(rkp23, z2[i], z3[i]))
# ternary
contrib123.append(z1[i] * z2[i] * z3[i] * (rkp123[0] + (rkp123[1] * z1[i]) + (rkp123[2] * z2[i])))
# excess
excess.append(contrib12[i] + contrib13[i] + contrib23[i] + contrib123[i])
calc = []
for i in n:
calc.append(ideal[i] + excess[i])
if verbose:
print TernaryRKModel.modelTag, "ideal", ideal
print TernaryRKModel.modelTag, "12 contribution", contrib12
print TernaryRKModel.modelTag, "13 contribution", contrib13
print TernaryRKModel.modelTag, "23 contribution", contrib23
print TernaryRKModel.modelTag, "123 contribution", contrib123
print TernaryRKModel.modelTag, "excess", excess
print TernaryRKModel.modelTag, "calculated", calc
return calc
def test_method(self):
order1 = RedlichKisterEquation.calculate([1, 2, 3], 0.1, 0.9, True)
order2 = RedlichKisterEquation.calculate([1, 2, 3], 0.9, 0.1, True)
assert (order1 != order2)
def model(params, data, verbose=False):
n = range(len(data))
z1 = data[:, 0] # compound #1 composition data
z2 = data[:, 1] # compound #2 composition data
z3 = data[:, 2] # compound #3 composition data
T = data[:, 3] # temperature data
if verbose:
print TernaryRKModel.modelTag, "z1", z1
print TernaryRKModel.modelTag, "z2", z2
print TernaryRKModel.modelTag, "z3", z3
c1 = params['c1'].value # compound #1 density
c2 = params['c2'].value # compound #2 density
c3 = params['c3'].value # compound #3 density
rkp12 = []
rkp12.append(
params['rkp12_1'].value
) # #1 redlich-kister parameter for 1-2 compound composition
rkp12.append(
params['rkp12_2'].value
) # #2 redlich-kister parameter for 1-2 compound composition
rkp12.append(
params['rkp12_3'].value
) # #3 redlich-kister parameter for 1-2 compound composition
rkp13 = []
rkp13.append(
params['rkp13_1'].value
) # #1 redlich-kister parameter for 1-3 compound composition
rkp13.append(
params['rkp13_2'].value
) # #2 redlich-kister parameter for 1-3 compound composition
rkp13.append(
params['rkp13_3'].value
) # #3 redlich-kister parameter for 1-3 compound composition
rkp23 = []
rkp23.append(
params['rkp23_1'].value
) # #1 redlich-kister parameter for 2-3 compound composition
rkp23.append(
params['rkp23_2'].value
) # #2 redlich-kister parameter for 2-3 compound composition
rkp23.append(
params['rkp23_3'].value
) # #3 redlich-kister parameter for 2-3 compound composition
rkp123 = []
rkp123.append(
params['rkp123_1'].value
) # #1 redlich-kister parameter for 1-2-3 compound composition
rkp123.append(
params['rkp123_2'].value
) # #2 redlich-kister parameter for 1-2-3 compound composition
rkp123.append(
params['rkp123_3'].value
) # #3 redlich-kister parameter for 1-2-3 compound composition
# ideal
id1 = z1 * c1
id2 = z2 * c2
id3 = z3 * c3
ideal = id1 + id2 + id3
# compounds contributions
contrib12 = []
contrib13 = []
contrib23 = []
contrib123 = []
excess = []
for i in n:
# binaries
contrib12.append(
z1[i] * z2[i] *
RedlichKisterEquation.calculate(rkp12, z1[i], z2[i]))
contrib13.append(
z1[i] * z3[i] *
RedlichKisterEquation.calculate(rkp13, z1[i], z3[i]))
contrib23.append(
z2[i] * z3[i] *
RedlichKisterEquation.calculate(rkp23, z2[i], z3[i]))
# ternary
contrib123.append(z1[i] * z2[i] * z3[i] *
(rkp123[0] + (rkp123[1] * z1[i]) +
(rkp123[2] * z2[i])))
# excess
excess.append(contrib12[i] + contrib13[i] + contrib23[i] +
contrib123[i])
calc = []
for i in n:
calc.append(ideal[i] + excess[i])
if verbose:
print TernaryRKModel.modelTag, "ideal", ideal
print TernaryRKModel.modelTag, "12 contribution", contrib12
print TernaryRKModel.modelTag, "13 contribution", contrib13
print TernaryRKModel.modelTag, "23 contribution", contrib23
print TernaryRKModel.modelTag, "123 contribution", contrib123
print TernaryRKModel.modelTag, "excess", excess
print TernaryRKModel.modelTag, "calculated", calc
return calc
