def test_NRTL_chemsep():
from thermo.interaction_parameters import IPDB
tausB = IPDB.get_ip_asymmetric_matrix('ChemSep NRTL',
['64-17-5', '7732-18-5'], 'bij')
alphaC = IPDB.get_ip_asymmetric_matrix('ChemSep NRTL',
['64-17-5', '7732-18-5'], 'alphaij')
N = 2
T = 343.15
xs = [0.252, 0.748]
tausA = tausE = tausF = tausG = tausH = alphaD = [[0.0] * N
for i in range(N)]
ABEFGHCD = (tausA, tausB, tausE, tausF, tausG, tausH, alphaC, alphaD)
GE = NRTL(T=T, xs=xs, ABEFGHCD=ABEFGHCD)
gammas = GE.gammas()
assert_close1d(gammas, [1.985383485664009, 1.146380779201308], rtol=1e-7)
# Table of values right from ChemSep
gammas_ethanol = [
5.66232, 4.283, 3.3749, 2.75365, 2.31475, 1.99622, 1.75984, 1.58121,
1.44425, 1.33807, 1.25512, 1.19003, 1.13894, 1.09896, 1.06796, 1.0443,
1.02671, 1.0142, 1.00598, 1.00142, 1
]
gammas_water = [
1, 1.00705, 1.02657, 1.05673, 1.09626, 1.14429, 1.20021, 1.26357,
1.33405, 1.41139, 1.49541, 1.58593, 1.68281, 1.78591, 1.89509, 2.0102,
2.1311, 2.25761, 2.38956, 2.52675, 2.66895
]
pts = 21
xs_ethanol = linspace(0, 1, 21)
for i in range(pts):
GE2 = GE.to_T_xs(T=T, xs=[xs_ethanol[i], 1 - xs_ethanol[i]])
gammas = GE2.gammas()
assert_close(gammas[0], gammas_ethanol[i], rtol=1e-5)
assert_close(gammas[1], gammas_water[i], rtol=1e-5)
def test_basic_chemsep_NRTL():
# ethanol water, converted to metric, simple T dependence
bijs = IPDB.get_ip_asymmetric_matrix('ChemSep NRTL', ['64-17-5', '7732-18-5'], 'bij')
assert_close2d(bijs, [[0.0, -29.166654483541816], [624.8676222389441, 0.0]], rtol=1e-7)
alphas_known = [[0.0, 0.2937, 0.3009], [0.2937, 0.0, 0.2999], [0.3009, 0.2999, 0.0]]
# Test is works both symmetric and asymmetric
alphas = IPDB.get_ip_asymmetric_matrix('ChemSep NRTL', ['64-17-5', '7732-18-5', '67-56-1'], 'alphaij')
assert_close2d(alphas, alphas_known)
alphas = IPDB.get_ip_symmetric_matrix('ChemSep NRTL', ['64-17-5', '7732-18-5', '67-56-1'], 'alphaij')
assert_close2d(alphas, alphas_known)
def test_basic_chemsep_NRTL():
# ethanol water, converted to metric, simple T dependence
bijs = IPDB.get_ip_asymmetric_matrix('ChemSep NRTL', ['64-17-5', '7732-18-5'], 'bij')
alphas_known = [[0.0, 0.2937, 0.3009], [0.2937, 0.0, 0.2999], [0.3009, 0.2999, 0.0]]
# Test is works both symmetric and asymmetric
alphas = IPDB.get_ip_asymmetric_matrix('ChemSep NRTL', ['64-17-5', '7732-18-5', '67-56-1'], 'alphaij')
assert_allclose(alphas, alphas_known)
alphas = IPDB.get_ip_symmetric_matrix('ChemSep NRTL', ['64-17-5', '7732-18-5', '67-56-1'], 'alphaij')
assert_allclose(alphas, alphas_known)
def from_data(cls, data, eos_class=None):
if eos_class is None: eos_class = tm.PRMIX
eos_kwargs = dict(Tcs=data.Tcs, Pcs=data.Pcs, omegas=data.omegas)
try:
eos_kwargs['kijs'] = IPDB.get_ip_asymmetric_matrix(
'ChemSep PR', data.CASs, 'kij')
except:
pass
return cls(eos_class, eos_kwargs, data.HeatCapacityGases)
def test_Wilson_chemsep():
from thermo.interaction_parameters import IPDB
CAS1 = '64-17-5'
CAS2 = '7732-18-5'
N = 2
T = 273.15 + 70
tausC = tausD = tausE = tausF = [[0.0] * N for _ in range(N)]
tausB = IPDB.get_ip_asymmetric_matrix(name='ChemSep Wilson',
CASs=[CAS1, CAS2],
ip='bij')
tausA = IPDB.get_ip_asymmetric_matrix(name='ChemSep Wilson',
CASs=[CAS1, CAS2],
ip='aij')
ABCDEF = (tausA, tausB, tausC, tausD, tausE, tausF)
GE = Wilson(T=T, xs=[0.252, 1 - 0.252], ABCDEF=ABCDEF)
gammas = GE.gammas()
# Checked against ChemSep TPxy plot/data table - shows 5 decimal places
assert_close1d(gammas, [1.9573311040154513, 1.1600677182620136],
rtol=1e-12)
def test_UNIQUAC_chemsep():
from thermo.interaction_parameters import IPDB
xs = [0.252, 0.748]
rs = [2.11, 0.92]
qs = [1.97, 1.400]
N = 2
T = 343.15
tausA = tausC = tausD = tausE = tausF = [[0.0] * N for _ in range(N)]
gammas_expect = [1.977454791958557, 1.1397696289861017]
tausB = IPDB.get_ip_asymmetric_matrix(name='ChemSep UNIQUAC',
CASs=['64-17-5', '7732-18-5'],
ip='bij')
ABCDEF = (tausA, tausB, tausC, tausD, tausE, tausF)
GE = UNIQUAC(T=T, xs=xs, rs=rs, qs=qs, ABCDEF=ABCDEF)
gammas = GE.gammas()
# Checked against ChemSep TPxy plot/data table - shows 5 decimal places
assert_close1d(gammas, gammas_expect, rtol=1e-12)
# Partial inputs
GE = UNIQUAC(T=T, xs=xs, rs=rs, qs=qs, tau_bs=tausB)
assert_close1d(GE.gammas(), gammas_expect, rtol=1e-12)
def test_basic_chemsep_PR():
kij = IPDB.get_ip_specific('ChemSep PR', ['124-38-9', '67-56-1'], 'kij')
assert_close(kij, 0.0583)
kij_auto = IPDB.get_ip_automatic(['124-38-9', '67-56-1'], 'PR kij', 'kij')
assert_close(kij, kij_auto)
kij_missing = IPDB.get_ip_specific('ChemSep PR', ['1249-38-9', '67-56-1'], 'kij')
assert kij_missing == 0
assert False == IPDB.has_ip_specific('ChemSep PR', ['1249-38-9', '67-56-1'], 'kij')
assert True == IPDB.has_ip_specific('ChemSep PR', ['124-38-9', '67-56-1'], 'kij')
assert IPDB.get_tables_with_type('PR kij') == ['ChemSep PR']
# interaction parameter matrix
kij_C1C4 = IPDB.get_ip_symmetric_matrix('ChemSep PR', ['74-82-8', '74-84-0', '74-98-6', '106-97-8'], 'kij')
kij_C1C4_known = [[0.0, -0.0059, 0.0119, 0.0185],
[-0.0059, 0.0, 0.0011, 0.0089],
[0.0119, 0.0011, 0.0, 0.0033],
[0.0185, 0.0089, 0.0033, 0.0]]
assert_close2d(kij_C1C4, kij_C1C4_known)
# Test for asymetric works the same since the model is asymmetric
kij_C1C4 = IPDB.get_ip_symmetric_matrix('ChemSep PR', ['74-82-8', '74-84-0', '74-98-6', '106-97-8'], 'kij')
assert_close2d(kij_C1C4, kij_C1C4_known)
def test_basic_chemsep_UNIQUAC():
tausB = IPDB.get_ip_asymmetric_matrix(name='ChemSep UNIQUAC', CASs=['64-17-5', '7732-18-5'], ip='bij')
assert_close2d(tausB, [[0.0, -87.46005814161899], [-55.288075960115854, 0.0]], rtol=1e-5)
def run_validate_db():
from thermo.interaction_parameters import ip_files
for name in ip_files.keys():
IPDB.validate_table(name)