#!/usr/bin/python3
# -*- coding: utf-8 -*-
'''Pychemqt, Chemical Engineering Process simulator
Copyright (C) 2009-2025, Juan José Gómez Romera <jjgomera@gmail.com>
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.'''
from lib import unidades
from lib.compuestos import atomic_decomposition
from lib.newComponent._base import GroupContribution
[docs]
class Wen(GroupContribution):
"""
Group contribution for definition of unknown component using the Wen-Qiang
procedure (2001). This method is able to calculate the critical properties.
The resulting instance has all the necessary properties to use in PFD as a
predefined compound, using general properties for calculation of other
mandatory properties don't defined by the method.
Parameters
----------
group : array
List with group index
contribution : float
List with group count ocurrences
M: float, optional
Molecular weight, [-]
Tb : float, optional
Normal boiling temperature, [K]
SG: float, optional
Specific gravity, [-]
Notes
-----
Tb, M and SG are optional input, anyway know them improve the estimation
Examples
--------
Example 1 in [1]_, Tc of n-Butylaniline
The last group containing a carbon-adjacent atom pair has a typo, must be
=C<[r]/>N-
>>> cmp = Wen(Tb=513.9, group=[1, 11, 18, 87, 96, 99, 135],
... contribution=[1, 5, 1, 10, 2, 1, 1])
>>> "%0.3f" % cmp.Tc
'721.275'
>>> cmp.formula
'C10H15N'
Example 2 in [1]_, Pc of Benzoic acid
>>> cmp = Wen(group=[87, 93, 96, 114], contribution=[10, 1, 1, 1])
>>> "%0.3f" % cmp.Pc.MPa
'4.547'
Example 3 in [1]_, Vc of chloropentafluorobenzene
>>> cmp = Wen(group=[96, 101, 102], contribution=[12, 5, 1])
>>> "%0.1f" % (cmp.Vc.ccg*cmp.M)
'374.6'
>>> cmp.formula
'C6F5Cl'
"""
__title__ = "Wen-Qiang (2001)"
__doi__ = {
1:
{"autor": "Wen, X., Quiang, Y.",
"title": "A New Group Contribution Method for Estimating Critical "
"Properties of Orgnic Compounds",
"ref": "Ind. Eng. Chem. Res. 40(26) (2001) 6245-6250.",
"doi": "10.1021/ie010374g"}}
__coeff__ = {
# Table III
"tc": [-2.885, 2.424, 0.048, 22.766, -3.404, 2.495, 2.275, 2.602,
-1.601, 0.000, 35.848, 2.124, -0.708, 22.576, -3.085, 1.578,
-0.030, 2.256, -2.322, 2.549, 13.769, 20.882, 25.177, 1.934,
-3.377, 0.000, 0.000, -1.765, -3.163, -5.588, 0.830, 11.483,
2.183, -7.415, 0.007, -0.651, 0.178, -4.384, -0.502, 6.664,
9.639, 2.262, -1.648, 0.000, 5.838, 2.218, 10.659, -2.228,
0.017, 3.541, -0.748, -1.248, 9.056, 4.564, 2.737, 0.007, 1.136,
-0.008, 13.166, -0.009, -2.298, 9.242, 1.143, -11.918, 0.007,
-0.953, 0.000, 0.000, 5.993, 3.162, 0.000, 2.707, 3.180, 6.070,
13.625, 7.842, 5.897, 0.004, -781.237, 2.367, 0.000, -7.274,
3.798, 5.571, 2.446, -1.223, 0.754, 2.852, 2.013, 7.937, 14.661,
10.141, -0.603, 2.172, 0.000, 0.009, 4.660, -2.465, 3.701,
1.700, 6.344, -5.547, 5.600, 12.840, 28.472, 10.144, 18.220,
15.436, 20.655, 11.326, 13.047, 34.349, 35.591, 34.476, 35.009,
7.041, 9.909, 9.193, 1.933, 16.126, 23.640, 9.697, 15.542,
3.835, 11.598, 4.679, 22.777, 18.847, 8.357, 0.003, 11.032,
14.462, 16.658, 1.251, 15.982, 17.609, 16.935, 16.840, 0.001,
0.004],
"Pc": [9.361, 4.035, 2.682, 7.267, 9.548, 3.297, 1.286, 2.797, 5.280,
0.000, 2.517, 1.454, 0.314, 5.065, 9.483, 2.239, 0.038, 1.497,
3.545, 1.851, 1.707, 1.517, 3.345, 0.460, 0.358, 0.000, 6.274,
1.087, 0.187, 3.501, 2.770, 1.318, -0.282, 0.141, 6.690, -0.032,
-0.013, 0.214, 2.885, 2.880, 2.604, 3.648, 4.393, 0.000, 2.686,
0.731, 5.158, 3.462, 0.000, -0.290, -1.534, 3.842, 2.532,
1.624, 0.305, 0.000, 2.352, 0.000, -0.864, -0.854, 3.177,
2.036, 1.668, 0.000, -0.001, -3.595, 0.000, 0.000, -1.661,
-0.802, 5.880, 1.006, 2.175, 0.535, 0.000, -0.152, -4.382,
0.000, 0.000, 0.464, 0.000, 4.682, 1.848, -5.905, 0.883, 1.355,
-0.296, 0.680, 0.853, 0.275, -0.001, 0.189, 1.671, 2.011, 4.716,
-0.004, -0.064, -0.225, -1.345, 5.744, -0.319, 3.029, 3.476,
4.375, 3.073, 1.662, 2.422, 1.621, 0.037, 1.516, -0.543, -2.792,
1.524, -0.406, 0.855, -0.026, 2.966, 1.840, 2.188, 1.785,
-0.332, -0.622, 5.780, 0.078, 0.001, 1.800, 0.000, -1.320,
4.158, 0.005, -1.452, -2.250, -0.001, 0.000, -3.152, -4.585,
-7.394, 0.000, 0.000, -0.002],
"vc": [125.58, 86.72, 70.64, 105.31, 45.38, 91.08, 62.82, 113.65,
49.86, 0.00, 200.24, 28.22, 14.98, 44.98, 0.07, 46.54, 13.89,
57.95, -20.09, 81.10, 103.74, 127.10, 0.00, 5.53, 2.54, 0.00,
0.00, 16.98, 1.47, -46.51, 55.26, 84.21, -4.52, -16.38, 0.00,
0.00, -0.08, -3.45, 44.84, 75.12, 98.04, 78.05, 80.34, 0.00,
38.30, 23.00, 136.00, 28.40, 0.00, 0.00, 21.77, 68.06, 98.13,
20.29, 5.01, 0.00, 3.48, 0.00, 62.65, -99.32, 48.52, 77.32,
69.56, 0.01, -95.79, 18.23, 0.00, 0.00, 14.19, 77.52, 0.00,
27.84, 46.55, 38.22, 0.00, 50.59, -0.02, 0.00, 0.00, 34.33,
0.00, 0.00, 36.94, 0.04, 36.83, 4.71, 0.00, 23.60, 51.71, 52.22,
0.00, 45.09, -2.49, 112.28, 0.00, 0.00, 9.87, -49.16, 5.85,
-64.77, 5.54, 40.93, 78.55, 95.28, 122.28, 0.00, 113.89, 0.00,
0.00, 46.35, -81.99, 0.00, 127.31, 112.99, 0.00, 74.01, 60.54,
39.13, -68.36, 0.00, -28.91, 17.46, 165.84, 94.53, -0.01, 0.00,
0.00, 58.88, 46.41, 0.01, 101.11, 59.67, 0.00, 0.00, 110.06,
138.33, 131.47, 0.00, 0.00, -0.01, ],
"tc_": [-8.8072, -1.1863, 2.0695, 0.8880, 0.4312, -2.9673, -5.6886,
-1.8098, -0.5794, -0.0174, 4.5913, 2.2116, 5.2478, 0.5832,
3.3562, -0.2371, -0.0296, 2.8167, 2.9084, 1.0111, -0.8130,
-1.3763, -0.0022, 2.7600, 7.5553, 0.0000, 0.0000, 0.3694,
0.9548, 3.9991, 1.6760, 0.5273, 2.7770, 5.3585, -0.0076,
0.8857, -0.0093, 0.7629, 0.7647, 1.6201, 0.4661, 1.7766,
4.6760, 0.0000, -1.4353, 1.5808, -5.4993, 13.0182, -0.1973,
-5.5762, -2.5308, -1.7201, -0.9027, 0.4717, 0.9585, -0.0014,
6.5524, 0.0038, -4.2721, 0.0060, 1.3320, 0.6099, -1.1118,
-6.0111, -0.0038, 4.4394, 0.0000, 0.0000, -6.3639, -0.8632,
0.0000, 0.5719, 1.2736, -0.1301, -0.9306, 0.1783, 2.0133,
0.0204, 0.0000, 0.0094, 0.0000, 0.7476, 2.4465, 4.1358,
-1.5784, 4.0418, -1.1378, 0.3159, -0.1566, -1.1410, 0.4046,
-0.0075, 5.6200, 7.6978, 0.0000, -0.0180, 1.2080, -4.5849,
0.8675, 7.0762, 2.773, 0.7764, 1.3463, 0.2835, 0.0770, 0.6733,
-1.1847, 5.4387, -4.3184, 1.0536, -3.2089, 6.8866, 12.5998,
14.3778, 10.1056, 2.6863, 5.4168, 11.107, 8.7813, 15.4803,
-0.4178, 2.5145, 9.8751, 9.4595, 15.4000, 1.3670, 7.2107,
12.1779, 11.7647, 0.0013, 6.3813, -4.7655, 2.7693, -0.5727,
1.4762, 4.2350, 7.5331, 5.1503, 0.0019, 0.0590],
# Name and element composition
"txt": [("CH3- & H",), # 0
("CH3- & >C<",),
("CH3- & =C<",),
("CH3- & ≡C-",),
("CH3- & >C< [r]",),
("CH3- & =C< [r]",),
("CH3- & -O-",),
("CH3- & -S-",),
("CH3- & >N-",),
("CH3- & =N-",),
("CH3- & -NO2",), # 10
("-CH2- & >C<",),
("-CH2- & =C<",),
("-CH2- & ≡C-",),
("-CH2- & >C< [r]",),
("-CH2- & =C< [r]",),
("-CH2- & -O-",),
("-CH2- & -S-",),
("-CH2- & >N-",),
("-CH2- & F-",),
("-CH2- & Cl-",), # 20
("-CH2- & Br-",),
("-CH2- & I-",),
(">CH- & >C<",),
(">CH- & =C<",),
(">CH- & ≡C-",),
(">CH- & >C< [r]",),
(">CH- & =C< [r]",),
(">CH- & -O-",),
(">CH- & >N-",),
(">CH- & F-",), # 30
(">CH- & Cl-",),
(">C< & >C<",),
(">C< & =C<",),
(">C< & ≡C-",),
(">C< & >C< [r]",),
(">C< & =C< [r]",),
(">C< & -O-",),
(">C< & F-",),
(">C< & Cl-",),
(">C< & Br-",), # 40
("=CH2 & =C<",),
("=CH2 & =C=",),
("=CH2 & =C< [r]",),
("=CH- & >C<",),
("=CH- & =C<",),
("=CH- & ≡C-",),
("=CH- & =C=",),
("=CH- & >C< [r]",),
("=CH- & =C< [r]",),
("=CH- & -O-",), # 50
("=CH- & F-",),
("=CH- & Cl-",),
("=C< & >C<",),
("=C< & =C<",),
("=C< & ≡C-",),
("=C< & =C=",),
("=C< & =C< [r]",),
("=C< & =O",),
("=C< & >N-",),
("=C< & F-",), # 60
("=C< & Cl-",),
("≡CH & ≡C-",),
("≡C- & >C<",),
("≡C- & =C<",),
("≡C- & ≡C-",),
("≡C- & >C< [r]",),
("≡C- & =C< [r]",),
("=C= [r] & =C<",),
("=C= [r] & =O",),
("=C= [r] & =N-",), # 70
("-CH2- [r] & >C< [r]",),
("-CH2- [r] & =C< [r]",),
("-CH2- [r] & -O- [r]",),
("-CH2- [r] & -S- [r]",),
("-CH2- [r] & >N- [r]",),
(">CH- [r] & >C<",),
(">CH- [r] & =C<",),
(">CH- [r] & ≡C-",),
(">CH- [r] & >C< [r]",),
(">CH- [r] & =C< [r]",), # 80
(">CH- [r] & -O-",),
(">CH- [r] & -O- [r]",),
(">C< [r] & >C<",),
(">C< [r] & >C< [r]",),
(">C< [r] & F-",),
("=CH- [r] & >C< [r]",),
("=CH- [r] & =C< [r]",),
("=CH- [r] & -O- [r]",),
("=CH- [r] & -S- [r]",),
("=CH- [r] & >N- [r]",), # 90
("=CH- [r] & =N- [r]",),
("=C< [r] & >C<",),
("=C< [r] & =C<",),
("=C< [r] & ≡C-",),
("=C< [r] & >C< [r]",),
("=C< [r] & =C< [r]",),
("=C< [r] & -O-",),
("=C< [r] & -O- [r]",),
("=C< [r] & >N-",),
("=C< [r] & >N- [r]",), # 100
("=C< [r] & F-",),
("=C< [r] & Cl-",),
("=C< [r] & Br-",),
("=C< [r] & I-",),
("-CHO & -H",),
("-CHO & >C<",),
("-CHO & =C<",),
("-CHO & =C< [r]",),
("-CO & >C<",),
("-CO & =C< [r]",), # 110
("-COOH & -H",),
("-COOH & >C<",),
("-COOH & =C<",),
("-COOH & =C< [r]",),
("-COO- & -H",),
("-COO- & >C<",),
("-COO- & =C<",),
("-COO- & =C< [r]",),
(">C2O3 & =C<",),
(">C2O3 & =C< [r]",), # 120
(">CO [r] & >C< [r]",),
("-CN & -H",),
("-CN & >C<",),
("-CN & =C<",),
("-CN & ≡C-",),
("-CN & =C< [r]",),
# Group Structural Unit Parameter
("-OH", ),
("-O-", ),
("-O- (cyclic)", ),
("-OH (Aromatic)", ), # 130
("-SH", ),
("-S-", ),
("-S- (cyclic)", ),
("-NH2", ),
(">NH", ),
(">N-", ),
("=N-", ),
(">NH (cyclic)", ),
(">N- (cyclic)", )]}
FirstOrder = 127
SecondOrder = 140
[docs]
def calculo(self):
"""Calculation procedure"""
# Use the input properties
# SG is defined in base class
if self.kwargs["M"]:
M = self.kwargs["M"]
else:
M = self._M()
self.M = unidades.Dimensionless(M)
tc, pc, vc, tc_ = 0, 0, 0, 0
for i, c in zip(self.kwargs["group"], self.kwargs["contribution"]):
tc += c*self.__coeff__["tc"][i]
tc_ += c*self.__coeff__["tc_"][i]
pc += c*self.__coeff__["Pc"][i]
vc += c*self.__coeff__["vc"][i]
if self.kwargs["Tb"]:
self.Tb = unidades.Temperature(self.kwargs["Tb"])
Tc = (((127.754+tc_)/1e2)**-2+1)*self.Tb
self.Tc = unidades.Temperature(Tc)
else:
self.Tc = unidades.Temperature(((4.72+tc)*1e6)**(1/2.747))
self.Pc = unidades.Pressure(((37.293+pc)/1e2)**-2, "MPa")
self.Vc = unidades.SpecificVolume((-27.04+vc)/self.M, "ccg")
GroupContribution.calculo(self)
[docs]
def _group(self):
"""Specific procedure to calculate the molecular weight of compound
from group contribution"""
# TODO: Add group check coherent definition
group = []
rest = {}
for i, c in zip(self.kwargs["group"], self.kwargs["contribution"]):
if "&" in self.__coeff__["txt"][i][0]:
grp = self.__coeff__["txt"][i][0].split(" & ")[0]
second = self.__coeff__["txt"][i][0].split(" & ")[1]
# Discard second term with carbons and add the heteroatoms term
grp2 = atomic_decomposition(second)
if "H" in grp2 or "F" in grp2 or "Cl" in grp2 or \
"Br" in grp2 or "I" in grp2:
for x in range(c):
group.append(grp2)
else:
grp = self.__coeff__["txt"][i][0]
for x in range(c):
cmp = grp
molecule = grp
# Clean additional comment of group, ring flag and other,
# separated of main group by spaces
if " " in cmp:
cmp = cmp.split(" ")[0]
# Calculate the remain appeareances of group contributions
# X- : X is one connected so don't appearance reamaining
# -X- : X has 2 connection so must be stay in another group
# -X<: X has 3 connection so must be stay in other 2 group
# >X<: X has 4 connection so must be stay in other 3 group
restLink = -1
if cmp[0] in ("-=≡"):
restLink += 1
molecule = molecule[1:]
elif cmp[0] == ">":
restLink += 2
molecule = molecule[1:]
if cmp[-1] in ("-=≡"):
restLink += 1
molecule = molecule[:-1]
elif cmp[-1] == "<":
restLink += 2
molecule = molecule[:-1]
if grp in rest and rest[grp]:
rest[grp] -= 1
else:
rest[grp] = restLink
group.append(atomic_decomposition(molecule))
return group
