#!/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 tools.qt import translate
from lib import unidades
from lib.newComponent._base import GroupContribution
[docs]
class Li(GroupContribution):
"""
Group contribution for definition of unknown component using the
Li-Xia-Xiang procedure (2016). 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
Tb : float
Normal boiling temperature, [K]
M : float, optional
Molecular weight, [-]
SG : float, optional
Specific gravity, [-]
Notes
-----
M and SG are optional input, anyway know them improve the estimation
Examples
--------
Example A.1 in [1]_, critical temperature of hexanal
>>> cmp = Li(Tb=401.45, group=[0, 1, 2, 10, 14, 17],
... contribution=[6, 12, 1, 5, 1, 12])
>>> "%0.2f" % cmp.Tc
'588.90'
>>> cmp.formula
'C6H12O'
Example A.2 in [1]_, critical temperature of chlorotrimethylsilane
>>> cmp = Li(Tb=330.75, group=[0, 1, 6, 9, 24, 25, 17],
... contribution=[3, 9, 1, 1, 3, 1, 9])
>>> "%0.2f" % cmp.Tc
'497.69'
Example A.3 in [1]_, critical pressure of n-propyl formate
>>> cmp = Li(Tb=353.97, group=[0, 1, 2, 10, 14, 17, 13],
... contribution=[4, 8, 2, 2, 1, 8, 2])
>>> "%0.3f" % cmp.Pc.MPa
'4.033'
Example A.4 in [1]_, critical volume of acetic acid
The paper has a bug, the calculated value is erroneous
>>> cmp = Li(Tb=351.44, group=[0, 1, 2, 10, 14, 17, 16],
... contribution=[2, 4, 2, 1, 1, 3, 1])
>>> "%0.2f" % (cmp.Vc.ccg*cmp.M)
'180.65'
"""
__title__ = "Li-Xia-Xiang (2016)"
__doi__ = {
1:
{"autor": "Li, J., Xia, L., Xiang, S.",
"title": "A New Method Based on Elements and Chemical Bonds for "
"Organic Compounds Critical Properties Estimation",
"ref": "Fluid Phase Equil. 417 (2016) 1-6",
"doi": "10.1016/j.fluid.2016.01.008"}}
__coeff__ = {
"tc": [-0.0003, -0.0016, -0.0472, -0.0533, 0.0179, -0.0478, -0.0380,
0.0071, 0.0091, 0.0224, -0.0168, -0.0080, -0.0079, 0.0059,
0.0200, 0, -0.0114, -0.0001, 0.0285, 0.0358, 0.0071, 0.0091,
-0.0153, 0.0360, -0.0316, 0.0209, 0.0268, 0.0029, -0.0192,
0.0152, -0.0024, 0, 0.0180, 0.0171, 0, 0.0528, -0.0061, -0.0055,
0.0238, 0.0022, 0.0209, 0.0285, -0.0398],
"Pc": [0.3304, 0.0118, 1.0330, 0.4774, 0.5733, 0.9346, 1.1961, 0.9630,
1.4724, 0.0654, 0.3317, 0.2350, 0.0604, -0.1030, -0.6309,
0.0000, -0.6777, 0.0179, -0.2329, -0.1194, 0.9630, 1.4724,
0.2999, 0.2856, 0.6898, 0.1418, 0.1493, 0.0000, 0.0000, 0.0973,
0.2519, 0.0000, -0.0060, -0.1233, 0.0000, -0.6638, 0.1793,
0.0368, -0.2843, 0.1783, -0.0381, -0.1360, 0.4207],
"vc": [60.0289, 5.6116, 60.5913, -58.5859, 58.2972, 51.3276, 90.5686,
88.0064, 128.9134, 30.6559, 5.3217, 3.3178, -5.4347, -5.3629,
-15.8297, 0.0000, -12.3706, -1.3769, -9.4243, 8.1548, 88.0064,
128.9134, 29.1266, 29.0457, 27.0244, 46.3533, 49.2458, 0, 0,
19.6420, 48.3117, 0, 116.9220, 39.4229, 0, 23.5185, -2.1851,
-15.5277, -14.5939, 9.7344, 28.5488, 91.7583, -50.7082],
"txt": [("C",), # 0
("H",),
("O",),
("N",),
("S",),
("F",),
("Cl",),
("Br",),
("I",),
("Si",),
# 2nd Order term
("C-C",), # 10
("C=C",),
("C≡C",),
("C-O",),
("C=O",),
("O-O",),
("O-H",),
("C-H",),
("C-F",),
("C-Cl",),
("C-Br",), # 20
("C-I",),
("C-S",),
("C=S",),
("C-Si",),
("Si-Cl",),
("Si-O",),
("Si-H",),
("S-S",),
("S-H",),
("C-N",), # 30
("C=N",),
("C≡N",),
("N-H",),
("N-N",),
("N=O",),
("C-C [r]",),
("C=C [r]",),
("C-O [r]",),
("C-S [r]",),
("C-N [r]",), # 40
("C=N [r]",),
("benzene",)]}
FirstOrder = 10
SecondOrder = 43
[docs]
def isCalculable(self):
"""Procedure to define the status of input parameter"""
if not self.kwargs["Tb"]:
self.msg = translate("newComponent", "undefined boiling point")
self.status = 0
else:
return GroupContribution.isCalculable(self)
[docs]
def calculo(self):
self.Tb = unidades.Temperature(self.kwargs["Tb"])
if self.kwargs["M"]:
self.M = self.kwargs["M"]
else:
self.M = self._M()
tc, pc, vc = 0, 0, 0
for i, c in zip(self.kwargs["group"], self.kwargs["contribution"]):
tc += c*self.__coeff__["tc"][i]
pc += c*self.__coeff__["Pc"][i]
vc += c*self.__coeff__["vc"][i]
self.Tc = unidades.Temperature(self.Tb*(1.5530+tc)+18.9999)
self.Pc = unidades.Pressure(self.M/(1.2220+pc)**2, "MPa")
self.Vc = unidades.SpecificVolume(
(19.6531-1.2603*self.M+vc)/self.M, "ccg")
GroupContribution.calculo(self)
