#!/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 math import exp
from tools.qt import translate
from lib import unidades
from lib.newComponent._base import GroupContribution
[docs]
class Wilson(GroupContribution):
"""
Group contribution for definition of unknown component using the
Wilson-Jasperson procedure (1994). This method is able to calculate only
critical temperature and pressure.
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
ring : int
Ring in the atom, [-]
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 2-4 in [1]_, 2-ethylphenol critical properties
>>> c1 = Wilson(Tb=477.67, ring=1)
>>> c2 = Wilson(Tb=477.67, ring=1)
>>> c1(group=[3, 0, 5], contribution=[8, 10, 1])
>>> c2(group=[3, 0, 5, 42], contribution=[8, 10, 1, 1])
>>> "%0.1f %0.2f %0.1f" % (c1.Tc, c1.Pc.bar, c2.Tc)
'702.9 37.94 693.6'
>>> c1.formula
'C8H10O'
Example in pag 2-321 of [3]_, sec-butanol
>>> cmp = Wilson(Tb=372.9, group=[0, 5, 3, 41], contribution=[10, 1, 4, 1])
>>> "%0.2f %0.2f" % (cmp.Tc, cmp.Pc.bar)
'534.25 43.00'
"""
__title__ = "Wilson-Jasperson (1996)"
__doi__ = {
1:
{"autor": "Poling, B.E, Prausnitz, J.M, O'Connell, J.P",
"title": "The Properties of Gases and Liquids 5th Edition",
"ref": "McGraw-Hill, New York, 2001",
"doi": ""},
2:
{"autor": "Wilson, G.M. Jasperson, L.V.",
"title": "Critical constants Tc and Pc, estimation based on zero, "
"first and second order methods",
"ref": "Paper given at AIChE Spring National Meeting, New Orleans, "
"LA, USA, February 25-29, 1996.",
"doi": ""},
3:
{"autor": "",
"title": "Perry's Chemical Engineers' Handbook 9th Edition",
"ref": "McGraw-Hill (2019)",
"doi": ""}
}
kwargs = GroupContribution.kwargs.copy()
kwargs["ring"] = 0
__coeff__ = {
"tc": [0.002793, 0.320000, 0.019000, 0.008532, 0.019181, 0.020341,
0.008810, 0.036400, 0.088000, 0.020000, 0.012000, 0.007271,
0.011151, 0.016800, 0.014000, 0.018600, 0.059000, 0.031000,
0.007000, 0.010300, 0.012447, 0.013300, -0.027000, 0.175000,
0.017600, 0.007000, 0.020000, 0.010000, 0.000000, 0.005900,
0.017000, -0.027500, 0.219000, 0.013000, 0.011000, 0.014000,
-0.050000, 0.000000, 0.000000, 0.007000, 0.015000, 0.0350,
0.0100, -0.0075, -0.0040, 0.0000, -0.0550, 0.0170, -0.0150,
0.0170, -0.0200, 0.0020, 0.0000, -0.0250],
"Pc": [0.12660, 0.43400, 0.91000, 0.72983, 0.44805, 0.43360, 0.32868,
0.12600, 6.05000, 1.34000, 1.22000, 1.04713, 0.97711, 0.79600,
1.19000, 0.0, 0.0, 1.42000, 2.68000, 1.20000, 0.97151, 1.11000,
0.0, 1.11000, 2.71000, 1.69000, 1.95000, 0.0, 0.43000, 1.315930,
1.66000, 6.33000, 1.07000, 0.0, 1.08000, 0.0, 0.0, -0.08000,
0.69000, 2.05000, 2.04000, 0.00, 0.00, 0.00, 0.00, 0.50, 0.00,
0.50, 0.00, 1.50, 1.00, 0.00, 0.00, -0.50],
"txt": [("H",),
("He",),
("B",),
("C",),
("N",),
("O",),
("F",),
("Ne",),
("Al",),
("Si",),
("P",),
("S",),
("Cl",),
("Ar",),
("Ti",),
("V",),
("Ga",),
("Ge",),
("As",),
("Se",),
("Br",),
("Kr",),
("Rb",),
("Zr",),
("Nb",),
("Mo",),
("Sn",),
("Sb",),
("Te",),
("I",),
("Xe",),
("Cs",),
("Hf",),
("Ta",),
("W",),
("Re",),
("Os",),
("Hg",),
("Bi",),
("Rn",),
("U",),
# 2nd Order term
("-OH, C4 or less",),
("-OH, C5 or more",),
("-O-",),
("-NH2, >NH, >N-",),
("-CHO",),
(">CO",),
("-COOH",),
("-COO-",),
("-CN",),
("-NO2",),
("Organic Halides (once / molecule)",),
("-SH, -S-, -SS-",),
("Siloxane bond",)]}
FirstOrder = 41
SecondOrder = 54
[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 = 0
for i, c in zip(self.kwargs["group"], self.kwargs["contribution"]):
tc += c*self.__coeff__["tc"][i]
Pc += c*self.__coeff__["Pc"][i]
Nr = self.kwargs["ring"]
self.Tc = unidades.Temperature(self.Tb/(0.048271-0.019846*Nr+tc)**0.2)
self.Pc = unidades.Pressure(0.0186233*self.Tc/(-0.96601+exp(
-0.00922295-0.0290403*Nr+0.041*Pc)), "bar")
GroupContribution.calculo(self)
