#!/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 Klincewicz(GroupContribution):
"""
Group contribution for definition of unknown component using the
Klincewicz-Reid procedure (1984). 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
nogroup : boolean
Use the simple correlation without group contribution
Tb : float
Normal boiling temperature, [K]
M : float, optional
Molecular weight, [-]
SG : float, optional
Specific gravity, [-]
atoms : int, optional
Atoms count, [-]
Notes
-----
M and SG are optional input, anyway know them improve the estimation. This
method has a alternate not group contribution procedure known only Tb and M
Na is only necessary if the nogroup opcion is enabled
Examples
--------
Example in https://en.wikipedia.org/wiki/Klincewicz_method, acetone
>>> cmp = Klincewicz(Tb=329.25, group=[0, 18], contribution=[2, 1])
>>> "%0.2f %0.2f %0.2f" % (cmp.Tc, cmp.Pc.bar, cmp.Vc.ccg*cmp.M)
'510.48 45.69 213.52'
Same example without group contribution
>>> cmp = Klincewicz(Tb=329.25, M=58.08, atoms=10, nogroup=True)
>>> "%0.2f %0.4f %0.1f" % (cmp.Tc, cmp.Pc.bar, cmp.Vc.ccg*cmp.M)
'505.15 52.9098 205.2'
"""
__title__ = "Klincewicz (1984)"
__doi__ = {
1:
{"autor": "Klincewicz, K.M., Reid, R.C.",
"title": "Estimation of Critical Properties with Group Contribution "
"Methods",
"ref": "AIChE J. 30(1) (1984) 137-142",
"doi": "10.1002/aic.690300119"}}
kwargs = GroupContribution.kwargs.copy()
kwargs["nogroup"] = False
kwargs["atoms"] = 0
__coeff__ = {
# Table 6
"tc": [-2.433, 0.353, 4.253, 6.266, -0.335, 16.416, 12.435, -0.991,
3.786, 3.373, 7.169, 7.169, 5.623, -4.561, 7.341, -28.930,
5.389, 7.127, 4.332, 4.332, -25.085, 8.890, -4.153, 2.005,
2.773, 12.253, 8.239, -10.381, 28.529, 23.905, 31.537, 5.191,
18.353, 53.456, 94.186, -1.770, -1.770, -1.770, -1.770, 11.709],
"Pc": [0.026, -0.015, -0.046, -0.083, -0.027, -0.136, -0.111, -0.015,
-0.050, -0.066, -0.067, -0.067, -0.089, -0.056, -0.112, -0.190,
-0.143, -0.116, -0.196, -0.196, -0.251, -0.277, -0.127, -0.180,
-0.172, -0.163, -0.104, -0.064, -0.303, -0.311, -0.208, -0.067,
-0.244, -0.692, -1.051, 0.032, 0.032, 0.032, 0.032, -0.325],
"vc": [16.2, 16.1, 8.2, 12.1, 7.4, 8.95, -6.6, 13.9, 9.8, 5.1, 2.7,
2.7, 0.2, 7.5, 3.0, -24.0, -26.1, -36.6, -6.7, -6.7, -37.0,
-28.2, -0.1, 53.7, -8.0, -0.7, -18.4, 12.0, -27.7, -27.3, -61.9,
-34.1, -47.4, -148.1, -270.6, 0.8, 0.8, 0.8, 0.8, -39.2],
"txt": [("-CH3", ), # 0
("-CH2-", ),
("-CH2- (ring)", ),
(">CH-", ),
(">CH- (ring)", ),
(">C<", ),
(">C< (ring)", ),
("=CH2", ),
("=CH-", ),
("=CH- (ring)", ),
(">c=", ), # 10
("=c=", ),
(">C= (ring)", ),
("=CH", ),
("s-", ),
("-OH", ),
("-0-", ),
("-0- (ring)", ),
(">CO", ),
("-CHO", ),
("-COOH", ), # 20
("-CO-0-", ),
("-NH2", ),
(">NH", ),
(">NH (ring)", ),
(">N-", ),
("=N- (ring)", ),
("-CN", ),
("-SH", ),
("-S-", ),
("-S- (ring)", ), # 30
("-F", ),
("-C1", ),
("-Br", ),
("-I", ),
("-CF2", ),
("-CCl2", ),
("-CBr2", ),
("-CI2", ),
("-NO2", )]}
FirstOrder = 40
[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
elif self.kwargs["nogroup"]:
self.group = []
if not self.kwargs["M"]:
self.msg = translate(
"newComponent", "undefined molecular weight")
self.status = 0
elif not self.kwargs["atoms"]:
self.msg = translate(
"newComponent", "undefined atoms number of molecule")
self.status = 0
else:
self.status = 1
self.msg = ""
return True
else:
return GroupContribution.isCalculable(self)
[docs]
def calculo(self):
# Use the input properties
# SG is defined in base class
self.Tb = unidades.Temperature(self.kwargs["Tb"])
if self.kwargs["M"]:
M = self.kwargs["M"]
else:
M = self._M()
self.M = unidades.Dimensionless(M)
if self.kwargs["nogroup"]:
# No group calculation
self.Na = self.kwargs["atoms"]
# Eq 13-15
self.Tc = unidades.Temperature(50.2-0.16*self.M+1.41*self.Tb)
self.Pc = unidades.Pressure(
self.M/(0.335+0.009*self.M+0.019*self.Na)**2, "bar")
self.Vc = unidades.SpecificVolume(
(20.1+0.88*self.M+13.4*self.Na)/self.M, "ccg")
else:
Pc = tc = vc = 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]
# Eq 10-12
self.Tc = unidades.Temperature(45.4-0.77*self.M+1.55*self.Tb+tc)
self.Pc = unidades.Pressure(
self.M/(0.348+0.0159*self.M+Pc)**2, "bar")
self.Vc = unidades.SpecificVolume(
(25.2+2.8*self.M+vc)/self.M, "ccg")
GroupContribution.calculo(self)
