#!/usr/bin/python3
# -*- coding: utf-8 -*-
'''Pychemqt, Chemical Engineering Process simulator
Copyright (C) 2009-2023, 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 numpy import zeros
from lib import config
from lib.sql import databank
EoSBIP = ["SRK", "PR", "APISRK", "BWRS", "NRTL", "UNIQUAC", "WILSON"]
[docs]
def Kij(ids, EOS=None, dat=None):
"""Calculate binary interaction matrix for component of mixture,
use bip data from database
Parameters
----------
ids : list
Index of components in database, [-]
EOS : string
Code of equation of state: SRK, APISRK, PR, BWRS, NRTL, UNIQUAC, WILSON
dat : dict
For EoS with interaction parameter don't defined in database
"""
# Return null bip if EOS is not specified
if EOS is None or (EOS not in EoSBIP and dat is None):
kij = zeros((len(ids), len(ids)))
return kij
# Continue with real procedure
# Simple case with only a symetric parameter
if EOS in ["SRK", "APISRK", "PR", "BWRS"]:
kij = []
query = "SELECT kij FROM %sbip WHERE i=? AND j=?" % EOS
for i in ids:
kiji = []
for j in ids:
i_ = min(i, j)
j_ = max(i, j)
databank.execute(query, (i_, j_))
k = databank.fetchone()
if k:
kiji.append(float(k[0]))
else:
kiji.append(0)
kij.append(kiji)
return kij
elif EOS == "LK":
kij = []
for i in ids:
kiji = []
for j in ids:
key = f"{i}-{j}"
key2 = f"{j}-{i}"
if key in dat:
kiji.append(dat[key])
elif key2 in dat:
kiji.append(dat[key2])
else:
kiji.append(1)
kij.append(kiji)
return kij
# Asymetric BIP
else:
kij = []
query = "SELECT * FROM %sbip WHERE i=? AND j=?" % EOS
for i in ids:
kiji = []
for j in ids:
i_ = min(i, j)
j_ = max(i, j)
databank.execute(query, (i_, j_))
k = databank.fetchone()
if i == i_ and k:
kiji.append(float(k[3]))
elif k:
kiji.append(float(k[4]))
else:
kiji.append(0)
kij.append(kiji)
# Get second parameter for NRTL
if EOS == "NRTL":
alpha = []
query = "SELECT alpha FROM NRTLbip WHERE i=? AND j=?"
for i in ids:
alphai = []
for j in ids:
i_ = min(i, j)
j_ = max(i, j)
databank.execute(query, (i_, j_))
a = databank.fetchone()
if a:
alphai.append(float(a[0]))
else:
alphai.append(0)
alpha.append(alphai)
return kij, alpha
else:
return kij
# Mixing Rules
[docs]
def Mix_vdW1f(xi, parameters, kij):
"""Mixing rules of van der Waals"""
ai = parameters[0]
bi = parameters[1:]
# Geometric mean rule for croos-energy parameter
a = 0
for x_i, a_i, kiji in zip(xi, ai, kij):
for x_j, a_j, k in zip(xi, ai, kiji):
a += x_i * x_j * (a_i*a_j)**0.5 * (1-k)
# Arithmetic mean rule for the aditional parameters
b = []
for b_i in bi:
suma = 0
for x_i, bii in zip(xi, b_i):
suma += x_i*bii
b.append(suma)
return tuple([a]+b)
[docs]
def Mix_Stryjek_Vera(self, parameters, kij):
"""Mixing rules of Stryjek and Vera (1986)"""
ai = parameters[0]
bi = parameters[1:]
b = [0]*len(bi)
a = 0
for i in range(len(self.componente)):
for j in range(len(bi)):
b[j] += self.fraccion[i]*bi[j][i]
for j in range(len(self.componente)):
if kij[i][j] == 0 and kij[j][i] == 0:
k = 0.
else:
k = kij[i][j]*kij[j][i]/(self.fraccion[i]*kij[i][j]+self.fraccion[j]*kij[j][i])
a += self.fraccion[i]*self.fraccion[j]*(ai[i]*ai[j])**0.5*(1-k)
return tuple([a]+b)
[docs]
def Mix_Panagiotopoulos(parameters, kij):
"""Mixing Rules of Panagiotopoulos (1985)"""
ai = parameters[0]
bi = parameters[1:]
b = [0]*len(bi)
a = 0
for i in range(len(self.componente)):
for j in range(len(bi)):
b[j] += self.fraccion[i]*bi[j][i]
for j in range(len(self.componente)):
a += self.fraccion[i]*self.fraccion[j]*(ai[i]*ai[j])**0.5*(1-kij[i][j]+(kij[i][j]-kij[j][i])*self.fraccion[i])
return tuple([a]+b)
[docs]
def Mix_Melhem(parameters, kij):
"""Mixing Rules of Melhem (1991)"""
ai = parameters[0]
bi = parameters[1:]
b = [0]*len(bi)
a = 0
for i in range(len(self.componente)):
for j in range(len(bi)):
b[j] += self.fraccion[i]*bi[j][i]
for j in range(len(self.componente)):
a += self.fraccion[i]*self.fraccion[j]*(ai[i]*ai[j])**0.5*(1-kij[i][j]+(kij[i][j]-kij[j][i])*self.fraccion[i]/(self.fraccion[i]+self.fraccion[j]))
return tuple([a]+b)
mixing = [Mix_vdW1f, Mix_Stryjek_Vera, Mix_Panagiotopoulos, Mix_Melhem]
conf = config.getMainWindowConfig().getint("Thermo", "Mixing")
Mixing_Rule = mixing[conf]
