def _mixture(self, eq, xi, par):
"""Apply mixing rules to individual parameters to get the mixture
parameters for EoS
Although it possible use any of available mixing rules, for now other
properties calculation as fugacity helmholtz free energy are defined
using the vdW mixing rules.
Parameters
----------
eq : str
codename of equation, PR, SRK...
xi : list
Molar fraction of component, [-]
par : list
list with individual parameters of equation, [-]
Returns
-------
mixpar : list
List with mixture parameters, [-]
"""
self.kij = Kij(self.mezcla.ids, eq)
mixpar = Mixing_Rule(xi, par, self.kij)
return mixpar
def __init__(self, T, P, mezcla):
ai=[]
bi=[]
aci=[]
mi=[]
for componente in mezcla.componente:
a, b, ac, m=self.__lib(componente, T)
ai.append(a)
bi.append(b)
aci.append(ac)
mi.append(m)
self.kij=Kij(PR)
a, b=mezcla.Mixing_Rule([ai, bi], self.kij)
tdadt=0
for i in range(len(mezcla.componente)):
for j in range(len(mezcla.componente)):
tdadt-=mezcla.fraccion[i]*mezcla.fraccion[j]*mi[j]*(aci[i]*aci[j]*mezcla.componente[j].tr(T))**0.5*(1-self.kij[i][j])
self.ai=ai
self.bi=bi
self.b=b
self.tita=a
self.delta=2*b
self.epsilon=-b**2
self.eta=b
self.u=2
self.w=-1
self.dTitadT=tdadt
super(PR_Mathias_Copeman, self).__init__(T, P, mezcla)
def __init__(self, T, P, mezcla):
ai=[]
bi=[]
aci=[]
mi=[]
for componente in mezcla.componente:
a, b, ac, m=self.__lib(componente, T)
ai.append(a)
bi.append(b)
aci.append(ac)
mi.append(m)
self.kij=Kij(SRK)
a, b=mezcla.Mix_van_der_Waals([ai, bi], self.kij)
tdadt=0
for i in range(len(mezcla.componente)):
for j in range(len(mezcla.componente)):
tdadt-=mezcla.fraccion[i]*mezcla.fraccion[j]*mi[j]*(aci[i]*aci[j]*mezcla.componente[j].tr(T))**0.5*(1-self.kij[i][j])
self.ai=ai
self.bi=bi
self.b=b
self.tita=a
self.delta=b
self.epsilon=0
self.eta=b
self.u=1
self.w=0
self.dTitadT=tdadt
super(MSRK, self).__init__(T, P, mezcla)
def __init__(self, T, P, mezcla):
ai=[]
bi=[]
ci=[]
for componente in mezcla.componente:
a, b, c=self.__lib(componente, T)
ai.append(a)
bi.append(b)
ci.append(ac)
self.kij=Kij(SRK)
a, b=mezcla.Mix_van_der_Waals([ai, bi, ci], self.kij)
tdadt=0
self.ai=ai
self.bi=bi
self.ci=ci
self.b=b
self.tita=a
self.delta=b
self.epsilon=0
self.eta=b
self.u=c
self.w=0
self.dTitadT=tdadt
super(Fuller, self).__init__(T, P, mezcla)
def __init__(self, T, P, mezcla):
ai=[]
bi=[]
for componente in mezcla.componente:
a, b=self.__lib(componente, T)
ai.append(a)
bi.append(b)
self.kij=Kij(None)
a, b=mezcla.Mixing_Rule([ai, bi], self.kij)
tdadt=0
self.ai=ai
self.bi=bi
self.b=b
self.tita=a
self.delta=b
self.epsilon=0
self.eta=b
#TODO: Find relation between u,w y tita,delta, epsilon...
self.u=1
self.w=0
self.dTitadT=tdadt
super(RK, self).__init__(T, P, mezcla)
def __init__(self, T, P, mezcla):
x = mezcla.fraccion
ai = []
bi = []
for cmp in mezcla.componente:
a, b = self.__lib(cmp)
ai.append(a)
bi.append(b)
self.kij = Kij(mezcla.ids)
am, bm = Mixing_Rule(x, [ai, bi], self.kij)
self.ai = ai
self.bi = bi
self.b = bm
self.tita = am
self.delta = 0
self.epsilon = 0
super(vdW, self).__init__(T, P, mezcla)
def __init__(self, T, P, mezcla):
ai = []
bi = []
for componente in mezcla.componente:
a, b = self._lib(componente, T)
ai.append(a)
bi.append(b)
self.kij = Kij(mezcla.ids)
a, b = Mixing_Rule(mezcla.fraccion, [ai, bi], self.kij)
self.ai = ai
self.bi = bi
self.b = b
self.tita = a
self.delta = b
self.epsilon = 0
# #TODO: Find relation between u,w y tita,delta, epsilon...
# self.u = 1
# self.w = 0
super(RK, self).__init__(T, P, mezcla)
def __init__(self, T, P, mezcla):
ai=[]
bi=[]
for componente in mezcla.componente:
a, b=self.__lib(componente, T)
ai.append(a)
bi.append(b)
self.kij=Kij(None)
a, b=mezcla.Mixing_Rule([ai, bi], self.kij)
tdadt=0
self.ai=ai
self.bi=bi
self.b=b
self.tita=a
self.delta=b
self.epsilon=0
self.eta=b
self.u=1
self.w=0
self.dTitadT=tdadt
super(Wilson, self).__init__(T, P, mezcla)
def __init__(self, T, P, mezcla):
self.T = unidades.Temperature(T)
self.P = unidades.Pressure(P)
self.componente = mezcla.componente
self.zi = mezcla.fraccion
self.kij = Kij("BWRS")
Aoi = []
Boi = []
Coi = []
Doi = []
Eoi = []
ai = []
bi = []
ci = []
di = []
alfai = []
gammai = []
for compuesto in self.componente:
Ao_, Bo_, Co_, Do_, Eo_, a_, b_, c_, d_, alfa_, gamma_ = self._lib(
compuesto)
Aoi.append(Ao_)
Boi.append(Bo_)
Coi.append(Co_)
Doi.append(Do_)
Eoi.append(Eo_)
ai.append(a_)
bi.append(b_)
ci.append(c_)
di.append(d_)
alfai.append(alfa_)
gammai.append(gamma_)
Ao = Co = Do = Eo = Bo = a = b = c = d = alfa = gamma = 0
for i in range(len(self.componente)):
Bo += self.zi[i] * Boi[i]
a += self.zi[i] * ai[i]**(1. / 3)
b += self.zi[i] * bi[i]**(1. / 3)
c += self.zi[i] * ci[i]**(1. / 3)
d += self.zi[i] * di[i]**(1. / 3)
alfa += self.zi[i] * alfai[i]**(1. / 3)
gamma += self.zi[i] * gammai[i]**0.5
a = a**3
b = b**3
c = c**3
d = d**3
alfa = alfa**3
gamma = gamma**2
for i in range(len(self.componente)):
for j in range(len(self.componente)):
Ao += self.zi[i] * self.zi[j] * Aoi[i]**0.5 * Aoi[j]**0.5 * (
1 - self.kij[i][j])
Co += self.zi[i] * self.zi[j] * Coi[i]**0.5 * Coi[j]**0.5 * (
1 - self.kij[i][j])**3
Do += self.zi[i] * self.zi[j] * Doi[i]**0.5 * Doi[j]**0.5 * (
1 - self.kij[i][j])**4
Eo += self.zi[i] * self.zi[j] * Eoi[i]**0.5 * Eoi[j]**0.5 * (
1 - self.kij[i][j])**5
self.Aoi = Aoi
self.Boi = Boi
self.Coi = Coi
self.Doi = Doi
self.Eoi = Eoi
self.ai = ai
self.bi = bi
self.ci = ci
self.di = di
self.alfai = alfai
self.gammai = gammai
self.Ao = Ao
self.Co = Co
self.Do = Do
self.Eo = Eo
self.Bo = Bo
self.a = a
self.b = b
self.c = c
self.d = d
self.alfa = alfa
self.gamma = gamma
Vm = lambda V: self.P.atm - R_atml * self.T / V - (
Bo * R_atml * self.T - Ao - Co / self.T**2 + Do / self.T**3 - Eo /
self.T**4) / V**2 - (
b * R_atml * self.T - a - d / self.T) / V**3 - alfa * (
a + d / self.T) / V**6 - c / self.T**2 / V**3 * (
1 + gamma / V**2) * exp(-gamma / V**2)
# Usamos SRK para estimar los volumenes de ambas fases usados como valores iniciales en la iteeración
srk = SRK(T, P, mezcla)
Z_srk = srk.Z
Vgo = Z_srk[0] * R_atml * T / P
Vlo = Z_srk[1] * R_atml * T / P
Vg = fsolve(Vm, Vgo)
Vl = fsolve(Vm, Vlo)
self.V = r_[Vg, Vl] #mol/l
self.Z = P * self.V / R_atml / T
self.H_exc = (
Bo * R_atml * self.T - 2 * Ao - 4 * Co / self.T**2 +
5 * Do / self.T**3 - 6 * Eo / self.T**4) / self.V + (
2 * b * R_atml * self.T - 3 * a - 4 * d / self.T
) / 2 / self.V**2 + alfa / 5 * (
6 * a + 7 * d / self.T) / self.V**5 + c / gamma / self.T**2 * (
3 - (3 + gamma / self.V**2 / 2 - gamma**2 / self.V**4) *
exp(-gamma / self.V**2))
self.x, self.xi, self.yi, self.Ki = self._Flash()
def __init__(self, ids, EoSIndex=0, parent=None):
"""Constructor"""
super(Ui_BIP, self).__init__(parent)
self.setWindowTitle(
QtWidgets.QApplication.translate(
"pychemqt", "BIP (Binary interaction parameters)"))
lyt = QtWidgets.QGridLayout(self)
lyt.addWidget(QtWidgets.QLabel("EoS"), 1, 1)
self.eleccion = QtWidgets.QComboBox()
lyt.addWidget(self.eleccion, 1, 2)
lyt.addItem(
QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Fixed), 1, 3)
self.stacked = QtWidgets.QStackedWidget()
lyt.addWidget(self.stacked, 2, 1, 1, 3)
# Get component names to show in table header
names = []
for cmp in ids:
databank.execute("SELECT id, name FROM compuestos WHERE id==%i" %
cmp)
names.append("%4i - %s" % databank.fetchone())
args = (len(ids), len(ids))
kw = {
"stretch": False,
"readOnly": True,
"horizontalHeader": names,
"verticalHeaderLabels": names
}
title = {"WILSON": "Aij", "UNIQUAC": "ΔUij", "NRTL": "Gij"}
# Iterate over the EoS available
for EoS in EoSBIP:
self.eleccion.addItem(EoS)
k = Kij(ids, EoS)
widget = QtWidgets.QWidget()
lyt2 = QtWidgets.QVBoxLayout(widget)
lyt2.addWidget(QtWidgets.QLabel(title.get(EoS, "Kij")))
table1 = Tabla(*args, **kw)
lyt2.addWidget(table1)
# Special case for NRTL with two interaction parameters matrix
if EoS == "NRTL":
lyt2.addWidget(QtWidgets.QLabel("α"))
table2 = Tabla(*args, **kw)
lyt2.addWidget(table2)
kij, aij = k
table1.setData(kij)
table2.setData(aij)
table1.resizeColumnsToContents()
table2.resizeColumnsToContents()
else:
table1.setData(k)
table1.resizeColumnsToContents()
self.stacked.addWidget(widget)
self.eleccion.currentIndexChanged.connect(self.stacked.setCurrentIndex)
button = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Cancel
| QtWidgets.QDialogButtonBox.Ok)
button.accepted.connect(self.accept)
button.rejected.connect(self.reject)
lyt.addWidget(button, 3, 1, 1, 3)
self.eleccion.setCurrentIndex(EoSIndex)
def _mixture(self, eq, ids, par):
self.kij = Kij(ids, eq)
mixpar = Mixing_Rule(self.mezcla.fraccion, par, self.kij)
return mixpar