"""Cubic EoS mixing rules implementations module."""
from abc import ABC, abstractmethod
import numpy as np
from yaeos.core import GeModel
from yaeos.lib import yaeos_c
[docs]
class CubicMixRule(ABC):
"""Cubic mix rule abstract class."""
[docs]
@abstractmethod
def set_mixrule(self, ar_model_id: int) -> None:
"""Set mix rule abstract method.
Changes the default mixing rule of the given cubic EoS model.
Parameters
----------
ar_model_id : int
ID of the cubic EoS model
Raises
------
NotImplementedError
Abstract error, this method must be implemented in the subclass
"""
raise NotImplementedError
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class QMR(CubicMixRule):
"""Quadratic mixing rule.
Parameters
----------
kij : array_like
kij binary interaction parameters matrix
lij : array_like
lij binary interaction parameters matrix
Attributes
----------
kij : array_like
kij binary interaction parameters matrix
lij : array_like
lij binary interaction parameters matrix
Example
-------
.. code-block:: python
from yaeos import QMR, SoaveRedlichKwong
kij = [[0.0, 0.1], [0.1, 0.0]]
lij = [[0.0, 0.02], [0.02, 0.0]]
mixrule = QMR(kij, lij) # Quadratic mixing rule instance
tc = [305.32, 469.7] # critical temperature [K]
pc = [48.72, 33.7] # critical pressure [bar]
w = [0.0995, 0.152] # acentric factor
model = SoaveRedlichKwong(tc, pc, w, mixrule)
"""
def __init__(self, kij, lij) -> None:
self.kij = np.array(kij, order="F")
self.lij = np.array(lij, order="F")
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def set_mixrule(self, ar_model_id: int) -> None:
"""Set quadratic mix rule method.
Parameters
----------
ar_model_id : int
ID of the cubic EoS model
"""
yaeos_c.set_qmr(ar_model_id, self.kij, self.lij)
[docs]
class QMRTD(CubicMixRule):
r"""Quadratic mixing rule, with temperature dependence.
..math::
k_{ij}(T) = k_{ij}^{\infty} + k_{ij}^0 \exp{\left(-T/T^{ref}\right)}
Parameters
----------
kij_0 : array_like
kij_0 binary interaction parameters matrix
kij_inf : array_like
kij_inf binary interaction parameters matrix
t_ref: array_like
Reference temperature
lij : array_like
lij binary interaction parameters matrix
Attributes
----------
kij_0 : array_like
kij_0 binary interaction parameters matrix
kij_inf : array_like
kij_inf binary interaction parameters matrix
t_ref: array_like
Reference temperature
lij : array_like
lij binary interaction parameters matrix
Example
-------
.. code-block:: python
from yaeos import QMRTD, SoaveRedlichKwong
kij_0 = [[0.0, 0.1], [0.1, 0.0]]
kij_inf = [[0.0, 0.1], [0.1, 0.0]]
Tref = [[0.0, 390], [390, 0.0]]
lij = [[0.0, 0.02], [0.02, 0.0]]
# Quadratic mixing rule instance
mixrule = QMRTD(kij_0, kij_inf, Tref, lij)
tc = [305.32, 469.7] # critical temperature [K]
pc = [48.72, 33.7] # critical pressure [bar]
w = [0.0995, 0.152] # acentric factor
model = SoaveRedlichKwong(tc, pc, w, mixrule)
"""
def __init__(self, kij_0, kij_inf, t_ref, lij) -> None:
self.kij_0 = np.array(kij_0, order="F")
self.kij_inf = np.array(kij_inf, order="F")
self.t_ref = np.array(t_ref, order="F")
self.lij = np.array(lij, order="F")
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def set_mixrule(self, ar_model_id: int) -> None:
"""Set mix rule method."""
yaeos_c.set_qmrtd(
ar_model_id,
kij_0=self.kij_0,
kij_inf=self.kij_inf,
t_star=self.t_ref,
lij=self.lij,
)
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class MHV(CubicMixRule):
"""Modified Huron-Vidal mixing rule.
Parameters
----------
ge : GeModel
Excess Gibbs energy model
q : float
q parameter. Use:
q = -0.594 for Soave-Redlich-Kwong
q = -0.53 for Peng-Robinson
q = -0.85 for Van der Waals
lij : array_like, optional
lij binary interaction parameters matrix, by default None
Attributes
----------
ge : GeModel
Excess Gibbs energy model
q : float
q parameter
lij : array_like
lij binary interaction parameters matrix
Example
-------
.. code-block:: python
from yaeos import MHV, SoaveRedlichKwong, NRTL
tc = [647.14, 513.92] # critical temperature [K]
pc = [220.64, 61.48] # critical pressure [bar]
w = [0.344, 0.649] # acentric factor
a = [[0, 3.458], [-0.801, 0]] # NRTL aij parameters
b = [[0, -586.1], [246.2, 0]] # NRTL bij parameters
c = [[0, 0.3], [0.3, 0]] # NRTL cij parameters
ge_model = NRTL(a, b, c)
mixrule = MHV(ge_model, q=-0.53)
model_mhv = PengRobinson76(tc, pc, w, mixrule)
"""
def __init__(self, ge: GeModel, q: float, lij=None) -> None:
self.ge = ge
self.q = q
self.lij = np.array(lij, order="F")
[docs]
def set_mixrule(self, ar_model_id: int) -> None:
"""Set modified Huron-Vidal mix rule method.
Parameters
----------
ar_model_id : int
ID of the cubic EoS model
"""
yaeos_c.set_mhv(ar_model_id, self.ge.id, self.q)
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class HV(CubicMixRule):
"""Huron-Vidal mixing rule.
Parameters
----------
ge : GeModel
Excess Gibbs energy model
Attributes
----------
ge : GeModel
Excess Gibbs energy model
Example
-------
.. code-block:: python
from yaeos import HV, SoaveRedlichKwong, NRTL
tc = [647.14, 513.92] # critical temperature [K]
pc = [220.64, 61.48] # critical pressure [bar]
w = [0.344, 0.649] # acentric factor
a = [[0, 3.458], [-0.801, 0]] # NRTL aij parameters
b = [[0, -586.1], [246.2, 0]] # NRTL bij parameters
c = [[0, 0.3], [0.3, 0]] # NRTL cij parameters
ge_model = NRTL(a, b, c)
mixrule = HV(ge_model)
model_hv = PengRobinson76(tc, pc, w, mixrule)
"""
def __init__(self, ge: GeModel) -> None:
self.ge = ge
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def set_mixrule(self, ar_model_id: int) -> None:
"""Set modified Huron-Vidal mix rule method.
Parameters
----------
ar_model_id : int
ID of the cubic EoS model
"""
yaeos_c.set_hv(ar_model_id, self.ge.id)