Source code for yaeos.models.residual_helmholtz.cubic_eos.mixing_rules

"""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




class CubicMixRule(ABC):
    """Cubic mix rule abstract class."""



    @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






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")



    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)






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")



    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,
        )






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")



    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)






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



    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)