yaeos 4.0.0__cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl

yaeos/models/residual_helmholtz/cubic_eos/cubic_eos.py

@@ -0,0 +1,449 @@
+"""Cubic EoS implementations module."""
+
+from yaeos.core import ArModel
+from yaeos.lib import yaeos_c
+from yaeos.models.groups import groups_from_dicts
+from yaeos.models.residual_helmholtz.cubic_eos.mixing_rules import CubicMixRule
+
+
+class CubicEoS(ArModel):
+    """Cubic equation of state base class.
+
+    Parameters
+    ----------
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+
+    Attributes
+    ----------
+    nc : int
+        Number of components
+    tc : array_like
+        Critical temperatures vector [K]
+    pc : array_like
+        Critical pressures vector [bar]
+    w : array_like
+        Acentric factors vector
+    """
+
+    def __init__(
+        self,
+        critical_temperatures,
+        critical_pressures,
+        acentric_factors,
+    ) -> None:
+        nc = len(critical_temperatures)
+        self.nc = nc
+        self.tc = critical_temperatures
+        self.pc = critical_pressures
+        self.w = acentric_factors
+
+    def set_mixrule(self, mixrule: CubicMixRule) -> None:
+        """Set the mixing rule for the EoS.
+
+        Parameters
+        ----------
+        mixrule : CubicMixRule
+            Mixing rule object
+        """
+        self.mixrule = mixrule
+        self.mixrule.set_mixrule(self.id)
+
+
+class PengRobinson76(CubicEoS):
+    """Peng-Robinson 1976 cubic equation of state.
+
+    Parameters
+    ----------
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    mixrule : CubicMixRule, optional
+        Mixing rule object. If no provided the quadratric mixing rule (QMR)
+        with zero for kij and lij parameters is set, by default None
+
+    Attributes
+    ----------
+    nc : int
+        Number of components
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    id : int
+        EoS identifier
+    mixrule : CubicMixRule
+        Mixing rule object
+
+    Example
+    -------
+    .. code-block:: python
+
+        from yaeos import PengRobinson76
+
+        tc = [190.56, 305.32]   # Critical temperatures [K]
+        pc = [45.99, 48.72]     # Critical pressures [bar]
+        w = [0.0115, 0.0985]    # Acentric factors
+
+        pr76 = PengRobinson76(tc, pc, w)
+    """
+
+    name = "PengRobinson76"
+
+    def __init__(
+        self,
+        critical_temperatures,
+        critical_pressures,
+        acentric_factors,
+        mixrule: CubicMixRule = None,
+    ) -> None:
+
+        super(PengRobinson76, self).__init__(
+            critical_temperatures,
+            critical_pressures,
+            acentric_factors,
+        )
+        self.id = yaeos_c.pr76(self.tc, self.pc, self.w)
+        self.mixrule = mixrule
+        if mixrule:
+            mixrule.set_mixrule(self.id)
+
+
+class PengRobinson78(CubicEoS):
+    """Peng-Robinson 1978 cubic equation of state.
+
+    Parameters
+    ----------
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    mixrule : CubicMixRule, optional
+        Mixing rule object. If no provided the quadratric mixing rule (QMR)
+        with zero for kij and lij parameters is set, by default None
+
+    Attributes
+    ----------
+    nc : int
+        Number of components
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    id : int
+        EoS identifier
+    mixrule : CubicMixRule
+        Mixing rule object
+
+    Example
+    -------
+    .. code-block:: python
+
+        from yaeos import PengRobinson78
+
+        tc = [190.56, 305.32]   # Critical temperatures [K]
+        pc = [45.99, 48.72]     # Critical pressures [bar]
+        w = [0.0115, 0.0985]    # Acentric factors
+
+        pr78 = PengRobinson78(tc, pc, w)
+    """
+
+    name = "PengRobinson78"
+
+    def __init__(
+        self,
+        critical_temperatures,
+        critical_pressures,
+        acentric_factors,
+        mixrule: CubicMixRule = None,
+    ) -> None:
+
+        super(PengRobinson78, self).__init__(
+            critical_temperatures,
+            critical_pressures,
+            acentric_factors,
+        )
+        self.id = yaeos_c.pr78(self.tc, self.pc, self.w)
+        self.mixrule = mixrule
+        if mixrule:
+            mixrule.set_mixrule(self.id)
+
+
+class SoaveRedlichKwong(CubicEoS):
+    """Soave-Redlich-Kwong cubic equation of state.
+
+    Parameters
+    ----------
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    mixrule : CubicMixRule, optional
+        Mixing rule object. If no provided the quadratric mixing rule (QMR)
+        with zero for kij and lij parameters is set, by default None
+
+    Attributes
+    ----------
+    nc : int
+        Number of components
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    id : int
+        EoS identifier
+    mixrule : CubicMixRule
+        Mixing rule object
+
+    Example
+    -------
+    .. code-block:: python
+
+        from yaeos import SoaveRedlichKwong
+
+        tc = [190.56, 305.32]   # Critical temperatures [K]
+        pc = [45.99, 48.72]     # Critical pressures [bar]
+        w = [0.0115, 0.0985]    # Acentric factors
+
+        srk = SoaveRedlichKwong(tc, pc, w)
+    """
+
+    name = "SoaveReldichKwong"
+
+    def __init__(
+        self,
+        critical_temperatures,
+        critical_pressures,
+        acentric_factors,
+        mixrule: CubicMixRule = None,
+    ) -> None:
+
+        super(SoaveRedlichKwong, self).__init__(
+            critical_temperatures,
+            critical_pressures,
+            acentric_factors,
+        )
+        self.id = yaeos_c.srk(self.tc, self.pc, self.w)
+        self.mixrule = mixrule
+        if mixrule:
+            mixrule.set_mixrule(self.id)
+
+
+class RKPR(CubicEoS):
+    """RKPR cubic equation of state.
+
+    Parameters
+    ----------
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    critical_z : array_like
+        Critical compressibility factor vector
+    k : array_like, optional
+        k parameter, by default None
+    delta_1 : array_like, optional
+        delta_1 parameter, by default None
+    mixrule : CubicMixRule, optional
+        Mixing rule object. If no provided the quadratric mixing rule (QMR)
+        with zero for kij and lij parameters is set, by default None
+
+    Attributes
+    ----------
+    nc : int
+        Number of components
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    zc : array_like
+        Critical compressibility factor vector
+    id : int
+        EoS identifier
+    mixrule : CubicMixRule
+        Mixing rule object
+
+    Example
+    -------
+    .. code-block:: python
+
+        from yaeos import RKPR
+
+        tc = [190.56, 305.32]   # Critical temperatures [K]
+        pc = [45.99, 48.72]     # Critical pressures [bar]
+        w = [0.0115, 0.0985]    # Acentric factors
+        zc = [0.27, 0.28]       # Critical compressibility factor
+
+        rkpr = RKPR(tc, pc, w, zc)
+    """
+
+    name = "RKPR"
+
+    def __init__(
+        self,
+        critical_temperatures,
+        critical_pressures,
+        acentric_factors,
+        critical_z,
+        k=None,
+        delta_1=None,
+        mixrule: CubicMixRule = None,
+    ) -> None:
+
+        super(RKPR, self).__init__(
+            critical_temperatures,
+            critical_pressures,
+            acentric_factors,
+        )
+        self.zc = critical_z
+
+        match (k is None, delta_1 is None):
+            case (True, True):
+                self.id = yaeos_c.rkpr(self.tc, self.pc, self.w, self.zc)
+            case (False, True):
+                self.id = yaeos_c.rkpr(self.tc, self.pc, self.w, self.zc, k=k)
+            case (True, False):
+                self.id = yaeos_c.rkpr(
+                    self.tc, self.pc, self.w, self.zc, delta_1=delta_1
+                )
+            case (False, False):
+                self.id = yaeos_c.rkpr(
+                    self.tc, self.pc, self.w, self.zc, k=k, delta_1=delta_1
+                )
+        self.mixrule = mixrule
+        if mixrule:
+            mixrule.set_mixrule(self.id)
+
+
+class PSRK(CubicEoS):
+    """Predictive-Soave-Redlich-Kwong cubic equation of state.
+
+    Parameters
+    ----------
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    molecules: list of dict
+        List of dicts with the groups and their amounts for each molecule
+    c1: array_like
+        Mathias-Copeman parameters c1
+    c2: array_like
+        Mathias-Copeman parameters c3
+    c3: array_like
+        Mathias-Copeman parameters c3
+
+    Attributes
+    ----------
+    nc : int
+        Number of components
+    critical_temperatures : array_like
+        Critical temperatures vector [K]
+    critical_pressures : array_like
+        Critical pressures vector [bar]
+    acentric_factors : array_like
+        Acentric factors vector
+    id : int
+        EoS identifier
+
+    Example
+    -------
+    .. code-block:: python
+
+        from yaeos import PSRK
+
+        # methanol/n-hexane mixture
+        tc = [512.5, 507.6]   # Critical temperatures [K]
+        pc = [80.84, 30.25]     # Critical pressures [bar]
+        w = [0.565831, 0.301261]    # Acentric factors
+
+        # Methanol: 1 CH3OH subgroup
+        # n-hexane: 2 CH3, 4 CH2 subgroups
+        molecules = [{15:1}, {1:2, 2:4}]
+
+        # Mathias-copeman constants
+        c1 = [1.31458917, 0.93830213]
+        c2 = [0.0, 0.0]
+        c3 = [0.0, 0.0]
+
+        psrk = PSRK(tc, pc, w, molecules=molecules, c1=c1, c2=c2, c3=c3)
+
+    .. code-block:: python
+
+        # The dictionary of molecules can be created using the `ugropy` library
+
+        import ugropy as ug
+
+        molecules = ["methanol", "ethanol"]
+
+        groups = [ug.get_groups(ug.psrk, molecule) for molecule in molecules]
+        molecules = [
+            ug.writers.to_thermo(grp.subgroups, ug.psrk) for grp in groups
+        ]
+
+        print(molecules)
+
+        >>> [{15: 1}, {1: 1, 2: 1, 14: 1}]
+    """
+
+    def __init__(
+        self,
+        critical_temperatures,
+        critical_pressures,
+        acentric_factors,
+        molecules,
+        c1=None,
+        c2=None,
+        c3=None,
+    ) -> None:
+
+        super(PSRK, self).__init__(
+            critical_temperatures,
+            critical_pressures,
+            acentric_factors,
+        )
+        (number_of_groups, groups_ids, groups_ammounts) = groups_from_dicts(
+            molecules
+        )
+
+        if c1 is None:
+            c1 = 0.48 + 1.574 * self.w - 0.175 * self.w**2
+        if c2 is None:
+            c2 = [0 for i in range(len(self.w))]
+        if c3 is None:
+            c3 = [0 for i in range(len(self.w))]
+
+        self.id = yaeos_c.psrk(
+            tc=self.tc,
+            pc=self.pc,
+            w=self.w,
+            ngs=number_of_groups,
+            g_ids=groups_ids,
+            g_v=groups_ammounts,
+            c1=c1,
+            c2=c2,
+            c3=c3,
+        )

yaeos/models/residual_helmholtz/cubic_eos/mixing_rules.py

@@ -0,0 +1,253 @@
+"""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)

yaeos/models/residual_helmholtz/multifluid/__init__.py

@@ -0,0 +1,12 @@
+"""
+Multifluid equations module.
+
+Implemented models:
+
+- GERG2008
+"""
+
+from .gerg2008 import GERG2008
+
+
+__all__ = ["GERG2008"]