Mixing Rules (Cubic EoS)

Cubic EoS mixing rules implementations module.

class CubicMixRule

Bases: ABC

Cubic mix rule abstract class.

abstract set_mixrule(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

class QMR(kij, lij)

Bases: CubicMixRule

Quadratic mixing rule.

Parameters:

• kij (array_like) – kij binary interaction parameters matrix

• lij (array_like) – lij binary interaction parameters matrix

kij

kij binary interaction parameters matrix

Type:

array_like

lij

lij binary interaction parameters matrix

Type:

array_like

Example

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)

set_mixrule(ar_model_id: int) → None

Set quadratic mix rule method.

Parameters:

ar_model_id (int) – ID of the cubic EoS model

class QMRTD(kij_0, kij_inf, t_ref, lij)

Bases: CubicMixRule

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

kij_0

kij_0 binary interaction parameters matrix

Type:

array_like

kij_inf

kij_inf binary interaction parameters matrix

Type:

array_like

t_ref

Reference temperature

Type:

array_like

lij

lij binary interaction parameters matrix

Type:

array_like

Example

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)

set_mixrule(ar_model_id: int) → None

Set mix rule method.

class MHV(ge: GeModel, q: float, lij=None)

Bases: 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

ge

Excess Gibbs energy model

Type:

GeModel

q

q parameter

Type:

float

lij

lij binary interaction parameters matrix

Type:

array_like

Example

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)

set_mixrule(ar_model_id: int) → None

Set modified Huron-Vidal mix rule method.

Parameters:

ar_model_id (int) – ID of the cubic EoS model

class HV(ge: GeModel)

Bases: CubicMixRule

Huron-Vidal mixing rule.

Parameters:

ge (GeModel) – Excess Gibbs energy model

ge

Excess Gibbs energy model

Type:

GeModel

Example

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)

set_mixrule(ar_model_id: int) → None

Set modified Huron-Vidal mix rule method.

Parameters:

ar_model_id (int) – ID of the cubic EoS model