"""********************************************************************************
thermo_packages.py
DAE Tools: pyDAE module, www.daetools.com
Copyright (C) Dragan Nikolic
***********************************************************************************
DAE Tools is free software; you can redistribute it and/or modify it under the
terms of the GNU General Public License version 3 as published by the Free Software
Foundation. DAE Tools is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with the
DAE Tools software; if not, see <http://www.gnu.org/licenses/>.
********************************************************************************"""
from daetools.pyDAE import *
from pyUnits import unit, m, g, kg, s, K, Pa, mol, J, W
'''###################################################################
DAE Tools Thermo Package auxiliary wrapper class
###################################################################'''
[docs]class daeThermoPackage(daeThermoPhysicalPropertyPackage):
def __init__(self, Name, Parent = None, Description = ""):
daeThermoPhysicalPropertyPackage.__init__(self, Name, Parent, Description)
self.defaultBasis = eMole
self.defaultPhase = ''
[docs] def LoadCapeOpen(self, packageManager, packageName, compoundIDs, compoundCASNumbers, availablePhases, defaultBasis, options):
self.Load_CapeOpen_TPP(packageManager, packageName, compoundIDs, compoundCASNumbers, availablePhases, defaultBasis, options)
self.defaultBasis = defaultBasis
# If there is only one phase use it as a default.
# Otherwise, it must be specified as a keyword argument to the property calculation functions.
phases = list(availablePhases.items())
if len(phases) == 1:
self.defaultPhase = phases[0][0]
else:
self.defaultPhase = None
[docs] def LoadCoolProp(self, compoundIDs, compoundCASNumbers, availablePhases, defaultBasis, options):
self.Load_CoolProp_TPP(compoundIDs, compoundCASNumbers, availablePhases, defaultBasis, options)
self.defaultBasis = defaultBasis
# If there is only one phase use it as a default.
# Otherwise, it must be specified as a keyword argument to the property calculation functions.
phases = list(availablePhases.items())
if len(phases) == 1:
self.defaultPhase = phases[0][0]
else:
self.defaultPhase = None
# Auxiliary functions
[docs] def SetDefaultBasis(self, defaultBasis):
self.defaultBasis = defaultBasis
[docs] def SetDefaultPhase(defaultPhase):
self.defaultPhase = defaultPhase
# Transport properties:
[docs] def cp(self, P, T, x, **kwargs):
# Specific heat capacity, J/(kg*K) for mass basis or J/(mol*K) for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("heatCapacityCp", P, T, x, phase, basis)
[docs] def kappa(self, P, T, x, **kwargs):
# Thermal conductivity, W/(m*K)
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("thermalConductivity", P, T, x, phase, eUndefinedBasis)
[docs] def mu(self, P, T, x, **kwargs):
# Viscosity, Pa*s
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("viscosity", P, T, x, phase, eUndefinedBasis)
[docs] def Dab(self, P, T, x, **kwargs):
# Binary diffusion coefficient, m**2/s
# Vector property (tensor rank 2)
# Access items using Dab[i,j] = Dab(i*Nc + j)
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("diffusionCoefficient", P, T, x, phase, eUndefinedBasis)
# Thermodynamic properties:
[docs] def MW(self, P, T, x, **kwargs):
# Molecular weight, dimensionless
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("molecularWeight", P, T, x, phase, eUndefinedBasis)
[docs] def M(self, P, T, x, **kwargs):
# Molar mass, kg/mol
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
# TPP package returns dimensionless MW (relative molar mass).
# Multiply it by the 'molar mass constant' (1 g/mol) and convert it to kg/mol.
MW = self.CalcSinglePhaseScalarProperty("molecularWeight", P, T, x, phase, eUndefinedBasis)
return MW * Constant(0.001 * kg/mol)
[docs] def rho(self, P, T, x, **kwargs):
# Density, kg/m**3 for mass basis or mol/m**3 for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("density", P, T, x, phase, basis)
[docs] def h(self, P, T, x, **kwargs):
# Enthalpy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("enthalpy", P, T, x, phase, basis)
[docs] def s(self, P, T, x, **kwargs):
# Entropy, J/(kg*K) for mass basis or J/(mol*K) for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("entropy", P, T, x, phase, basis)
[docs] def G(self, P, T, x, **kwargs):
# Enthalpy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("gibbsEnergy", P, T, x, phase, basis)
[docs] def H(self, P, T, x, **kwargs):
# Enthalpy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("helmholtzEnergy", P, T, x, phase, basis)
[docs] def I(self, P, T, x, **kwargs):
# Internal energy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("internalEnergy", P, T, x, phase, basis)
[docs] def h_E(self, P, T, x, **kwargs):
# Excess enthalpy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("excessEnthalpy", P, T, x, phase, basis)
[docs] def s_E(self, P, T, x, **kwargs):
# Excess entropy, J/(kg*K) for mass basis or J/(mol*K) for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("excessEntropy", P, T, x, phase, basis)
[docs] def G_E(self, P, T, x, **kwargs):
# Excess Gibbs energy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("excessGibbsEnergy", P, T, x, phase, basis)
[docs] def H_E(self, P, T, x, **kwargs):
# Excess Helmholtz energy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("excessHelmholtzEnergy", P, T, x, phase, basis)
[docs] def I_E(self, P, T, x, **kwargs):
# Excess internal energy, J/kg for mass basis or J/mol for molar basis
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("excessInternalEnergy", P, T, x, phase, basis)
[docs] def V_E(self, P, T, x, **kwargs):
# Excess volume, m**3
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseScalarProperty("excessVolume", P, T, x, phase, basis)
[docs] def f(self, P, T, x, **kwargs):
# Fugacity, Pa
# Vector property
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("fugacity", P, T, x, phase, eUndefinedBasis)
[docs] def log_f(self, P, T, x, **kwargs):
# Natural logarithm of the fugacity (expressed in Pa), dimensionless
# Vector property
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("logFugacity", P, T, x, phase, eUndefinedBasis)
[docs] def phi(self, P, T, x, **kwargs):
# Fugacity coefficient, dimensionless
# Vector property
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("fugacityCoefficient", P, T, x, phase, eUndefinedBasis)
[docs] def log_phi(self, P, T, x, **kwargs):
# Natural logarithm of the fugacity coefficient, dimensionless
# Vector property
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("logFugacityCofficient", P, T, x, phase, eUndefinedBasis)
[docs] def a(self, P, T, x, **kwargs):
# Activity, dimensionless
# Vector property
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("activity", P, T, x, phase, eUndefinedBasis)
[docs] def gamma(self, P, T, x, **kwargs):
# Activity coefficient, dimensionless
# Vector property
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("activityCoefficient", P, T, x, phase, eUndefinedBasis)
[docs] def z(self, P, T, x, **kwargs):
# Compressibility factor, dimensionless
# Vector property
phase = (kwargs['phase'] if 'phase' in kwargs else self.defaultPhase)
basis = (kwargs['basis'] if 'basis' in kwargs else self.defaultBasis)
return self.CalcSinglePhaseVectorProperty("compressibilityFactor", P, T, x, phase, eUndefinedBasis)
# Two phase properties:
[docs] def K(self, P1, T1, x1, phase1, P2, T2, x2, phase2, **kwargs):
# K-value (ratio of fugacity coefficients), dimensionless
# Vector property
return self.CalcTwoPhaseVectorProperty("kvalue", P1, T1, x1, phase1, P2, T2, x2, phase2, eUndefinedBasis)
[docs] def logK(self, P1, T1, x1, phase1, P2, T2, x2, phase2, **kwargs):
# Natural logarithm of the K-value
# Vector property
return self.CalcTwoPhaseVectorProperty("logKvalue", P1, T1, x1, phase1, P2, T2, x2, phase2, eUndefinedBasis)
[docs] def surfaceTension(self, P1, T1, x1, phase1, P2, T2, x2, phase2, **kwargs):
# Surface tension, N/m
return self.CalcTwoPhaseVectorProperty("surfaceTension", P1, T1, x1, phase1, P2, T2, x2, phase2, eUndefinedBasis)
