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eNRTL_property_setup.py
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eNRTL_property_setup.py
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#################################################################################
# The Institute for the Design of Advanced Energy Systems Integrated Platform
# Framework (IDAES IP) was produced under the DOE Institute for the
# Design of Advanced Energy Systems (IDAES).
#
# Copyright (c) 2018-2023 by the software owners: The Regents of the
# University of California, through Lawrence Berkeley National Laboratory,
# National Technology & Engineering Solutions of Sandia, LLC, Carnegie Mellon
# University, West Virginia University Research Corporation, et al.
# All rights reserved. Please see the files COPYRIGHT.md and LICENSE.md
# for full copyright and license information.
#################################################################################
"""
eNRTL Liquid Phase properties for aqueous MEA solvent with CO2.
The following apparent species are used to represent the mixture, along with
the method used to calculate their vapor pressure:
Carbon Dioxide (CO2) - Henry's Law
Monoethanolamine (MEA) - non-volatile,
Water (H2O) - Raoult's Law
Additionally, the following true ionic species are required for calculating
transport properties:
MEA+, MEACOO-, HCO3-
"""
# TODO: Missing docstrings
# pylint: disable=missing-class-docstring
# pylint: disable=missing-function-docstring
from copy import deepcopy
from functools import partial
# Import Pyomo units
from pyomo.environ import Constraint, exp, Expression, log, Reals, units as pyunits, value, Var
import pyomo.environ as pyo
from pyomo.core.expr.calculus.derivatives import Modes, differentiate
from pyomo.util.check_units import assert_units_equivalent
# Import IDAES cores
from idaes.core import AqueousPhase, Solvent, Solute, Anion, Cation, Zwitterion
from idaes.core.util.exceptions import BurntToast, ConfigurationError
from idaes.core.util.constants import Constants
from idaes.models.properties.modular_properties.state_definitions import FTPx
from idaes.models.properties.modular_properties.base.generic_property import StateIndex
from idaes.models.properties.modular_properties.eos.ideal import Ideal
from idaes.models.properties.modular_properties.eos.enrtl import ENRTL, EnthMolPhaseBasis
from idaes.models.properties.modular_properties.eos.enrtl_reference_states import InfiniteDilutionSingleSolvent
from idaes.models.properties.modular_properties.reactions.equilibrium_forms import log_power_law_equil
from idaes.models.properties.modular_properties.base.utility import ConcentrationForm
from idaes.models.properties.modular_properties.phase_equil.henry import HenryType
from idaes.models.properties.modular_properties.pure import NIST
from idaes.core.util.misc import set_param_from_config
import idaes.logger as idaeslog
# Set up logger
_log = idaeslog.getLogger(__name__)
# def initialize_inherent_reactions(indexed_blk):
# m = pyo.ConcreteModel()
# idx0 = indexed_blk.index_set().first()
# params = indexed_blk[idx0].params
# m.idx_set = pyo.Set(initialize=[j for j in indexed_blk.index_set()])
# m.inherent_reaction_idx = pyo.Set(initialize=[j for j in params.inherent_reaction_idx])
# m.true_species_set = pyo.Set(initialize=[j for j in params.true_species_set])
# m.reduced_inherent_reaction_extent = Var(
# m.idx_set,
# m.inherent_reaction_idx,
# initialize=0,
# units=pyunits.dimensionless,
# doc="Apparent extent of inherent reactions",
# )
# m.pseudo_mole_frac_comp_true = Var(
# m.idx_set,
# m.true_species_set,
# initialize=1 / len(m.idx_set),
# units=pyunits.dimensionless,
# bounds=[0, 1.001],
# doc="Moles of true species j divided by total number of moles of apparent species",
# )
#
# @m.Expression(m.idx_set)
# def reduced_total_mol(b, idx):
# return sum(b.pseudo_mole_frac_comp_true[idx, j] for j in m.true_species_set)
#
# @m.Param(m.idx_set, m.true_species_set)
# def mole_frac_comp_initial(b, idx, j):
# # Don't like accessing objects in initialization functions
# # but I don't see a better way without adding a ton of verbosity
# # This needs to be changed if dissociation species are present
# if j in params.apparent_species_set:
# return pyo.value(indexed_blk[idx].mole_frac_comp[j])
# else:
# return 0
#
# from pyomo.util.calc_var_value import calculate_variable_from_constraint
#
# for idx in m.idx_set:
# for r in m.inherent_reaction_idx:
# calculate_variable_from_constraint(
# indexed_blk[idx].log_k_eq[r],
# indexed_blk[idx].log_k_eq_constraint[r]
# )
#
# @m.Param(m.idx_set, m.inherent_reaction_idx)
# def log_equil_const(b, idx, r):
# return pyo.value(indexed_blk[idx].log_k_eq[r])
#
# @m.Constraint(m.idx_set, m.true_species_set)
# def material_balance_eqn(b, idx, j):
# return b.pseudo_mole_frac_comp_true[idx, j] == (
# b.mole_frac_comp_initial[idx, j]
# + sum(
# params.inherent_reaction_stoichiometry[r, "Liq", j]
# * b.reduced_inherent_reaction_extent[idx, r]
# for r in b.inherent_reaction_idx
# )
# )
#
# @m.Objective()
# def obj(b):
# return sum(
# -sum(
# b.log_equil_const[idx, r]
# * b.reduced_inherent_reaction_extent[idx, r]
# for r in b.inherent_reaction_idx
# )
# - b.reduced_total_mol[idx] * pyo.log(b.reduced_total_mol[idx])
# + sum(
# b.pseudo_mole_frac_comp_true[idx, j]
# * pyo.log(b.pseudo_mole_frac_comp_true[idx, j])
# for j in b.true_species_set
# )
# for idx in b.idx_set
# )
#
# from idaes.core.util.model_statistics import degrees_of_freedom as dof
# assert dof(m) == len(m.idx_set) * len(m.inherent_reaction_idx)
#
# from idaes.core.solvers import get_solver
# solver_obj = get_solver(
# "ipopt",
# options={
# "halt_on_ampl_error": "yes",
# "bound_relax_factor": 0,
# # "jac_c_constant": "yes"
# }
# )
# res = solver_obj.solve(m, tee=True)
# pyo.assert_optimal_termination(res)
#
# for idx in m.idx_set:
# for r in m.inherent_reaction_idx:
# indexed_blk[idx].apparent_inherent_reaction_extent[r].value = pyo.value(
# m.reduced_inherent_reaction_extent[idx, r]
# * indexed_blk[idx].flow_mol
# )
#
# for j in m.true_species_set:
# indexed_blk[idx].flow_mol_phase_comp_true["Liq", j].value = pyo.value(
# m.pseudo_mole_frac_comp_true[idx, j]
# * indexed_blk[idx].flow_mol
# )
#
# indexed_blk[idx].mole_frac_phase_comp_true["Liq", j].value = pyo.value(
# m.pseudo_mole_frac_comp_true[idx, j]
# / m.reduced_total_mol[idx]
# )
def constant_density(b, *args, **kwargs):
"""Assume constant density of pure water"""
return (1000 * pyunits.kg / pyunits.m ** 3) / b.mw
#
#
# def create_heat_capacity_no_inherent_rxns(indexed_blk):
# p = "Liq"
# i0 = indexed_blk.index_set().first()
# params = indexed_blk[i0].params
# pobj = params.get_phase(p)
# pname = pobj.local_name
#
# def rule_cp_phase_excess(b, p):
# return differentiate(
# expr=b.enth_mol_phase_excess[p],
# wrt=b.temperature,
# mode=Modes.reverse_symbolic
# )
#
# def rule_cp_phase(b, p):
# pobj = b.params.get_phase(p)
# pname = pobj.local_name
# cp_excess = getattr(b, f"{pname}_cp_phase_excess")
# return (
# sum(
# b.mole_frac_phase_comp_apparent[p, i] * Ideal.cp_mol_phase_comp(b, p, i)
# for i in b.components_in_phase(pname, true_basis=False)
# )
# + cp_excess
# )
#
# for blk in indexed_blk.values():
# blk.add_component(
# f"{pname}_cp_phase_excess",
# Expression(
# rule=partial(rule_cp_phase_excess, p=p),
# doc=f"Excess heat capacity of phase {pname}"
# )
# )
# blk.add_component(
# f"{pname}_cp",
# Expression(
# rule=partial(rule_cp_phase, p=p),
# doc=f"Heat capacity of phase {pname}"
# )
# )
#
#
# def create_heat_capacity_eqns(indexed_blk):
# p = "Liq"
# i0 = indexed_blk.index_set().first()
# params = indexed_blk[i0].params
# pobj = params.get_phase(p)
# pname = pobj.local_name
# rxn_set = params.inherent_reaction_idx
# units = params.get_metadata().get_derived_units
#
# def rule_d_flow_mol_phase_comp_true_dT(b, j, p):
# params = b.params
# rxn_set = params.inherent_reaction_idx
# pobj = params.get_phase(p)
# pname = pobj.local_name
# dxi_dT = getattr(b, f"{pname}_d_apparent_inherent_reaction_extent_dT")
# return sum(
# params.inherent_reaction_stoichiometry[r, p, j] * dxi_dT[r]
# for r in rxn_set
# # Want this conditional to simplify Pyomo expressions because
# # they no longer immediately cancel zeros
# if params.inherent_reaction_stoichiometry[r, p, j] != 0
# )
#
# def rule_d_flow_mol_phase_true_dT(b, p):
# pobj = b.params.get_phase(p)
# pname = pobj.local_name
# dn_dT = getattr(b, f"{pname}_d_flow_mol_phase_comp_true_dT")
# return sum(
# dn_dT[j] for j in b.components_in_phase(pname, true_basis=True)
# )
#
# def rule_d_mole_frac_phase_comp_true_dT(b, j, p):
# pobj = b.params.get_phase(p)
# pname = pobj.local_name
# dn_dT = getattr(b, f"{pname}_d_flow_mol_phase_comp_true_dT")
# dn_tot_dT = getattr(b, f"{pname}_d_flow_mol_phase_true_dT")
# return (
# dn_dT[j] / b.flow_mol_phase_comp_true[p, j]
# - b.mole_frac_phase_comp_true[p, j] * dn_tot_dT
# )
#
# def rule_d_equilibrium_rxn_dT(b, r, p):
# params = b.params
# pobj = params.get_phase(p)
# pname = pobj.local_name
# dx_true_dT = getattr(b, f"{pname}_d_mole_frac_phase_comp_true_dT")
# d_log_gamma_dT = getattr(b, f"{pname}_d_log_gamma_dT")
# return (
# sum(
# params.inherent_reaction_stoichiometry[r, p, i] * (
# dx_true_dT[i]
# * exp(-b.log_mole_frac_phase_comp_true[p, i])
# + d_log_gamma_dT[i]
# )
# for i in b.components_in_phase(pname, true_basis=True)
# # Want this conditional to simplify Pyomo expressions because
# # they no longer immediately cancel zeros
# if params.inherent_reaction_stoichiometry[r, p, i] != 0
# )
# == b.dh_rxn[r] / (ENRTL.gas_constant(b) * b.temperature ** 2)
# )
#
# def rule_cp_phase_excess(b, p):
# return differentiate(
# expr=b.enth_mol_phase_excess[p],
# wrt=b.temperature,
# mode=Modes.reverse_symbolic
# )
#
# def rule_cp_rxn(b, r):
# return differentiate(
# expr=b.dh_rxn[r],
# wrt=b.temperature,
# mode=Modes.reverse_symbolic
# )
#
# def rule_cp_phase(b, p):
# params = b.params
# rxn_set = params.inherent_reaction_idx
# pobj = b.params.get_phase(p)
# pname = pobj.local_name
# dxi_dT = getattr(b, f"{pname}_d_apparent_inherent_reaction_extent_dT")
# cp_excess = getattr(b, f"{pname}_cp_phase_excess")
# cp_rxn = getattr(b, f"{pname}_cp_rxn")
# return (
# sum(
# b.mole_frac_phase_comp_apparent[p, i] * Ideal.cp_mol_phase_comp(b, p, i)
# for i in b.components_in_phase(pname, true_basis=False)
# )
# + sum(
# b.dh_rxn[r] * dxi_dT[r]
# + b.apparent_inherent_reaction_extent[r]
# * cp_rxn[r]
# for r in rxn_set
# )
# + cp_excess
# )
#
# for blk in indexed_blk.values():
# if not hasattr(blk, f"{pname}_d_log_gamma_dT"):
# ENRTL._create_d_log_gamma_dT(blk, pname)
# dxi_dT = blk.add_component(
# f"{pname}_d_apparent_inherent_reaction_extent_dT",
# Var(
# rxn_set,
# doc="Temperature derivative of inherent reaction extent",
# units=units("amount") / units("temperature"),
# initialize=1
# )
# )
# blk.add_component(
# f"{pname}_d_flow_mol_phase_comp_true_dT",
# Expression(
# blk.components_in_phase(pname, true_basis=True),
# rule=partial(rule_d_flow_mol_phase_comp_true_dT, p=p),
# doc="Temperature derivative of true component phase flow",
# )
# )
# blk.add_component(
# f"{pname}_d_flow_mol_phase_true_dT",
# Expression(
# rule=partial(rule_d_flow_mol_phase_true_dT, p=p),
# doc="Temperature derivative of true total phase flow",
# )
# )
# blk.add_component(
# f"{pname}_d_mole_frac_phase_comp_true_dT",
# Expression(
# blk.components_in_phase(pname, true_basis=True),
# rule=partial(rule_d_mole_frac_phase_comp_true_dT, p=p),
# doc="Temperature derivative of true species mole fraction",
# )
# )
# drxn_dT = blk.add_component(
# f"{pname}_d_equilibrium_rxn_dT",
# Constraint(
# rxn_set,
# rule=partial(rule_d_equilibrium_rxn_dT, p=p),
# doc="Temperature derivative of reaction equilibrium equation"
# )
# )
# blk.add_component(
# f"{pname}_cp_phase_excess",
# Expression(
# rule=partial(rule_cp_phase_excess, p=p),
# doc=f"Excess heat capacity of phase {pname}"
# )
# )
# blk.add_component(
# f"{pname}_cp_rxn",
# Expression(
# rxn_set,
# rule=rule_cp_rxn,
# doc=f"Derivative of heat of reaction"
# )
# )
# blk.add_component(
# f"{pname}_cp",
# Expression(
# rule=partial(rule_cp_phase, p=p),
# doc=f"Heat capacity of phase {pname}"
# )
# )
# blk.cp_vars = [dxi_dT, ]
# blk.cp_cons = [drxn_dT, ]
#
#
# def deactivate_heat_capacity_eqns(indexed_blk):
# for blk in indexed_blk.values():
# for var in blk.cp_vars:
# var.fix()
# for con in blk.cp_cons:
# con.deactivate()
#
#
# def activate_heat_capacity_eqns(indexed_blk):
# for blk in indexed_blk.values():
# for var in blk.cp_vars:
# var.unfix()
# for con in blk.cp_cons:
# con.activate()
#
#
# def scale_heat_capacity_eqns(indexed_blk):
# p = "Liq"
# i0 = indexed_blk.index_set().first()
# params = indexed_blk[i0].params
# pobj = params.get_phase(p)
# pname = pobj.local_name
# rxn_set = params.inherent_reaction_idx
# for blk in indexed_blk.values():
# pass
#
#
# class LinearCpThermoPure:
# class cp_mol_liq_comp:
# @staticmethod
# def build_parameters(cobj):
# if not hasattr(cobj, "cp_mol_liq_comp_coeff_A"):
# cobj.cp_mol_liq_comp_coeff_A = Var(
# doc="Parameter A for liquid heat capacity",
# units=pyunits.J * pyunits.mol ** -1 * pyunits.K ** -1,
# )
# set_param_from_config(cobj, param="cp_mol_liq_comp_coeff", index="A")
#
# cobj.cp_mol_liq_comp_coeff_B = Var(
# doc="Parameter B for liquid heat capacity",
# units=pyunits.J
# * pyunits.mol ** -1
# * pyunits.K ** -2,
# )
# set_param_from_config(cobj, param="cp_mol_liq_comp_coeff", index="B")
#
# @staticmethod
# def return_expression(b, cobj, T):
# t = pyunits.convert(T, pyunits.K)
# cp = (
# cobj.cp_mol_liq_comp_coeff_A
# + cobj.cp_mol_liq_comp_coeff_B * t
# )
#
# units = b.params.get_metadata().derived_units
# return pyunits.convert(cp, units.HEAT_CAPACITY_MOLE)
#
# class enth_mol_liq_comp:
# @staticmethod
# def build_parameters(cobj):
# if not hasattr(cobj, "cp_mol_liq_comp_coeff_A"):
# LinearCpThermoPure.cp_mol_ig_comp.build_parameters(cobj)
#
# @staticmethod
# def return_expression(b, cobj, T):
# t = pyunits.convert(T, to_units=pyunits.K)
# t0 = pyunits.convert(b.params.temperature_ref, to_units=pyunits.K)
#
# h = (
# cobj.cp_mol_liq_comp_coeff_A * t
# + 0.5 * cobj.cp_mol_liq_comp_coeff_B * t ** 2
# # Set enthalpy to zero at T = T_ref
# - cobj.cp_mol_liq_comp_coeff_A * t0
# - 0.5 * cobj.cp_mol_liq_comp_coeff_B * t0 ** 2
# )
#
# units = b.params.get_metadata().derived_units
# return pyunits.convert(h, units.ENERGY_MOLE)
#
#
# class CpMolSolvent:
# # Method to calculate cp for solvents [1]
# @staticmethod
# def build_parameters(cobj):
# cobj.cp_mass_liq_comp_coeff_1 = Var(
# doc="Parameter 1 for liquid phase mass specific heat capacity",
# units=pyunits.kJ * pyunits.kg ** -1 * pyunits.K ** -1,
# )
# set_param_from_config(cobj, param="cp_mass_liq_comp_coeff", index="1")
#
# cobj.cp_mass_liq_comp_coeff_2 = Var(
# doc="Parameter 2 for liquid phase mass specific heat capacity",
# units=pyunits.kJ * pyunits.kg ** -1 * pyunits.K ** -2,
# )
# set_param_from_config(cobj, param="cp_mass_liq_comp_coeff", index="2")
#
# cobj.cp_mass_liq_comp_coeff_3 = Var(
# doc="Parameter 3 for liquid phase mass specific heat capacity",
# units=pyunits.kJ * pyunits.kg ** -1 * pyunits.K ** -3,
# )
# set_param_from_config(cobj, param="cp_mass_liq_comp_coeff", index="3")
#
# cobj.cp_mass_liq_comp_coeff_4 = Var(
# doc="Parameter 4 for liquid phase mass specific heat capacity",
# units=pyunits.kJ * pyunits.kg ** -1 * pyunits.K ** -4,
# )
# set_param_from_config(cobj, param="cp_mass_liq_comp_coeff", index="4")
#
# cobj.cp_mass_liq_comp_coeff_5 = Var(
# doc="Parameter 5 for liquid phase mass specific heat capacity",
# units=pyunits.kJ * pyunits.kg ** -1 * pyunits.K ** -5,
# )
# set_param_from_config(cobj, param="cp_mass_liq_comp_coeff", index="5")
#
# @staticmethod
# def return_expression(b, cobj, T):
# # Specific heat capacity
# # Need to convert K to C - fake units for now.
# T = pyunits.convert(T, to_units=pyunits.K) - 273.15 * pyunits.K
# cp = cobj.mw * (
# cobj.cp_mass_liq_comp_coeff_5 * T ** 4
# + cobj.cp_mass_liq_comp_coeff_4 * T ** 3
# + cobj.cp_mass_liq_comp_coeff_3 * T ** 2
# + cobj.cp_mass_liq_comp_coeff_2 * T
# + cobj.cp_mass_liq_comp_coeff_1
# )
#
# units = b.params.get_metadata().derived_units
# return pyunits.convert(cp, units.HEAT_CAPACITY_MOLE)
#
#
# class EnthMolSolvent:
# # Method to calculate specific enthalpy of solvents
# @staticmethod
# def build_parameters(cobj):
# if not hasattr(cobj, "cp_mass_liq_comp_coeff_1"):
# CpMolSolvent.build_parameters(cobj)
#
# cobj.dh_vap = Var(
# doc="Heat of vaporization of component @ Tref",
# units=pyunits.J / pyunits.mol,
# )
# set_param_from_config(cobj, param="dh_vap")
#
# @staticmethod
# def return_expression(b, cobj, T):
# # Specific enthalpy
# T = pyunits.convert(T, to_units=pyunits.K) - 273.15 * pyunits.K
# Tr = (
# pyunits.convert(b.params.temperature_ref, to_units=pyunits.K)
# - 273.15 * pyunits.K
# )
#
# units = b.params.get_metadata().derived_units
#
# h = (
# pyunits.convert(
# cobj.mw
# * (
# (cobj.cp_mass_liq_comp_coeff_5 / 5) * (T ** 5 - Tr ** 5)
# + (cobj.cp_mass_liq_comp_coeff_4 / 4) * (T ** 4 - Tr ** 4)
# + (cobj.cp_mass_liq_comp_coeff_3 / 3) * (T ** 3 - Tr ** 3)
# + (cobj.cp_mass_liq_comp_coeff_2 / 2) * (T ** 2 - Tr ** 2)
# + cobj.cp_mass_liq_comp_coeff_1 * (T - Tr)
# ),
# units.ENERGY_MOLE,
# )
# - cobj.dh_vap
# )
#
# return h
#
#
class HenryCO2ChenEtAl:
# Correlation for Henry's constant of CO2 in H2O from:
# Chen, Chau-Chyun, et al. “Extension and Application of the Pitzer Equation
# for Vapor-Liquid Equilibrium of Aqueous Electrolyte Systems with Molecular
# Solutes.” AIChE Journal, vol. 25, no. 5, Sept. 1979, pp. 820–31. DOI.org
# (Crossref), https://doi.org/10.1002/aic.690250510.
@staticmethod
def build_parameters(cobj, phase, h_type):
if hasattr(cobj, "henry_coeff_1"):
# Created by enthalpy of vaporization method
return
cobj.henry_coeff_1 = Var(
doc="Henry's constant coefficient 1",
units=pyunits.K,
)
set_param_from_config(cobj, param="henry_coeff", index="1")
cobj.henry_coeff_2 = Var(
doc="Henry's constant coefficient 2",
units=pyunits.dimensionless,
)
set_param_from_config(cobj, param="henry_coeff", index="2")
cobj.henry_coeff_3 = Var(
doc="Henry's constant coefficient 3",
units=1 / pyunits.K,
)
set_param_from_config(cobj, param="henry_coeff", index="3")
cobj.henry_coeff_4 = Var(
doc="Henry's constant coefficient 4",
units=pyunits.dimensionless,
)
set_param_from_config(cobj, param="henry_coeff", index="4")
@staticmethod
def return_log_expression(b, p, j, T):
derived_units = b.params.get_metadata().get_derived_units
cobj = b.params.get_component(j)
M_H2O = b.params.get_component("H2O").mw # Henry's law in water doesn't make sense without water
# TODO add Poynting term once we have somewhat reliable volumetric data
return (
cobj.henry_coeff_1 / T
+ cobj.henry_coeff_2 * log(T / pyunits.K)
+ cobj.henry_coeff_3 * T
+ cobj.henry_coeff_4
# + log(
# pyunits.convert(
# 1 / M_H2O * pyunits.atm * pyunits.kg/pyunits.mol, # Convert from molality basis to mole fraction basis
# to_units=derived_units("pressure")
# )
# )
)
@staticmethod
def return_expression(b, p, j, T):
derived_units = b.params.get_metadata().get_derived_units
return exp(HenryCO2ChenEtAl.return_log_expression(b, p, j, T)) * derived_units("pressure")
@staticmethod
def dT_expression(b, p, j, T=None):
raise NotImplementedError("No dT method for Henry method")
class EnthMolCO2:
# Only contribution to enthalpy is heat of absorption
@staticmethod
def build_parameters(cobj):
HenryCO2ChenEtAl.build_parameters(cobj, None, None) # Last two arguments are unused
NIST.enth_mol_ig_comp.build_parameters(cobj)
@staticmethod
def return_expression(b, cobj, T):
units = b.params.get_metadata().derived_units
R = pyunits.convert(Constants.gas_constant, to_units=units["gas_constant"])
# TODO is this sign convention right?
dH_vap = R * (
cobj.henry_coeff_1
- cobj.henry_coeff_2 * T
- cobj.henry_coeff_3 * T ** 2
)
return dH_vap + NIST.enth_mol_ig_comp.return_expression(b, cobj, T)
class PressureSatSolvent:
# Method for calculating saturation pressure ofsolvents
@staticmethod
def build_parameters(cobj):
cobj.pressure_sat_comp_coeff_1 = Var(
doc="Coefficient 1 for calculating Psat", units=pyunits.dimensionless
)
set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="1")
cobj.pressure_sat_comp_coeff_2 = Var(
doc="Coefficient 2 for calculating Psat", units=pyunits.K
)
set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="2")
cobj.pressure_sat_comp_coeff_3 = Var(
doc="Coefficient 3 for calculating Psat", units=pyunits.dimensionless
)
set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="3")
cobj.pressure_sat_comp_coeff_4 = Var(
doc="Coefficient 4 for calculating Psat", units=pyunits.K ** -2
)
set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="4")
@staticmethod
def return_expression(b, cobj, T, dT=False):
if dT:
raise Exception("No dT method for pressure sat")
return exp(
PressureSatSolvent.return_log_expression(b, cobj, T, dT=dT)
) * pyunits.Pa
@staticmethod
def return_log_expression(b, cobj, T, dT=False):
if dT:
raise Exception("No dT method for pressure sat")
return (
cobj.pressure_sat_comp_coeff_1
+ cobj.pressure_sat_comp_coeff_2 / T
+ cobj.pressure_sat_comp_coeff_3 * log(T / pyunits.K)
+ cobj.pressure_sat_comp_coeff_4 * T ** 2
)
# class PressureSatAntoine:
# @staticmethod
# def build_parameters(cobj):
# cobj.pressure_sat_comp_coeff_A = Var(
# doc="Antoine A coefficient for calculating Psat", units=None
# )
# set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="A")
#
# cobj.pressure_sat_comp_coeff_B = Var(
# doc="Antoine B coefficient for calculating Psat", units=pyunits.K
# )
# set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="B")
#
# cobj.pressure_sat_comp_coeff_C = Var(
# doc="Antoine C coefficient for calculating Psat", units=pyunits.K
# )
# set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="C")
#
# cobj.pressure_sat_comp_coeff_D = Var(
# doc="Typically 1, used to specify the units of pressure", units=pyunits.Pa
# )
# set_param_from_config(cobj, param="pressure_sat_comp_coeff", index="D")
#
# @staticmethod
# def return_log_expression(b, cobj, T, dT=False):
# units = b.params.get_metadata().derived_units
# if dT:
# d_logPsat_dT = (
# cobj.pressure_sat_comp_coeff_B
# / (
# pyunits.convert(T, to_units=pyunits.K)
# + cobj.pressure_sat_comp_coeff_C
# ) ** 2
# )
# return pyunits.convert(d_logPsat_dT, to_units=1 / units.TEMPERATURE)
#
# return (
# cobj.pressure_sat_comp_coeff_A
# - cobj.pressure_sat_comp_coeff_B
# / (
# pyunits.convert(T, to_units=pyunits.K)
# + cobj.pressure_sat_comp_coeff_C
# )
# + log(
# pyunits.convert(
# cobj.pressure_sat_comp_coeff_D,
# to_units=units.PRESSURE
# )
# )
# )
#
# @staticmethod
# def return_expression(b, cobj, T, dT=False):
# if dT:
# return PressureSatAntoine.pressure_sat_comp.dT_expression(b, cobj, T)
#
# psat = (
# exp(
# cobj.pressure_sat_comp_coeff_A
# - cobj.pressure_sat_comp_coeff_B
# / (
# pyunits.convert(T, to_units=pyunits.K)
# + cobj.pressure_sat_comp_coeff_C
# )
# )
# * cobj.pressure_sat_comp_coeff_D
# )
#
# units = b.params.get_metadata().derived_units
# return pyunits.convert(psat, to_units=units.PRESSURE)
#
# @staticmethod
# def dT_expression(b, cobj, T):
# p_sat_dT = (
# PressureSatAntoine.pressure_sat_comp.return_expression(b, cobj, T)
# * cobj.pressure_sat_comp_coeff_B
# / (
# pyunits.convert(T, to_units=pyunits.K)
# + cobj.pressure_sat_comp_coeff_C
# )
# ** 2
# )
#
# units = b.params.get_metadata().derived_units
# dp_units = units.PRESSURE / units.TEMPERATURE
# return pyunits.convert(p_sat_dT, to_units=dp_units)
#
#
# class logKwMarshallFranck:
# """Source: Marshall, William L., and E. U. Franck.
# "Ion Product of Water Substance, 0-1000 °C, 1-10,000 Bars New International Formulation and Its Background."
# Journal of Physical and Chemical Reference Data, vol. 10, no. 2, Apr. 1981, pp. 295–304.
# DOI.org (Crossref), https://doi.org/10.1063/1.555643.
# """
#
# @staticmethod
# def build_parameters(rblock, config):
# if hasattr(rblock, "k_eq_coeff_A"):
# # Already created by enthalpy of reaction
# return
# for i, idx in enumerate(["A", "B", "C", "D"]):
# coeff = Var(
# doc=f"Equilibrium constant coefficient {idx}", units=pyunits.K ** i
# )
# rblock.add_component(f"k_eq_coeff_{idx}", coeff)
# set_param_from_config(rblock, param="k_eq_coeff", index=idx, config=config)
# for i, idx in enumerate(["E", "F", "G"]):
# coeff = Var(
# doc=f"Equilibrium constant coefficient {idx}", units=pyunits.K ** i
# )
# rblock.add_component(coeff, f"k_eq_coeff_{idx}")
# set_param_from_config(rblock, param="k_eq_coeff", index=idx, config=config)
#
# @staticmethod
# def return_expression(b, rblock, r_idx, T):
# return exp(b.log_k_eq[r_idx]) * pyunits.dimensionless
#
# @staticmethod
# def return_log_expression(b, rblock, r_idx, T):
# return b.log_k_eq[r_idx] == (
# rblock.k_eq_coeff_A
# + rblock.k_eq_coeff_B / T
# + rblock.k_eq_coeff_C / T ** 2
# + rblock.k_eq_coeff_D / T ** 3
# + log(
# pyunits.convert(
# b.dens_mass_phase_comp["Liq", "H2O"],
# to_units=pyunits.g / pyunits.mL
# )
# ) * (
# rblock.k_eq_coeff_E
# + rblock.k_eq_coeff_F / T
# + rblock.k_eq_coeff_G / T ** 2
# )
# + 2 * log(0.01802) # Convert from molality to mole fraction
# ) * log(10) # Change base from log 10 to natural log
#
# @staticmethod
# def calculate_scaling_factors(b, rblock):
# return 1
#
#
# class enthAutoionizationMarshallFranck:
# """Source: Marshall, William L., and E. U. Franck.
# "Ion Product of Water Substance, 0-1000 °C, 1-10,000 Bars New International Formulation and Its Background."
# Journal of Physical and Chemical Reference Data, vol. 10, no. 2, Apr. 1981, pp. 295–304.
# DOI.org (Crossref), https://doi.org/10.1063/1.555643.
# """
#
# @staticmethod
# def build_parameters(rblock, config):
# logKwMarshallFranck.build_parameters(rblock, config)
#
# @staticmethod
# def return_expression(b, rblock, r_idx, T):
# return -Constants.gas_constant * (
# rblock.k_eq_coeff_B
# + 2 * rblock.k_eq_coeff_C / T
# + 3 * rblock.k_eq_coeff_D / T ** 2
# # + log(
# # pyunits.convert(
# # b.dens_mass_phase_comp["Liq","H2O"],
# # to_units=pyunits.g / pyunits.mL
# # )
# # ) * (
# # rblock.k_eq_coeff_F
# # + 2 * rblock.k_eq_coeff_G / T
# # + (
# # rblock.k_eq_coeff_E
# # + rblock.k_eq_coeff_F / T
# # + rblock.k_eq_coeff_G / T**2
# # # This property doesn't exist, but is a placeholder
# # ) * b.coeff_thermal_expansion_phase_comp["Liq", "H2O"]
# ) * log(10) # Change base from log 10 to natural log
#
# @staticmethod
# def calculate_scaling_factors(b, rblock):
# v = abs(value(rblock.dh_rxn_ref))
#
# # Need to make sure dh_rxn is not 0 to avoid division by 0
# if v != 0:
# return 1 / abs(value(rblock.dh_rxn_ref))
# else:
# return 1
#
#
# # -----------------------------------------------------------------------------
# # Equilibrium constant model
class KeqCullinaneRochelle:
@staticmethod
def build_parameters(rblock, config):
if hasattr(rblock, "k_eq_coeff_1"):
# Created by enthalpy of rxn
return
rblock.k_eq_coeff_1 = Var(
doc="Equilibrium constant coefficient 1", units=pyunits.dimensionless
)
set_param_from_config(rblock, param="k_eq_coeff", index="1", config=config)
rblock.k_eq_coeff_2 = Var(
doc="Equilibrium constant coefficient 2", units=pyunits.K
)
set_param_from_config(rblock, param="k_eq_coeff", index="2", config=config)
rblock.k_eq_coeff_3 = Var(
doc="Equilibrium constant coefficient 3", units=pyunits.dimensionless
)
set_param_from_config(rblock, param="k_eq_coeff", index="3", config=config)
rblock.k_eq_coeff_4 = Var(
doc="Equilibrium constant coefficient 3", units=1 / pyunits.K
)
set_param_from_config(rblock, param="k_eq_coeff", index="4", config=config)
@staticmethod
def return_expression(b, rblock, r_idx, T):
return exp(b.log_k_eq[r_idx]) * ((pyunits.m) ** 3 / pyunits.mol)
@staticmethod
def return_log_expression(b, rblock, r_idx, T):
return b.log_k_eq[r_idx] == (
rblock.k_eq_coeff_1
+ rblock.k_eq_coeff_2 / T
+ rblock.k_eq_coeff_3 * log(T / pyunits.K)
+ rblock.k_eq_coeff_4 * T
)
@staticmethod
def calculate_scaling_factors(b, rblock):
return 1
#
#
class enthRxnCullinaneRochelle:
@staticmethod
def build_parameters(rblock, config):
KeqCullinaneRochelle.build_parameters(rblock, config)
@staticmethod
def return_expression(b, rblock, r_idx, T):
return Constants.gas_constant * (
-rblock.k_eq_coeff_2
+ rblock.k_eq_coeff_3 * T
+ rblock.k_eq_coeff_4 * T ** 2
)
@staticmethod
def calculate_scaling_factors(b, rblock):
pass
class relative_permittivity_Akula(object):
"""Methods for relative permittivity."""
@staticmethod
def build_parameters(cobj):
param_block = cobj.parent_block()
units = param_block.get_metadata().derived_units
cobj.relative_permittivity_liq_comp_coeff_A = Var(
doc="Relative permittivity parameter A", units=pyunits.dimensionless
)
set_param_from_config(cobj, param="relative_permittivity_liq_comp_coeff", index="A")
cobj.relative_permittivity_liq_comp_coeff_B = Var(
doc="Relative permittivity parameter B", units=units["temperature"]
)
set_param_from_config(cobj, param="relative_permittivity_liq_comp_coeff", index="B")
cobj.relative_permittivity_liq_comp_coeff_C = Var(
doc="Relative permittivity parameter C", units=units["temperature"]
)
set_param_from_config(cobj, param="relative_permittivity_liq_comp_coeff", index="C")
@staticmethod
def return_expression(b, cobj, T):
return (
cobj.relative_permittivity_liq_comp_coeff_A
+ cobj.relative_permittivity_liq_comp_coeff_B
* (
1 / b.temperature - 1 / cobj.relative_permittivity_liq_comp_coeff_C
)
)
class AkulaTau(object):
"""Class for methods assuming tau calculated as in Akula et al. (2023)"""
@staticmethod
def build_parameters(b):
param_block = b.parent_block()
units = param_block.get_metadata().derived_units
# Get user provided values for tau (if present)
try:
tau_A_data = param_block.config.parameter_data[b.local_name + "_tau_A"]
except KeyError:
tau_A_data = {}
try:
tau_B_data = param_block.config.parameter_data[b.local_name + "_tau_B"]
except KeyError:
tau_B_data = {}
# Check for unused parameters in tau_data
for data in tau_A_data, tau_B_data:
for i, j in data.keys():