Merge pull request #11 from watertap-org/med_ahp

To merge med_ahp files to main

src/watertap_contrib/rENRTL/examples/flowsheets/med_ahp_with_refined_enrtl/LiBr_enrtl_config_FpcTPupt.py

@@ -0,0 +1,273 @@
+###############################################################################
+# WaterTAP Copyright (c) 2020-2023, The Regents of the University of California,
+# through Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory,
+# National Renewable Energy Laboratory, and National Energy Technology
+# Laboratory (subject to receipt of any required approvals from the U.S. Dept.
+# of Energy). All rights reserved.
+#
+# Copyright 2023-2024, National Technology & Engineering Solutions of Sandia,
+# LLC (NTESS). Under the terms of Contract DE-NA0003525 with NTESS, the
+# U.S. Government retains certain rights in this software.
+#
+# Copyright 2024, Nazia Aslam, Matthew D. Stuber, George M. Bollas, and the University of Connecticut.
+#
+# Please see the files COPYRIGHT.md and LICENSE.md for full copyright and license
+# information, respectively. These files are also available online at the URL
+# "https://github.com/watertap-org/watertap/"
+#
+###############################################################################
+
+
+"""Configuration dictionary for refined eNRTL model
+
+This is a modified version of the eNRTL property configuration file:
+https://github.com/PSORLab/NAWIConcentratedElectrolytes/blob/MED_models/flowsheets/benchmark_system/3MED_AHP/enrtl_config_FpcTP.py
+
+This configuration file can also be used to run the IDAES eNRTL method
+
+References:
+[1] X. Yang, P. I. Barton, G. M. Bollas, Refined electrolyte-NRTL model: 
+Inclusion of hydration for the detailed description of electrolyte solutions. 
+Part I. Single electrolytes up to moderate concentrations, single salts up to the solubility limit. Under Review (2024).
+
+[2] Y. Marcus, A simple empirical model describing the thermodynamics
+of hydration of ions of widely varying charges, sizes, and shapes,
+Biophys. Chem. 51 (1994) 111–127.
+
+[3] JP. Simonin, O. Bernard, S. Krebs, W. Kunz, Modelling of the
+thermodynamic properties of ionic solutions using a stepwise solvation
+equilibrium model. Fluid Phase Equil. doi:10.1016/j.fluid.2006.01.019
+
+[4] C.-C. Chen, H.I. Britt, J.F. Boston, L.B.Evans, Local Composition Model for Excess Gibbs Energy of Electrolyte Systems. 
+Part I: Single solvent, single completely dissociated electrolyte systems. AIChE Journal, 28(4), 588-596. (1982)
+
+tau, hydration numbers, and hydration constant values are obtained
+from ref[1], ionic radii and partial molar volume at infinite dilution
+from ref[2], and number of sites and minimum hydration number from
+ref[3].
+
+Modified by: Adaeze Maduako and Nazia Aslam from University of Connecticut
+"""
+# Import Pyomo components
+from pyomo.environ import Param, units as pyunits
+
+# Import IDAES libraries
+from idaes.core import AqueousPhase, Solvent, Apparent, Anion, Cation
+from idaes.models.properties.modular_properties.base.generic_property import StateIndex
+from idaes.models.properties.modular_properties.state_definitions import FpcTP, FTPx
+from idaes.models.properties.modular_properties.pure.electrolyte import (
+    relative_permittivity_constant,
+)
+from idaes.models.properties.modular_properties.eos.enrtl_reference_states import (
+    Symmetric,
+    Unsymmetric,
+)
+from idaes.core.util.exceptions import ConfigurationError
+
+refined_enrtl_method = True
+
+if refined_enrtl_method:
+    # Import refined eNRTL method
+    from watertap_contrib.rENRTL.examples.flowsheets.mvc_with_refined_enrtl.refined_enrtl import (
+        rENRTL,
+    )
+
+    # The hydration models supported by the refined eNRTL method are:
+    # constant_hydration or stepwise_hydration.
+    hydration_model = "constant_hydration"
+
+    if hydration_model == "constant_hydration":
+        tau_solvent_ionpair = 8.827
+        tau_ionpair_solvent = -4.525
+    elif hydration_model == "stepwise_hydration":
+        tau_solvent_ionpair = 7.915
+        tau_ionpair_solvent = -4.109
+    else:
+        raise ConfigurationError(
+            f"The given hydration model is not supported by the refined model. "
+            "Please, try 'constant_hydration' or 'stepwise_hydration'."
+        )
+
+    print()
+    print(
+        "**Using " + hydration_model + " in refined eNRTL model in the LiBr config file"
+    )
+    print()
+
+    def dens_mol_water_expr(b, s, T):
+        return 1000 / 18e-3 * pyunits.mol / pyunits.m**3
+
+    def relative_permittivity_expr(b, s, T):
+        AM = 78.54003
+        BM = 31989.38
+        CM = 298.15
+
+        return AM + BM * (1 / T * pyunits.K - 1 / CM)
+
+    configuration = {
+        "components": {
+            "H2O": {
+                "type": Solvent,
+                "dens_mol_liq_comp": dens_mol_water_expr,
+                "relative_permittivity_liq_comp": relative_permittivity_expr,
+                "parameter_data": {
+                    "mw": (18.01528e-3, pyunits.kg / pyunits.mol),
+                    "relative_permittivity_liq_comp": relative_permittivity_expr,
+                },
+            },
+            "LiBr": {
+                "type": Apparent,
+                "dissociation_species": {"Li+": 1, "Br-": 1},
+                "parameter_data": {"hydration_constant": 28.90},
+            },
+            "Li+": {
+                "type": Cation,
+                "charge": +1,
+                "parameter_data": {
+                    "mw": 6.941e-3,
+                    "ionic_radius": 0.69,
+                    "partial_vol_mol": -6.4,
+                    "hydration_number": 2.48,
+                    "min_hydration_number": 0,
+                    "number_sites": 4,
+                },
+            },
+            "Br-": {
+                "type": Anion,
+                "charge": -1,
+                "parameter_data": {
+                    "mw": 79.904e-3,
+                    "ionic_radius": 1.96,
+                    "partial_vol_mol": 30.2,
+                    "hydration_number": 0.37,
+                    "min_hydration_number": 0,
+                    "number_sites": 4,
+                },
+            },
+        },
+        "phases": {
+            "Liq": {
+                "type": AqueousPhase,
+                "equation_of_state": rENRTL,
+            }
+        },
+        "base_units": {
+            "time": pyunits.s,
+            "length": pyunits.m,
+            "mass": pyunits.kg,
+            "amount": pyunits.mol,
+            "temperature": pyunits.K,
+        },
+        "state_definition": FpcTP,
+        "state_components": StateIndex.true,
+        "pressure_ref": 101325,
+        "temperature_ref": 298.15,
+        "parameter_data": {
+            "hydration_model": hydration_model,
+            "Liq_tau": {
+                ("H2O", "Li+, Br-"): tau_solvent_ionpair,
+                ("Li+, Br-", "H2O"): tau_ionpair_solvent,
+            },
+        },
+        "default_scaling_factors": {
+            ("flow_mol_phase_comp", ("Liq", "Li+")): 1e1,
+            ("flow_mol_phase_comp", ("Liq", "Br-")): 1e1,
+            ("flow_mol_phase_comp", ("Liq", "H2O")): 1e-1,
+            ("mole_frac_comp", "Li+"): 1e2,
+            ("mole_frac_comp", "Br-"): 1e2,
+            ("mole_frac_comp", "H2O"): 1,
+            ("mole_frac_phase_comp", ("Liq", "Li+")): 1e2,
+            ("mole_frac_phase_comp", ("Liq", "Br-")): 1e2,
+            ("mole_frac_phase_comp", ("Liq", "H2O")): 1,
+            ("flow_mol_phase_comp_apparent", ("Liq", "LiBr")): 1e1,
+            ("flow_mol_phase_comp_apparent", ("Liq", "H2O")): 1e-1,
+            (
+                "mole_frac_phase_comp_apparent",
+                ("Liq", "LiBr"),
+            ): 1e3,
+            ("mole_frac_phase_comp_apparent", ("Liq", "H2O")): 1,
+        },
+    }
+
+else:
+    print()
+    print("**Using IDAES eNRTL model in the LiBr config file")
+    print()
+    # Import eNRTL method
+    from idaes.models.properties.modular_properties.eos.enrtl import ENRTL
+
+    class ConstantVolMol:
+        def build_parameters(b):
+            b.vol_mol_pure = Param(
+                initialize=18e-6, units=pyunits.m**3 / pyunits.mol, mutable=True
+            )
+
+        def return_expression(b, cobj, T):
+            return cobj.vol_mol_pure
+
+    configuration = {
+        "components": {
+            "H2O": {
+                "type": Solvent,
+                "vol_mol_liq_comp": ConstantVolMol,
+                "relative_permittivity_liq_comp": relative_permittivity_constant,
+                "parameter_data": {
+                    "mw": (18.01528e-3, pyunits.kg / pyunits.mol),
+                    "relative_permittivity_liq_comp": 78.54,
+                },
+            },
+            "LiBr": {
+                "type": Apparent,
+                "dissociation_species": {"Li+": 1, "Br-": 1},
+            },
+            "Li+": {
+                "type": Cation,
+                "charge": +1,
+                "parameter_data": {"mw": (6.941e-3, pyunits.kg / pyunits.mol)},
+            },
+            "Br-": {
+                "type": Anion,
+                "charge": -1,
+                "parameter_data": {"mw": (79.904e-3, pyunits.kg / pyunits.mol)},
+            },
+        },
+        "phases": {
+            "Liq": {
+                "type": AqueousPhase,
+                "equation_of_state": ENRTL,
+                "equation_of_state_options": {"reference_state": Symmetric},
+            }
+        },
+        "base_units": {
+            "time": pyunits.s,
+            "length": pyunits.m,
+            "mass": pyunits.kg,
+            "amount": pyunits.mol,
+            "temperature": pyunits.K,
+        },
+        "state_definition": FpcTP,
+        "state_components": StateIndex.true,
+        "pressure_ref": 101325,
+        "temperature_ref": 298.15,
+        "parameter_data": {
+            "Liq_tau": {
+                ("H2O", "Li+, Br-"): 10.449,  # from ref [4]
+                ("Li+, Br-", "H2O"): -5.348,
+            }
+        },
+        "default_scaling_factors": {
+            ("flow_mol_phase_comp", ("Liq", "Li+")): 1e1,
+            ("flow_mol_phase_comp", ("Liq", "Br-")): 1e1,
+            ("flow_mol_phase_comp", ("Liq", "H2O")): 1e-1,
+            ("mole_frac_comp", "Li+"): 1e2,
+            ("mole_frac_comp", "Br-"): 1e2,
+            ("mole_frac_comp", "H2O"): 1,
+            ("mole_frac_phase_comp", ("Liq", "Li+")): 1e2,
+            ("mole_frac_phase_comp", ("Liq", "Br-")): 1e2,
+            ("mole_frac_phase_comp", ("Liq", "H2O")): 1,
+            ("flow_mol_phase_comp_apparent", ("Liq", "LiBr")): 1e1,
+            ("flow_mol_phase_comp_apparent", ("Liq", "H2O")): 1e-1,
+            ("mole_frac_phase_comp_apparent", ("Liq", "LiBr")): 1e3,
+            ("mole_frac_phase_comp_apparent", ("Liq", "H2O")): 1,
+        },
+    }