fugacio-thermo 0.0.1__py3-none-any.whl

fugacio/thermo/__init__.py

@@ -0,0 +1,615 @@
+"""Differentiable thermodynamics and physical-property engine for Fugacio.
+
+Everything here is written against `jax.numpy`, so gradients flow cleanly
+through the rest of the Fugacio stack (``fugacio.sim``, ``fugacio.copilot``).
+
+The public surface is grouped as:
+
+* **data**: `Component`, the curated `DATABASE`, helpers, and a
+  NIST ThermoML archive reader (`read_thermoml`, `load_sample`);
+* **ideal gas**: `cp_ig`, `enthalpy_ig`, `entropy_ig`;
+* **equations of state**: `PR`, `SRK`, `RK`, `VDW`
+  plus fugacity-coefficient and volume routines;
+* **activity models**: Margules, van Laar, Wilson, NRTL, UNIQUAC, and
+  regular-solution / Flory-Huggins, both as functions and as differentiable
+  `ActivityModel` objects;
+* **group contribution**: `unifac_activity`, `joback_estimate`;
+* **reference state**: `liquid_reference_fugacity`,
+  `poynting_factor`, `henry_constant`;
+* **reference fluids**: `fugacio.thermo.helmholtz`, multiparameter
+  Helmholtz EOS of the REFPROP/CoolProp class (IAPWS-95 water/steam,
+  Span-Wagner CO2, ...) with differentiable saturation lines, steam-table
+  state functions (`state_tp`, `state_ph`, ...), and the IAPWS
+  transport formulations for water;
+* **property correlations**: DIPPR-form kernels and corresponding-states
+  estimators for enthalpy of vaporization and liquid heat capacity
+  (`heat_of_vaporization`, `liquid_heat_capacity`), liquid/vapour
+  volumetric properties (`liquid_density`, `mixture_liquid_volume`,
+  Peneloux translation), and transport properties
+  (`gas_viscosities`, `liquid_thermal_conductivities`,
+  `surface_tensions`, `gas_diffusivity`, ...), pure and mixture;
+* **phase equilibrium**: equation-of-state (`flash_pt`,
+  `bubble_pressure_eos`, ...) *and* gamma-phi (`flash_pt_gamma`,
+  `bubble_pressure_gamma`, ...) routes, plus liquid-liquid
+  (`flash_lle`) and vapour-liquid-liquid (`flash_vlle`,
+  `heterogeneous_azeotrope`) equilibria and tangent-plane stability;
+* **PC-SAFT**: `fugacio.thermo.saft`, a molecular-based (perturbed-chain
+  SAFT) equation of state with Wertheim association (`SAFTModel`,
+  `saft_parameters_for`, `flash_pt_saft`, ...), the third class of
+  thermodynamic method alongside the cubic EOS and gamma-phi routes;
+* **models**: the unified `EOSModel` / `GammaPhiModel` / `SAFTModel` interface;
+* **regression**: differentiable parameter estimation
+  (`levenberg_marquardt`, `fit_nrtl_binary`, ...),
+  UNIFAC-to-binary prediction (`predict_nrtl_from_unifac`), and the
+  ThermoML batch driver / parameter bank (`fit_vle_dataset`,
+  `ParameterBank`);
+* **reactions**: stoichiometry and standard-state thermochemistry
+  (`Reaction`, `reaction_properties`, `equilibrium_constant`),
+  chemical-reaction equilibrium
+  (`fugacio.thermo.reaction_equilibrium.equilibrium`), and differentiable
+  rate laws (`PowerLaw`, `MassActionReversible`, `LHHW`);
+* **validation**: consistency laws and finite-difference gradient checks, plus
+  `fugacio.thermo.oracles`, optional differential tests against the
+  ``thermo`` / ``chemicals`` / Clapeyron.jl (activity) and Cantera (reaction)
+  reference libraries.
+"""
+
+from fugacio.thermo.activity import (
+    NRTL,
+    UNIQUAC,
+    ActivityModel,
+    FloryHuggins,
+    Hildebrand,
+    Margules,
+    RegularSolution,
+    VanLaar,
+    Wilson,
+    excess_gibbs,
+    flory_huggins_gamma,
+    flory_huggins_ln_gamma,
+    gamma,
+    hildebrand_ln_gamma,
+    margules,
+    margules_excess_gibbs,
+    margules_gamma,
+    margules_ln_gamma,
+    nrtl,
+    nrtl_from_energies,
+    nrtl_gamma,
+    nrtl_ln_gamma,
+    nrtl_tau,
+    regular_solution_gamma,
+    regular_solution_ln_gamma,
+    uniquac,
+    uniquac_from_energies,
+    uniquac_gamma,
+    uniquac_ln_gamma,
+    uniquac_tau,
+    van_laar,
+    van_laar_gamma,
+    van_laar_ln_gamma,
+    volume_fractions,
+    wilson_gamma,
+    wilson_lambda,
+    wilson_ln_gamma,
+)
+from fugacio.thermo.components import (
+    DATABASE,
+    AntoineCoeffs,
+    Component,
+    CpIdeal,
+    component_arrays,
+    get,
+    names,
+)
+from fugacio.thermo.constants import P_REF, T_REF, R
+from fugacio.thermo.correlations import (
+    dippr100,
+    dippr101,
+    dippr102,
+    dippr105,
+    dippr106,
+    heat_of_vaporization,
+    liquid_heat_capacity,
+    mulero_cachadina,
+    pitzer_hvap,
+    rowlinson_bondi_cp,
+    watson_hvap,
+)
+from fugacio.thermo.data import (
+    has_nrtl,
+    has_uniquac,
+    kij_from_database,
+    nrtl_from_database,
+    nrtl_params,
+    pr_kij,
+    uniquac_from_database,
+    uniquac_params,
+    uniquac_rq,
+)
+from fugacio.thermo.departure import (
+    ResidualProperties,
+    residual_cp,
+    residual_enthalpy,
+    residual_entropy,
+    residual_gibbs,
+    residual_properties,
+)
+from fugacio.thermo.energy import (
+    EnergyFlashResult,
+    flash_ph,
+    flash_ps,
+    mixture_enthalpy,
+    mixture_entropy,
+)
+from fugacio.thermo.eos import (
+    PR,
+    RK,
+    SRK,
+    VDW,
+    CubicEOS,
+    compressibility,
+    ln_phi_mixture,
+    ln_phi_pure,
+    molar_volume,
+    pressure,
+)
+from fugacio.thermo.equilibrium import (
+    FlashResult,
+    StabilityResult,
+    bubble_pressure_eos,
+    dew_pressure_eos,
+    flash_pt,
+    psat_eos,
+    rachford_rice,
+    stability_analysis,
+    wilson_k,
+)
+from fugacio.thermo.gammaphi import (
+    bubble_pressure_gamma,
+    bubble_temperature_gamma,
+    dew_pressure_gamma,
+    dew_temperature_gamma,
+    flash_pt_gamma,
+    gamma_phi_k_values,
+)
+from fugacio.thermo.groupcontrib import (
+    joback_estimate,
+    modified_unifac_activity,
+    unifac_activity,
+)
+from fugacio.thermo.helmholtz import (
+    FluidState,
+    HelmholtzFluid,
+    SaturationState,
+    has_reference_fluid,
+    reference_fluid,
+    reference_fluid_names,
+    saturation_state,
+    state_ph,
+    state_pq,
+    state_ps,
+    state_tp,
+    state_tq,
+    water_thermal_conductivity,
+    water_viscosity,
+)
+from fugacio.thermo.helmholtz import (
+    surface_tension as reference_surface_tension,
+)
+from fugacio.thermo.ideal import (
+    cp_ig,
+    enthalpy_ig,
+    enthalpy_ig_mixture,
+    entropy_ig,
+    entropy_ig_mixture,
+    gibbs_ig,
+    gibbs_ig_mixture,
+    ideal_gas_coeffs,
+)
+from fugacio.thermo.kinetics import (
+    LHHW,
+    Arrhenius,
+    MassActionReversible,
+    PowerLaw,
+    arrhenius,
+    arrhenius_ref,
+)
+from fugacio.thermo.lle import (
+    LLEResult,
+    binary_binodal,
+    binodal_curve,
+    flash_lle,
+    tie_line,
+)
+from fugacio.thermo.parameter_bank import (
+    FittedBinary,
+    ParameterBank,
+    fit_bundled_samples,
+    fit_vle_dataset,
+)
+from fugacio.thermo.phase import (
+    EOSModel,
+    EquilibriumModel,
+    GammaPhiModel,
+    eos_model,
+    gamma_phi_model,
+)
+from fugacio.thermo.properties import (
+    molar_cp,
+    molar_enthalpy,
+    molar_entropy,
+    molar_gibbs,
+    speed_of_sound_ideal,
+    stable_phase,
+)
+from fugacio.thermo.reactions import (
+    Reaction,
+    ReactionProperties,
+    delta_g_rxn,
+    delta_h_rxn,
+    delta_s_rxn,
+    equilibrium_constant,
+    equilibrium_constant_of,
+    parse_reaction,
+    reaction_arrays,
+    reaction_properties,
+    stoichiometry,
+)
+from fugacio.thermo.reference import (
+    antoine_psat,
+    henry_constant,
+    liquid_reference_fugacity,
+    poynting_factor,
+    pure_liquid_volumes,
+    saturation_fugacity_coefficient,
+    saturation_pressures,
+)
+from fugacio.thermo.regression import (
+    activity_residuals,
+    bubble_pressure_residuals,
+    fit_nrtl_binary,
+    fit_uniquac_binary,
+    gradient_descent,
+    levenberg_marquardt,
+    lle_residuals,
+    predict_nrtl_from_unifac,
+    predict_uniquac_from_unifac,
+    unifac_ln_gamma_grid,
+)
+from fugacio.thermo.saft import (
+    SAFTModel,
+    SaftParameters,
+    bubble_pressure_saft,
+    dew_pressure_saft,
+    fit_saft_kij,
+    fit_saft_pure,
+    flash_pt_saft,
+    psat_saft,
+    saft_model,
+    saft_parameters,
+    saft_parameters_for,
+    site_fractions,
+    stability_saft,
+)
+from fugacio.thermo.saft import (
+    residual_properties as saft_residual_properties,
+)
+from fugacio.thermo.stability import (
+    TangentPlaneResult,
+    liquid_stability,
+    stability_analysis_general,
+    tangent_plane_distance,
+)
+from fugacio.thermo.thermoml import (
+    Column,
+    Compound,
+    Dataset,
+    ThermoMLData,
+    list_samples,
+    load_sample,
+    read_thermoml,
+    sample_path,
+)
+from fugacio.thermo.transport import (
+    brock_bird_surface_tension,
+    chung_thermal_conductivity_gas,
+    chung_viscosity_gas,
+    diffusion_volume,
+    dippr9h_mixture,
+    fuller_diffusivity,
+    gas_diffusivity,
+    gas_mixture_thermal_conductivity,
+    gas_mixture_viscosity,
+    gas_thermal_conductivities,
+    gas_viscosities,
+    grunberg_nissan_viscosity,
+    letsou_stiel_viscosity,
+    liquid_diffusivity,
+    liquid_mixture_thermal_conductivity,
+    liquid_mixture_viscosity,
+    liquid_thermal_conductivities,
+    liquid_viscosities,
+    mixture_surface_tension,
+    sato_riedel_thermal_conductivity,
+    surface_tensions,
+    wassiljewa_mixture,
+    wilke_chang_diffusivity,
+    wilke_mixture_viscosity,
+    winterfeld_scriven_davis,
+)
+from fugacio.thermo.vlle import (
+    HeterogeneousAzeotrope,
+    VLLEResult,
+    flash_vlle,
+    heterogeneous_azeotrope,
+)
+from fugacio.thermo.volumetric import (
+    costald_mixture_volume,
+    costald_volume,
+    liquid_density,
+    liquid_molar_volumes,
+    mixture_liquid_volume,
+    peneloux_shift,
+    rackett_volume,
+    translated_liquid_volume_for,
+    translated_molar_volume,
+    tyn_calus_vb,
+    vapor_density,
+    zra_estimate,
+)
+
+__all__ = [
+    "DATABASE",
+    "LHHW",
+    "NRTL",
+    "PR",
+    "P_REF",
+    "RK",
+    "SRK",
+    "T_REF",
+    "UNIQUAC",
+    "VDW",
+    "ActivityModel",
+    "AntoineCoeffs",
+    "Arrhenius",
+    "Column",
+    "Component",
+    "Compound",
+    "CpIdeal",
+    "CubicEOS",
+    "Dataset",
+    "EOSModel",
+    "EnergyFlashResult",
+    "EquilibriumModel",
+    "FittedBinary",
+    "FlashResult",
+    "FloryHuggins",
+    "FluidState",
+    "GammaPhiModel",
+    "HelmholtzFluid",
+    "HeterogeneousAzeotrope",
+    "Hildebrand",
+    "LLEResult",
+    "Margules",
+    "MassActionReversible",
+    "ParameterBank",
+    "PowerLaw",
+    "R",
+    "Reaction",
+    "ReactionProperties",
+    "RegularSolution",
+    "ResidualProperties",
+    "SAFTModel",
+    "SaftParameters",
+    "SaturationState",
+    "StabilityResult",
+    "TangentPlaneResult",
+    "ThermoMLData",
+    "VLLEResult",
+    "VanLaar",
+    "Wilson",
+    "activity_residuals",
+    "antoine_psat",
+    "arrhenius",
+    "arrhenius_ref",
+    "binary_binodal",
+    "binodal_curve",
+    "brock_bird_surface_tension",
+    "bubble_pressure_eos",
+    "bubble_pressure_gamma",
+    "bubble_pressure_residuals",
+    "bubble_pressure_saft",
+    "bubble_temperature_gamma",
+    "chung_thermal_conductivity_gas",
+    "chung_viscosity_gas",
+    "component_arrays",
+    "compressibility",
+    "costald_mixture_volume",
+    "costald_volume",
+    "cp_ig",
+    "delta_g_rxn",
+    "delta_h_rxn",
+    "delta_s_rxn",
+    "dew_pressure_eos",
+    "dew_pressure_gamma",
+    "dew_pressure_saft",
+    "dew_temperature_gamma",
+    "diffusion_volume",
+    "dippr9h_mixture",
+    "dippr100",
+    "dippr101",
+    "dippr102",
+    "dippr105",
+    "dippr106",
+    "enthalpy_ig",
+    "enthalpy_ig_mixture",
+    "entropy_ig",
+    "entropy_ig_mixture",
+    "eos_model",
+    "equilibrium_constant",
+    "equilibrium_constant_of",
+    "excess_gibbs",
+    "fit_bundled_samples",
+    "fit_nrtl_binary",
+    "fit_saft_kij",
+    "fit_saft_pure",
+    "fit_uniquac_binary",
+    "fit_vle_dataset",
+    "flash_lle",
+    "flash_ph",
+    "flash_ps",
+    "flash_pt",
+    "flash_pt_gamma",
+    "flash_pt_saft",
+    "flash_vlle",
+    "flory_huggins_gamma",
+    "flory_huggins_ln_gamma",
+    "fuller_diffusivity",
+    "gamma",
+    "gamma_phi_k_values",
+    "gamma_phi_model",
+    "gas_diffusivity",
+    "gas_mixture_thermal_conductivity",
+    "gas_mixture_viscosity",
+    "gas_thermal_conductivities",
+    "gas_viscosities",
+    "get",
+    "gibbs_ig",
+    "gibbs_ig_mixture",
+    "gradient_descent",
+    "grunberg_nissan_viscosity",
+    "has_nrtl",
+    "has_reference_fluid",
+    "has_uniquac",
+    "heat_of_vaporization",
+    "henry_constant",
+    "heterogeneous_azeotrope",
+    "hildebrand_ln_gamma",
+    "ideal_gas_coeffs",
+    "joback_estimate",
+    "kij_from_database",
+    "letsou_stiel_viscosity",
+    "levenberg_marquardt",
+    "liquid_density",
+    "liquid_diffusivity",
+    "liquid_heat_capacity",
+    "liquid_mixture_thermal_conductivity",
+    "liquid_mixture_viscosity",
+    "liquid_molar_volumes",
+    "liquid_reference_fugacity",
+    "liquid_stability",
+    "liquid_thermal_conductivities",
+    "liquid_viscosities",
+    "list_samples",
+    "lle_residuals",
+    "ln_phi_mixture",
+    "ln_phi_pure",
+    "load_sample",
+    "margules",
+    "margules_excess_gibbs",
+    "margules_gamma",
+    "margules_ln_gamma",
+    "mixture_enthalpy",
+    "mixture_entropy",
+    "mixture_liquid_volume",
+    "mixture_surface_tension",
+    "modified_unifac_activity",
+    "molar_cp",
+    "molar_enthalpy",
+    "molar_entropy",
+    "molar_gibbs",
+    "molar_volume",
+    "mulero_cachadina",
+    "names",
+    "nrtl",
+    "nrtl_from_database",
+    "nrtl_from_energies",
+    "nrtl_gamma",
+    "nrtl_ln_gamma",
+    "nrtl_params",
+    "nrtl_tau",
+    "parse_reaction",
+    "peneloux_shift",
+    "pitzer_hvap",
+    "poynting_factor",
+    "pr_kij",
+    "predict_nrtl_from_unifac",
+    "predict_uniquac_from_unifac",
+    "pressure",
+    "psat_eos",
+    "psat_saft",
+    "pure_liquid_volumes",
+    "rachford_rice",
+    "rackett_volume",
+    "reaction_arrays",
+    "reaction_properties",
+    "read_thermoml",
+    "reference_fluid",
+    "reference_fluid_names",
+    "reference_surface_tension",
+    "regular_solution_gamma",
+    "regular_solution_ln_gamma",
+    "residual_cp",
+    "residual_enthalpy",
+    "residual_entropy",
+    "residual_gibbs",
+    "residual_properties",
+    "rowlinson_bondi_cp",
+    "saft_model",
+    "saft_parameters",
+    "saft_parameters_for",
+    "saft_residual_properties",
+    "sample_path",
+    "sato_riedel_thermal_conductivity",
+    "saturation_fugacity_coefficient",
+    "saturation_pressures",
+    "saturation_state",
+    "site_fractions",
+    "speed_of_sound_ideal",
+    "stability_analysis",
+    "stability_analysis_general",
+    "stability_saft",
+    "stable_phase",
+    "state_ph",
+    "state_pq",
+    "state_ps",
+    "state_tp",
+    "state_tq",
+    "stoichiometry",
+    "surface_tensions",
+    "tangent_plane_distance",
+    "tie_line",
+    "translated_liquid_volume_for",
+    "translated_molar_volume",
+    "tyn_calus_vb",
+    "unifac_activity",
+    "unifac_ln_gamma_grid",
+    "uniquac",
+    "uniquac_from_database",
+    "uniquac_from_energies",
+    "uniquac_gamma",
+    "uniquac_ln_gamma",
+    "uniquac_params",
+    "uniquac_rq",
+    "uniquac_tau",
+    "van_laar",
+    "van_laar_gamma",
+    "van_laar_ln_gamma",
+    "vapor_density",
+    "volume_fractions",
+    "wassiljewa_mixture",
+    "water_thermal_conductivity",
+    "water_viscosity",
+    "watson_hvap",
+    "wilke_chang_diffusivity",
+    "wilke_mixture_viscosity",
+    "wilson_gamma",
+    "wilson_k",
+    "wilson_lambda",
+    "wilson_ln_gamma",
+    "winterfeld_scriven_davis",
+    "zra_estimate",
+]
+
+__version__ = "0.0.1"