Method Reference 🧱

All helpers take typed values from pythermodb_settings and expect a ModelSource built with PyThermoLinkDB. The optional mode kwarg supports silent, log, or attach timing/logging behavior.

Thermodynamic properties (pythermocalcdb.docs.thermo) 🔥

Function	What it does	Key inputs	Output (units)
calc_dEn	Enthalpy change (Delta H) between two temperatures (integrates Cp)	component, model_source, temperature_initial, temperature_final, component_key	ComponentEnthalpyChange in J/mol
calc_En	Enthalpy at a temperature (formation enthalpy plus Cp integral)	component, model_source, temperature, component_key	ComponentEnthalpy in J/mol
calc_GiFrEn	Gibbs free energy at a temperature for a phase	component, model_source, temperature, phase (IG/LIQ/SOL), component_key	ComponentGibbsFreeEnergy in J/mol
calc_En_range	Enthalpy values across a list of temperatures	component, model_source, temperatures	list[ComponentEnthalpy]
calc_GiFrEn_range	Gibbs free energies across a list of temperatures	component, model_source, temperatures	list[ComponentGibbsFreeEnergy]
calc_dEnt	Entropy change (Delta S) between two T/P states	component, model_source, temperature_initial, temperature_final, pressure_initial, pressure_final, phase	ComponentEntropyChange in J/(mol*K)
calc_En_mix	Mixture enthalpy with optional departure/excess and unit conversion	components (with mole_fraction), model_source, temperature, pressure, reference (IG or None), optional departure_enthalpy / excess_enthalpy, component_key, output_unit	MixtureEnthalpyResult

Notes 🧠: - component_key defaults to "Name-Formula" for thermo helpers; pass a different key if your ThermoDB uses another identifier. - Reference temperature is 298.15 K inside the HSG formulations. - Use output_unit in calc_En_mix to get convenient units such as kJ/mol.

Example 🎯:

from pythermocalcdb.docs import thermo
from pythermodb_settings.models import Component, Temperature, Pressure

# model_source built via pyThermoLinkDB
CO2 = Component(name="carbon dioxide", formula="CO2", state="g")
CO = Component(name="carbon monoxide", formula="CO", state="g")
T1 = Temperature(value=298.15, unit="K")
T2 = Temperature(value=350.0, unit="K")

delta_H = thermo.calc_dEn(
    component=CO2,
    model_source=model_source,
    temperature_initial=T1,
    temperature_final=T2,
)

gibbs_range = thermo.calc_GiFrEn_range(
    component=CO2,
    model_source=model_source,
    temperatures=[T1, T2],
    phase="IG",
)

mix_H = thermo.calc_En_mix(
    components=[CO2, CO],
    model_source=model_source,
    temperature=T2,
    pressure=Pressure(value=1.0, unit="atm"),
    reference="IG",
    output_unit="kJ/mol",
)

Saturation and phase-change (pythermocalcdb.docs.sat) 💧

Function	What it does	Key inputs	Output (units)
calc_VaPr	Vapor pressure (Psat) at temperature	component, model_source, temperature, component_key	CalcResult in Pa
calc_VaPr_range	Vapor pressure across temperatures	component, model_source, temperatures, component_key	list[CalcResult]
calc_EnVap	Enthalpy of vaporization via Clapeyron using dPsat/dT	component, model_source, temperature, component_key	CalcResult (J/mol)
calc_EnVap_range	Enthalpy of vaporization across temperatures	component, model_source, temperatures, component_key	list[CalcResult]
calc_T_sat	Saturated temperature at a target pressure (root finding)	component, model_source, pressure, optional temperature_guess, T_bracket, method (auto, brentq, bisect, newton, least_squares), tol, max_iter, h, component_key	CalcResult in K
calc_VaPr_sensitivity	dPsat/dT at temperature	component, model_source, temperature, component_key	CalcResult
calc_VaPr_sensitivity_range	dPsat/dT across temperatures	component, model_source, temperatures, component_key	list[CalcResult]

Notes 💡: - Temperatures should be provided in Kelvin and pressures in Pascal; conversion is handled internally by pycuc. - The model source must contain a vapor-pressure equation (VaPr) for the component. - calc_T_sat accepts either a temperature guess or a bracket; least_squares is helpful when a bracket is not obvious.

Example 🧪:

from pythermocalcdb.docs import sat
from pythermodb_settings.models import Pressure, Temperature

T_grid = [Temperature(value=v, unit="K") for v in (280.0, 300.0, 320.0)]
Pvaps = sat.calc_VaPr_range(component=CO2, model_source=model_source, temperatures=T_grid)

Tsat = sat.calc_T_sat(
    component=CO2,
    model_source=model_source,
    pressure=Pressure(value=1.5e6, unit="Pa"),
    temperature_guess=Temperature(value=290.0, unit="K"),
    method="least_squares",
)

Reaction energetics (pythermocalcdb.reactions.reactions) 🔁

Function	What it does	Key inputs	Output (units)
dEn_rxn_STD	Standard enthalpy of reaction at a temperature	reaction (pyreactlab_core.models.reaction.Reaction), temperature, model_source	CustomProp in J/mol
dGiFrEn_rxn_STD	Standard Gibbs free energy of reaction at a temperature	reaction, temperature, model_source	CustomProp in J/mol

Example 🔥:

from pythermocalcdb.reactions.reactions import dEn_rxn_STD
from pyreactlab_core.models.reaction import Reaction
from pythermodb_settings.models import Component, Temperature

# model_source built via pyThermoLinkDB
reaction = Reaction(
    name="Combustion of Methane",
    reaction="CH4(g) + 2O2(g) => CO2(g) + 2H2O(g)",
    components=[
        Component(name="methane", formula="CH4", state="g"),
        Component(name="oxygen", formula="O2", state="g"),
        Component(name="carbon dioxide", formula="CO2", state="g"),
        Component(name="water", formula="H2O", state="g"),
    ],
)

dH_rxn = dEn_rxn_STD(
    reaction=reaction,
    temperature=Temperature(value=298.15, unit="K"),
    model_source=model_source,
)