Struct ThermoSystem

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pub struct ThermoSystem { /* private fields */ }

Expand description

An owned mixture + model selection that answers equilibrium questions.

vle_thermo::flash::SystemSpec borrows all its data, so this struct owns the components and parameter matrices and assembles a fresh (cheap, Copy) spec per call. Construct once per column problem, reuse for every evaluation.

Implementations§

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impl ThermoSystem

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pub fn peng_robinson(names: &[&str]) -> Result<Self>

A φ-φ system: Peng–Robinson (1976) for both phases, classical mixing, all kij = 0. Components are loaded from vle-thermo’s built-in database by (case-insensitive) name.

This is the right default for near-ideal hydrocarbon pairs like benzene–toluene.

§Errors

StagesError::Thermo if any name is not in the database.

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pub fn van_laar(names: &[&str; 2], a12: f64, a21: f64) -> Result<Self>

A γ-φ system: van Laar activity coefficients for the liquid, ideal-gas vapor. Components are loaded from vle-thermo’s built-in database by (case-insensitive) name.

§Arguments

a12, a21 — the dimensionless van Laar parameters, in the component order given by names (a12 multiplies the first component’s infinite-dilution log-γ: ln γ₁^∞ = A₁₂).

For methanol(1)–water(2), vle Chapter IV (Orbey & Sandler Table 4.5) regressed A₁₂ = 0.5853, A₂₁ = 0.3458.

§Errors

StagesError::Thermo if any name is not in the database.

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pub fn nrtl(names: &[&str; 2], a12: f64, a21: f64, alpha12: f64) -> Result<Self>

A γ-φ system: NRTL activity coefficients (Renon & Prausnitz, AIChE J. 1968, 14, 135) for the liquid, ideal-gas vapor. Components are loaded from vle-thermo’s built-in database by (case-insensitive) name.

NRTL is the general aqueous-organic infrastructure the ladder needs from M2 on (Ponchon–Savarit’s ammonia–water showcase, and the later extractive/azeotropic ternaries). Its binary form has three parameters: two interaction energies plus one shared non-randomness factor.

§Arguments

a12, a21 — the NRTL interaction energies gᵢⱼ − gⱼⱼ in kJ/kmol, in the component order given by names. vle-thermo forms τᵢⱼ = aᵢⱼ / (R·T) internally (R = 8.31451 kJ/(kmol·K)), so these are the energy parameters, not the dimensionless τ.
alpha12 — the (symmetric) non-randomness parameter α₁₂ = α₂₁, dimensionless, typically 0.2–0.47.

§Errors

StagesError::Thermo if any name is not in the database.

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pub fn t_ref(&self) -> f64

The enthalpy-datum temperature in K ([T_REF]).

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pub fn p_ref(&self) -> f64

The enthalpy-datum pressure in kPa ([P_REF]).

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pub fn n_components(&self) -> usize

Number of components in the mixture.

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pub fn component_names(&self) -> Vec<String>

Component names, in the order compositions are indexed.

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pub fn bubble_temperature(&self, p: f64, x: &[f64]) -> Result<BubblePoint>

Bubble temperature of a liquid of composition x at pressure p.

§Arguments

p — pressure in kPa (absolute)
x — liquid mole fractions (must sum to 1)

§Returns

BubblePoint with value = bubble temperature in K.

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pub fn bubble_pressure(&self, t: f64, x: &[f64]) -> Result<BubblePoint>

Bubble pressure of a liquid of composition x at temperature t.

§Arguments

t — temperature in K
x — liquid mole fractions (must sum to 1)

§Returns

BubblePoint with value = bubble pressure in kPa (absolute).

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pub fn phase_enthalpy( &self, t: f64, p: f64, comp: &[f64], phase: Phase, ) -> Result<f64>

Molar enthalpy of comp in the given phase at (t, p).

This is the energy quantity Ponchon–Savarit needs: the H–x–y diagram is saturated-liquid and saturated-vapor enthalpy versus composition. The call routes to vle-thermo’s phase_enthalpy_entropy, which for the γ-φ liquid assembles ideal-gas terms minus the per-component Clausius–Clapeyron condensation enthalpy plus the excess enthalpy Hᴱ — the γ-φ enthalpy route (see the M2 lesson in docs/theory/ponchon-savarit.md). Entropy is computed alongside but deliberately discarded — P–S never uses it; widen the return to a pair only when a later milestone needs S.