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Refactor gas mixture to separate the gasses and condensed species

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This commit is contained in:
Alex Selimov 2026-04-19 06:25:31 -04:00
parent 52e9c0d3cc
commit 872523449b
1 changed files with 63 additions and 30 deletions
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87
src/mixtures/gas_mixture.rs
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@ -6,10 +6,16 @@ use crate::{
properties::thermo_fit::{Phase, SpeciesThermoData},
};
pub struct MixtureComponent {
//kg-moles component/kg_mixture
n: f64,
s: SpeciesThermoData,
}
pub struct GasMixture {
pub(crate) ns: Vec<f64>,
pub(crate) nsum: f64,
pub(crate) species: Vec<SpeciesThermoData>,
pub(crate) gasses: Vec<MixtureComponent>,
pub(crate) condensed: Vec<MixtureComponent>,
pub(crate) coeffs: Matrix<f64>,
pub(crate) elements: HashMap<String, usize>,
pub(crate) binitial: Vec<f64>,
@ -52,10 +58,35 @@ impl GasMixture {
let binitial = get_b_current(&elements, species, &ns);
// Now separate SpeciesThermoData in gas and condensed MixtureComponents
let gasses = ns
.iter()
.zip(species.iter())
.filter_map(|(n, s)| match s.phase {
Phase::Gas => Some(MixtureComponent {
n: *n,
s: s.clone(),
}),
Phase::Condensed => None,
})
.collect();
let condensed = ns
.iter()
.zip(species.iter())
.filter_map(|(n, s)| match s.phase {
Phase::Gas => None,
Phase::Condensed => Some(MixtureComponent {
n: *n,
s: s.clone(),
}),
})
.collect();
GasMixture {
ns,
nsum,
species: species.to_vec(),
gasses,
condensed,
coeffs,
elements,
binitial,
@ -64,18 +95,18 @@ impl GasMixture {
// Calculate the normalized chemical potential (μ/RT) for each component in the mixture.
// Equations 2.11 from reference paper
pub fn gas_chem_potentials_over_rt(&self, temp: f64, pressure: f64) -> Vec<f64> {
self.ns
self.gasses
.iter()
.zip(self.species.iter())
.map(|(n, s)| -> f64 {
match s.phase {
.chain(self.condensed.iter())
.map(|c| -> f64 {
match c.s.phase {
Phase::Gas => {
let p = s
.polynomial_at(temp)
let p =
c.s.polynomial_at(temp)
.expect("Gas doesn't have a polynomial");
p.h_over_rt(temp) - p.s_over_r(temp)
+ (pressure / P_REF).ln()
+ (n / self.nsum).ln()
+ (c.n / self.nsum).ln()
}
Phase::Condensed => todo!(),
}
@ -87,16 +118,16 @@ impl GasMixture {
//
// Equations 2.17 from reference paper
pub fn gas_entropies_over_rt(&self, temp: f64, pressure: f64) -> Vec<f64> {
self.ns
self.gasses
.iter()
.zip(self.species.iter())
.map(|(n, s)| -> f64 {
match s.phase {
.chain(self.condensed.iter())
.map(|c| -> f64 {
match c.s.phase {
Phase::Gas => {
let p = s
.polynomial_at(temp)
let p =
c.s.polynomial_at(temp)
.expect("Gas doesn't have a polynomial");
p.s_over_r(temp) - (n / self.nsum).ln() - (pressure / P_REF).ln()
p.s_over_r(temp) - (c.n / self.nsum).ln() - (pressure / P_REF).ln()
}
Phase::Condensed => todo!(),
}
@ -108,16 +139,16 @@ impl GasMixture {
// Note that the enthalpy doesn't have a dependence on the pressure.
// Equation 2.14 from the paper
pub fn mixture_h_over_rt(&self, temp: f64) -> Vec<f64> {
self.ns
self.gasses
.iter()
.zip(self.species.iter())
.map(|(n, s)| -> f64 {
match s.phase {
.chain(self.condensed.iter())
.map(|c| -> f64 {
match c.s.phase {
Phase::Gas => {
let p = s
.polynomial_at(temp)
let p =
c.s.polynomial_at(temp)
.expect("Gas doesn't have a polynomial");
n * p.h_over_rt(temp)
c.n * p.h_over_rt(temp)
}
Phase::Condensed => todo!(),
}
@ -163,10 +194,12 @@ mod test {
0.01665842352342649,
0.02498763528513974,
];
assert_vec_delta!(expected_ns, gas.ns, 1e-12);
let ns: Vec<f64> = gas.gasses.iter().map(|c| c.n).collect();
assert_vec_delta!(expected_ns, ns, 1e-12);
assert_delta!(gas.nsum, 0.04997527057027948, 1e-12);
assert_delta!(gas.coeffs.get(0, 0).unwrap(), 2.0, 1e-12);
assert_delta!(gas.coefs.get(0, 0).unwrap(), 2.0, 1e-12);
assert_delta!(gas.coeffs.get(0, 1).unwrap(), 0.0, 1e-12);
assert_delta!(gas.coeffs.get(0, 2).unwrap(), 2.0, 1e-12);
assert_delta!(gas.coeffs.get(1, 0).unwrap(), 0.0, 1e-12);