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Minor cleanup of the PC-SAFT implementation #108

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Jan 12, 2023
Merged

Minor cleanup of the PC-SAFT implementation #108

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25de44f
Minor cleanup of the PC-SAFT implementation
prehner Jan 12, 2023
e38f90b
readd association parameters to string repr of PcSaftParameters
prehner Jan 12, 2023
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35 changes: 34 additions & 1 deletion benches/state_properties.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -68,5 +68,38 @@ fn properties_pcsaft(c: &mut Criterion) {
});
}

criterion_group!(bench, properties_pcsaft);
fn properties_pcsaft_polar(c: &mut Criterion) {
let parameters = PcSaftParameters::from_json(
vec!["acetone", "butanal", "dimethyl ether"],
"./parameters/pcsaft/gross2006.json",
None,
IdentifierOption::Name,
)
.unwrap();
let eos = Arc::new(PcSaft::new(Arc::new(parameters)));
let t = 300.0 * KELVIN;
let density = 71.18 * KILO * MOL / METER.powi(3);
let v = 100.0 * MOL / density;
let x = arr1(&[1.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0]);
let m = &x * 100.0 * MOL;

let mut group = c.benchmark_group("state_properties_pcsaft_polar");
group.bench_function("a", |b| {
b.iter(|| property((&eos, S::helmholtz_energy, t, v, &m, Contributions::Total)))
});
group.bench_function("compressibility", |b| {
b.iter(|| property((&eos, S::compressibility, t, v, &m, Contributions::Total)))
});
group.bench_function("ln_phi", |b| {
b.iter(|| property_no_contributions((&eos, S::ln_phi, t, v, &m)))
});
group.bench_function("c_v", |b| {
b.iter(|| property((&eos, S::c_v, t, v, &m, Contributions::ResidualNvt)))
});
group.bench_function("molar_volume", |b| {
b.iter(|| property((&eos, S::molar_volume, t, v, &m, Contributions::ResidualNvt)))
});
}

criterion_group!(bench, properties_pcsaft, properties_pcsaft_polar);
criterion_main!(bench);
31 changes: 13 additions & 18 deletions src/association/mod.rs
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Expand Up @@ -80,12 +80,14 @@ impl AssociationParameters {

for (i, record) in records.iter().enumerate() {
if let Some(record) = record.as_ref() {
assoc_comp.push(i);
sigma_assoc.push(sigma[i]);
kappa_ab.push(record.kappa_ab);
epsilon_k_ab.push(record.epsilon_k_ab);
na.push(record.na.unwrap_or(1.0));
nb.push(record.nb.unwrap_or(1.0));
if record.kappa_ab > 0.0 && record.epsilon_k_ab > 0.0 {
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assoc_comp.push(i);
sigma_assoc.push(sigma[i]);
kappa_ab.push(record.kappa_ab);
epsilon_k_ab.push(record.epsilon_k_ab);
na.push(record.na.unwrap_or(1.0));
nb.push(record.nb.unwrap_or(1.0));
}
}
}

Expand Down Expand Up @@ -238,21 +240,14 @@ impl<P> fmt::Display for Association<P> {

impl<P: HardSphereProperties> Association<P> {
pub fn assoc_site_frac_ab<D: DualNum<f64>>(deltarho: D, na: f64, nb: f64) -> D {
if deltarho.re() > f64::EPSILON.sqrt() {
(((deltarho * (na - nb) + 1.0).powi(2) + deltarho * nb * 4.0).sqrt()
- (deltarho * (nb - na) + 1.0))
/ (deltarho * na * 2.0)
} else {
D::one() + deltarho * nb * (deltarho * (nb + na) - 1.0)
}
(((deltarho * (na - nb) + 1.0).powi(2) + deltarho * nb * 4.0).sqrt()
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+ (deltarho * (nb - na) + 1.0))
.recip()
* (2.0 * nb / na)
}

pub fn assoc_site_frac_a<D: DualNum<f64>>(deltarho: D, na: f64) -> D {
if deltarho.re() > f64::EPSILON.sqrt() {
((deltarho * na * 4.0 + 1.0).powi(2) - 1.0).sqrt() / (deltarho * na * 2.0)
} else {
D::one() + deltarho * na * (deltarho * na * 2.0 - 1.0)
}
((deltarho * 4.0 * na + 1.0).sqrt() + 1.0).recip() * 2.0
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}

#[allow(clippy::too_many_arguments)]
Expand Down
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