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Fix parsing of binary group/group interaction parameters #389

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Merged
prehner merged 1 commit into from
Oct 5, 2026
Merged

Fix parsing of binary group/group interaction parameters #389

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1 change: 1 addition & 0 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
### Fixed
- Fixed off-by-one error for the convergence-check in `_density_iteration`. [#386](https://github.com/feos-org/feos/pull/386)
- Fixed erroneously transposed jacobian layout in binary association of `PcSaftBinary`. [#386](https://github.com/feos-org/feos/pull/386)
- Fixed parsing of binary group/group interaction parameters in gc-PC-SAFT. [#389](https://github.com/feos-org/feos/pull/389)

## [0.10.1] - 2026-07-24
### Fixed
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2 changes: 1 addition & 1 deletion crates/feos/src/gc_pcsaft/dft/parameter.rs
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Expand Up @@ -32,7 +32,7 @@ impl GcPcSaftFunctionalParameters {
);

// Combining rules dispersion
let [k_ij] = parameters.collate_binary(|&br| [br]);
let [k_ij] = parameters.collate_binary(|&br| [br.k_ij]);
let sigma_ij =
DMatrix::from_fn(sigma.len(), sigma.len(), |i, j| 0.5 * (sigma[i] + sigma[j]));
let epsilon_k_ij = DMatrix::from_fn(epsilon_k.len(), epsilon_k.len(), |i, j| {
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12 changes: 8 additions & 4 deletions crates/feos/src/gc_pcsaft/eos/parameter.rs
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Expand Up @@ -65,7 +65,7 @@ impl GcPcSaftEosParameters {
}

// Combining rules dispersion
let [k_ij] = parameters.collate_binary(|&br| [br]);
let [k_ij] = parameters.collate_binary(|&br| [br.k_ij]);
let sigma_ij =
DMatrix::from_fn(sigma.len(), sigma.len(), |i, j| 0.5 * (sigma[i] + sigma[j]));
let epsilon_k_ij = DMatrix::from_fn(epsilon_k.len(), epsilon_k.len(), |i, j| {
Expand Down Expand Up @@ -142,13 +142,13 @@ impl AssociationStrength for GcPcSaftEosParameters {
#[cfg(test)]
pub mod test {
use super::*;
use crate::gc_pcsaft::GcPcSaftRecord;
use crate::gc_pcsaft::{GcPcSaftRecord, record::GcPcSaftBinaryRecord};
use feos_core::parameter::{
AssociationRecord, BinarySegmentRecord, ChemicalRecord, Identifier, SegmentRecord,
};

type Pure = SegmentRecord<GcPcSaftRecord, GcPcSaftAssociationRecord>;
type Binary = BinarySegmentRecord<f64, GcPcSaftAssociationRecord>;
type Binary = BinarySegmentRecord<GcPcSaftBinaryRecord, GcPcSaftAssociationRecord>;

fn ch3() -> Pure {
SegmentRecord::new(
Expand Down Expand Up @@ -181,7 +181,11 @@ pub mod test {
}

pub fn ch3_oh() -> Binary {
BinarySegmentRecord::new("CH3".to_string(), "OH".to_string(), Some(-0.0087))
BinarySegmentRecord::new(
"CH3".to_string(),
"OH".to_string(),
Some(GcPcSaftBinaryRecord::new(-0.0087)),
)
}

pub fn propane() -> GcPcSaftEosParameters {
Expand Down
15 changes: 14 additions & 1 deletion crates/feos/src/gc_pcsaft/record.rs
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Expand Up @@ -63,6 +63,19 @@ impl CombiningRule<GcPcSaftRecord> for GcPcSaftAssociationRecord {
}
}

/// gc-PC-SAFT binary interaction parameters.
#[derive(Serialize, Deserialize, Clone, Copy, Default)]
pub struct GcPcSaftBinaryRecord {
/// Binary dispersion group-group interaction parameter
pub k_ij: f64,
}

impl GcPcSaftBinaryRecord {
pub fn new(k_ij: f64) -> Self {
Self { k_ij }
}
}

/// Parameter set required for the gc-PC-SAFT equation of state.
pub type GcPcSaftParameters<C> =
GcParameters<GcPcSaftRecord, f64, GcPcSaftAssociationRecord, (), C>;
GcParameters<GcPcSaftRecord, GcPcSaftBinaryRecord, GcPcSaftAssociationRecord, (), C>;
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