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Fix analytic solution of association site fractions for mixtures #391

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Merged
prehner merged 1 commit into from
Oct 12, 2026
Merged

Fix analytic solution of association site fractions for mixtures #391

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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 @@ -9,6 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- 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)
- Fixed analytic solution of association site fractions for mixture DFT. [#391](https://github.com/feos-org/feos/pull/391)

## [0.10.1] - 2026-07-24
### Fixed
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6 changes: 3 additions & 3 deletions crates/feos/src/association/dft.rs
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@@ -1,6 +1,6 @@
use super::*;
use feos_core::FeosResult;
use feos_core::parameter::GenericParameters;
use feos_core::FeosResult;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use ndarray::{Array1, Array2, ArrayBase, ArrayView2, Axis, Data, Ix1, Slice};
use num_dual::DualNum;
Expand Down Expand Up @@ -294,7 +294,7 @@ impl<'a, A: AssociationStrength> YuWuAssociationFunctional<'a, A> {
let dj = diameter[j];
let k = n2 * n3i * (di * dj / (di + dj));
let delta = (((&k / 18.0 + 0.5) * &k * xi + 1.0) * n3i)
* self.model.association_strength_ij(temperature, 0, 0, par);
* self.model.association_strength_ij(temperature, i, j, par);

// no cross association, two association sites
let aux = &delta * (&rhob - &rhoa) + 1.0;
Expand Down Expand Up @@ -330,7 +330,7 @@ impl<'a, A: AssociationStrength> YuWuAssociationFunctional<'a, A> {
let di = diameter[i];
let k = n2 * n3i * (di * 0.5);
let delta = (((&k / 18.0 + 0.5) * &k * xi + 1.0) * n3i)
* self.model.association_strength_ij(temperature, 0, 0, par);
* self.model.association_strength_ij(temperature, i, i, par);

// no cross association, two association sites
let xc = ((delta * 4.0 * &rhoc + 1.0).map(N::sqrt) + 1.0).map(N::recip) * 2.0;
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