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Fix in the calculation of enthalpies of adsorption for mixtures #329

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Merged
prehner merged 1 commit into from
Dec 11, 2025
Merged

Fix in the calculation of enthalpies of adsorption for mixtures #329

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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 @@ -6,6 +6,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0

## [Unreleased]
### Fixed
- Fixed calculation of enthalpies of adsorption for mixtures. [#329](https://github.com/feos-org/feos/pull/329)
- Updated to `ndarray` 0.17 and `num-dual`0.13 to fix a broken dependency resolution. [#327](https://github.com/feos-org/feos/pull/327)
- Fixed calculation of parameter combination in entropy scaling for mixtures in `viscosity_correlation`, `diffusion_correlation`, `thermal_conductivity_correlation`. [#323](https://github.com/feos-org/feos/pull/323)

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12 changes: 6 additions & 6 deletions crates/feos-core/src/phase_equilibria/tp_flash.rs
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Expand Up @@ -90,10 +90,10 @@ impl<E: Residual> State<E> {
log_iter!(verbosity, "{:-<77}", "");
log_iter!(
verbosity,
" {:4} | | {:10.8} | {:10.8}",
" {:4} | | {:10.8?} | {:10.8?}",
0,
new_vle_state.vapor().molefracs,
new_vle_state.liquid().molefracs,
new_vle_state.vapor().molefracs.data.as_vec(),
new_vle_state.liquid().molefracs.data.as_vec(),
);

let mut iter = 0;
Expand Down Expand Up @@ -279,11 +279,11 @@ impl<E: Residual> PhaseEquilibrium<E, 2> {
let res = res_vec.norm();
log_iter!(
verbosity,
" {:4} | {:14.8e} | {:.8} | {:.8}",
" {:4} | {:14.8e} | {:.8?} | {:.8?}",
iter,
res,
self.vapor().molefracs,
self.liquid().molefracs,
self.vapor().molefracs.data.as_vec(),
self.liquid().molefracs.data.as_vec(),
);
if res < abs_tol {
return Ok(true);
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6 changes: 3 additions & 3 deletions crates/feos-dft/src/adsorption/pore.rs
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Expand Up @@ -139,9 +139,9 @@ where
}

pub fn enthalpy_of_adsorption(&self) -> FeosResult<MolarEnergy> {
Ok((self.partial_molar_enthalpy_of_adsorption()?
* Dimensionless::new(&self.profile.bulk.molefracs))
.sum())
Ok(self
.partial_molar_enthalpy_of_adsorption()?
.dot(&Dimensionless::new(self.profile.bulk.molefracs.clone())))
}

fn _henry_coefficients<N: DualNum<f64> + Copy + DctNum>(&self, temperature: N) -> DVector<N> {
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2 changes: 1 addition & 1 deletion crates/feos-dft/src/profile/properties.rs
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Expand Up @@ -352,7 +352,7 @@ where
let n = drho_dmu.shape()[0];
let mut dn_dmu = DMatrix::zeros(n, n);
dn_dmu
.row_iter_mut()
.column_iter_mut()
.zip(drho_dmu.outer_iter())
.for_each(|(mut dn, drho)| dn.add_assign(&self.integrate_reduced_segments(&drho)));
Ok(DnDmu::from_reduced(dn_dmu))
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