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Implement SAFT-VR Mie equation of state #237

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Merged
g-bauer merged 23 commits into from
Apr 18, 2024
Merged

Implement SAFT-VR Mie equation of state #237

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fe403db
PC SAFT done. Checking benches
g-bauer Feb 12, 2024
e98410a
Changes according to review, added SAFTVRQMie
g-bauer Feb 15, 2024
9b57213
adjust dft
prehner Feb 16, 2024
273f245
Python fixes
prehner Feb 16, 2024
30236ed
Add uvtheory to Cargo feature
g-bauer Feb 19, 2024
2805020
Started impl of SAFT VR Mie
g-bauer Feb 23, 2024
5539f0e
Working dispersion and chain. Association needs evaluation.
g-bauer Mar 7, 2024
9c3da57
Cleanup, removal of old files
g-bauer Mar 8, 2024
61c145a
Improved diameter calculation
g-bauer Mar 9, 2024
0828d67
Finished impl. Added test cases.
g-bauer Apr 11, 2024
3c71bba
Silence warning of unused method
g-bauer Apr 11, 2024
7fd1fcf
Fixed bug from rebasing
g-bauer Apr 12, 2024
ab5b87a
Fixed benchmark
g-bauer Apr 12, 2024
9a22b5b
Updated Readme
g-bauer Apr 12, 2024
317c48e
Updated changelog
g-bauer Apr 12, 2024
7f6fff7
Added parameters of Lafitte et al 2013, readme and bib file
g-bauer Apr 12, 2024
658aec4
Fixed integration test
g-bauer Apr 12, 2024
d5aec3d
Added example notebook with validation of implementation
g-bauer Apr 12, 2024
b8be814
Added docs
g-bauer Apr 12, 2024
681b341
Changed visibility in core and dft. Fixed bug in benches.
g-bauer Apr 15, 2024
47a0c37
Added section for association term in documentation
g-bauer Apr 15, 2024
bb2fe9f
Added more examples to notebook
g-bauer Apr 15, 2024
d8c0333
removed unused method from hard sphere module, added tests to CI, mov…
g-bauer Apr 17, 2024
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Finished impl. Added test cases.
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@g-bauer
g-bauer committed Apr 12, 2024
commit 0828d679144b5246b0aba3b9a116c2785085696b
35 changes: 17 additions & 18 deletions src/hard_sphere/mod.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -119,31 +119,29 @@ impl<P> HardSphere<P> {
}

impl<P: HardSphereProperties> HardSphere<P> {
/// Returns the Helmholtz energy, packing fractions, and temperature dependent diameters without redundant calculations.
#[inline]
pub fn helmholtz_energy_and_properties<D: DualNum<f64> + Copy>(
&self,
state: &StateHD<D>,
) -> (D, [D; 4], Array1<D>) {
let p = &self.parameters;
let temperature = state.temperature;

// diameter
let diameter = p.hs_diameter(temperature);
let diameter = p.hs_diameter(state.temperature);

// zeta
let component_index = p.component_index();
let geometry_coefficients = p.geometry_coefficients(temperature);
let geometry_coefficients = p.geometry_coefficients(state.temperature);
let mut zeta = [D::zero(); 4];
for i in 0..diameter.len() {
for (z, &k) in zeta.iter_mut().zip([0, 1, 2, 3].iter()) {
*z += state.partial_density[component_index[i]]
*z += state.molefracs[component_index[i]]
* diameter[i].powi(k)
* (geometry_coefficients[k as usize][i] * FRAC_PI_6);
}
}

let frac_1mz3 = -(zeta[3] - 1.0).recip();
// todo: cover case of density = 0.
let zeta_23 = zeta[2] / zeta[3];
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let density = state.partial_density.sum();
zeta.iter_mut().for_each(|z| *z *= density);
let frac_1mz3 = -(zeta[3] - 1.0).recip();
let a = state.volume / std::f64::consts::FRAC_PI_6
* (zeta[1] * zeta[2] * frac_1mz3 * 3.0
+ zeta[2].powi(2) * frac_1mz3.powi(2) * zeta_23
Expand All @@ -153,14 +151,15 @@ impl<P: HardSphereProperties> HardSphere<P> {

#[inline]
pub fn helmholtz_energy<D: DualNum<f64> + Copy>(&self, state: &StateHD<D>) -> D {
let p = &self.parameters;
let zeta = p.zeta(state.temperature, &state.partial_density, [0, 1, 2, 3]);
let frac_1mz3 = -(zeta[3] - 1.0).recip();
let zeta_23 = p.zeta_23(state.temperature, &state.molefracs);
state.volume * 6.0 / std::f64::consts::PI
* (zeta[1] * zeta[2] * frac_1mz3 * 3.0
+ zeta[2].powi(2) * frac_1mz3.powi(2) * zeta_23
+ (zeta[2] * zeta_23.powi(2) - zeta[0]) * (zeta[3] * (-1.0)).ln_1p())
self.helmholtz_energy_and_properties(state).0
// let p = &self.parameters;
// let zeta = p.zeta(state.temperature, &state.partial_density, [0, 1, 2, 3]);
// let frac_1mz3 = -(zeta[3] - 1.0).recip();
// let zeta_23 = p.zeta_23(state.temperature, &state.molefracs);
// state.volume * 6.0 / std::f64::consts::PI
// * (zeta[1] * zeta[2] * frac_1mz3 * 3.0
// + zeta[2].powi(2) * frac_1mz3.powi(2) * zeta_23
// + (zeta[2] * zeta_23.powi(2) - zeta[0]) * (zeta[3] * (-1.0)).ln_1p())
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Outdated
}
}

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18 changes: 18 additions & 0 deletions src/python/eos.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -104,6 +104,24 @@ impl PyEquationOfState {
Self(Arc::new(EquationOfState::new(ideal_gas, residual)))
}

/// SAFT-VR Mie equation of state.
///
/// Parameters
/// ----------
/// parameters : SaftVRMieParameters
/// The parameters of the PC-SAFT equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// max_iter_cross_assoc : unsigned integer, optional
/// Maximum number of iterations for cross association. Defaults to 50.
/// tol_cross_assoc : float
/// Tolerance for convergence of cross association. Defaults to 1e-10.
///
/// Returns
/// -------
/// EquationOfState
/// The SAFT-VR Mie equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "saftvrmie")]
#[staticmethod]
#[pyo3(
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