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Merged
prehner merged 2 commits into from
May 30, 2023
Merged

Revive phi in hetero gc PC-SAFT #157

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5f60be7
Revive phi in hetero gc PC-SAFT
prehner Apr 14, 2023
1f69616
add changelog entry
prehner May 30, 2023
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Revive phi in hetero gc PC-SAFT
  • Loading branch information
@prehner
prehner committed Apr 14, 2023
commit 5f60be7853c9f6037e89c78f98c8f868ae38fcf9
18 changes: 17 additions & 1 deletion src/gc_pcsaft/eos/parameter.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -19,18 +19,21 @@ pub struct GcPcSaftChemicalRecord {
pub identifier: Identifier,
pub segments: HashMap<String, f64>,
pub bonds: HashMap<[String; 2], f64>,
phi: f64,
}

impl GcPcSaftChemicalRecord {
pub fn new(
identifier: Identifier,
segments: HashMap<String, f64>,
bonds: HashMap<[String; 2], f64>,
phi: f64,
) -> Self {
Self {
identifier,
segments,
bonds,
phi,
}
}
}
Expand All @@ -53,11 +56,13 @@ impl From<ChemicalRecord> for GcPcSaftChemicalRecord {
chemical_record.identifier.clone(),
chemical_record.segment_count(),
chemical_record.bond_count(),
1.0,
)
}
}

/// Parameter set required for the gc-PC-SAFT equation of state.
#[derive(Clone)]
pub struct GcPcSaftEosParameters {
pub molarweight: Array1<f64>,
pub component_index: Array1<usize>,
Expand Down Expand Up @@ -116,11 +121,14 @@ impl ParameterHetero for GcPcSaftEosParameters {
let mut sigma_mix = Vec::new();
let mut epsilon_k_mix = Vec::new();

let mut phi = Vec::new();

let mut joback_records = Vec::new();

for (i, chemical_record) in chemical_records.iter().cloned().enumerate() {
let mut segment_indices = IndexMap::with_capacity(segment_records.len());
let segment_map = chemical_record.segment_map(&segment_records)?;
phi.push(chemical_record.phi);

let mut m_i = 0.0;
let mut sigma_i = 0.0;
Expand Down Expand Up @@ -214,7 +222,7 @@ impl ParameterHetero for GcPcSaftEosParameters {
let sigma_ij =
Array2::from_shape_fn([sigma.len(); 2], |(i, j)| 0.5 * (sigma[i] + sigma[j]));
let epsilon_k_ij = Array2::from_shape_fn([epsilon_k.len(); 2], |(i, j)| {
(epsilon_k[i] * epsilon_k[j]).sqrt()
(epsilon_k[i] * phi[component_index[i]] * epsilon_k[j] * phi[component_index[j]]).sqrt()
}) * (1.0 - &k_ij);

// Combining rules polar
Expand Down Expand Up @@ -271,6 +279,14 @@ impl ParameterHetero for GcPcSaftEosParameters {
}
}

impl GcPcSaftEosParameters {
pub fn phi(self, phi: &[f64]) -> Result<Self, ParameterError> {
let mut cr = self.chemical_records;
cr.iter_mut().zip(phi.iter()).for_each(|(c, &p)| c.phi = p);
Self::from_segments(cr, self.segment_records, self.binary_segment_records)
}
}

impl HardSphereProperties for GcPcSaftEosParameters {
fn monomer_shape<N: DualNum<f64>>(&self, _: N) -> MonomerShape<N> {
let m = self.m.mapv(N::from);
Expand Down
4 changes: 4 additions & 0 deletions src/gc_pcsaft/python/mod.rs
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Expand Up @@ -95,6 +95,10 @@ impl_parameter_from_segments!(GcPcSaftEosParameters, PyGcPcSaftEosParameters);

#[pymethods]
impl PyGcPcSaftEosParameters {
fn phi(&self, phi: Vec<f64>) -> PyResult<Self> {
Ok(Self(Arc::new((*self.0).clone().phi(&phi)?)))
}

fn _repr_markdown_(&self) -> String {
self.0.to_markdown()
}
Expand Down