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Copy pathmod.rs
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153 lines (134 loc) · 4.81 KB
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use super::PcSaftParameters;
use crate::association::Association;
use crate::hard_sphere::{FMTContribution, FMTVersion};
use crate::pcsaft::eos::PcSaftOptions;
use feos_core::parameter::Parameter;
use feos_core::{Components, MolarWeight};
use feos_dft::adsorption::FluidParameters;
use feos_dft::solvation::PairPotential;
use feos_dft::{FunctionalContribution, HelmholtzEnergyFunctional, MoleculeShape, DFT};
use ndarray::{Array1, Array2};
use num_traits::One;
use quantity::si::*;
use std::f64::consts::FRAC_PI_6;
use std::sync::Arc;
mod dispersion;
mod hard_chain;
mod polar;
mod pure_saft_functional;
use dispersion::AttractiveFunctional;
use hard_chain::ChainFunctional;
use pure_saft_functional::*;
/// PC-SAFT Helmholtz energy functional.
pub struct PcSaftFunctional {
pub parameters: Arc<PcSaftParameters>,
fmt_version: FMTVersion,
options: PcSaftOptions,
contributions: Vec<Box<dyn FunctionalContribution>>,
}
impl PcSaftFunctional {
pub fn new(parameters: Arc<PcSaftParameters>) -> DFT<Self> {
Self::with_options(parameters, FMTVersion::WhiteBear, PcSaftOptions::default())
}
pub fn new_full(parameters: Arc<PcSaftParameters>, fmt_version: FMTVersion) -> DFT<Self> {
Self::with_options(parameters, fmt_version, PcSaftOptions::default())
}
pub fn with_options(
parameters: Arc<PcSaftParameters>,
fmt_version: FMTVersion,
saft_options: PcSaftOptions,
) -> DFT<Self> {
let mut contributions: Vec<Box<dyn FunctionalContribution>> = Vec::with_capacity(4);
if matches!(
fmt_version,
FMTVersion::WhiteBear | FMTVersion::AntiSymWhiteBear
) && parameters.m.len() == 1
{
let fmt_assoc = PureFMTAssocFunctional::new(parameters.clone(), fmt_version);
contributions.push(Box::new(fmt_assoc));
if parameters.m.iter().any(|&mi| mi > 1.0) {
let chain = PureChainFunctional::new(parameters.clone());
contributions.push(Box::new(chain));
}
let att = PureAttFunctional::new(parameters.clone());
contributions.push(Box::new(att));
} else {
// Hard sphere contribution
let hs = FMTContribution::new(¶meters, fmt_version);
contributions.push(Box::new(hs));
// Hard chains
if parameters.m.iter().any(|&mi| !mi.is_one()) {
let chain = ChainFunctional::new(parameters.clone());
contributions.push(Box::new(chain));
}
// Dispersion
let att = AttractiveFunctional::new(parameters.clone());
contributions.push(Box::new(att));
// Association
if !parameters.association.is_empty() {
let assoc = Association::new(
¶meters,
¶meters.association,
saft_options.max_iter_cross_assoc,
saft_options.tol_cross_assoc,
);
contributions.push(Box::new(assoc));
}
}
DFT(Self {
parameters,
fmt_version,
options: saft_options,
contributions,
})
}
}
impl Components for PcSaftFunctional {
fn components(&self) -> usize {
self.parameters.pure_records.len()
}
fn subset(&self, component_list: &[usize]) -> Self {
Self::with_options(
Arc::new(self.parameters.subset(component_list)),
self.fmt_version,
self.options,
)
.0
}
}
impl HelmholtzEnergyFunctional for PcSaftFunctional {
fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
self.options.max_eta * moles.sum()
/ (FRAC_PI_6 * &self.parameters.m * self.parameters.sigma.mapv(|v| v.powi(3)) * moles)
.sum()
}
fn contributions(&self) -> &[Box<dyn FunctionalContribution>] {
&self.contributions
}
fn molecule_shape(&self) -> MoleculeShape {
MoleculeShape::NonSpherical(&self.parameters.m)
}
}
impl MolarWeight for PcSaftFunctional {
fn molar_weight(&self) -> SIArray1 {
self.parameters.molarweight.clone() * GRAM / MOL
}
}
impl FluidParameters for PcSaftFunctional {
fn epsilon_k_ff(&self) -> Array1<f64> {
self.parameters.epsilon_k.clone()
}
fn sigma_ff(&self) -> &Array1<f64> {
&self.parameters.sigma
}
}
impl PairPotential for PcSaftFunctional {
fn pair_potential(&self, i: usize, r: &Array1<f64>, _: f64) -> Array2<f64> {
let sigma_ij = &self.parameters.sigma_ij;
let eps_ij_4 = 4.0 * &self.parameters.epsilon_k_ij;
Array2::from_shape_fn((self.parameters.m.len(), r.len()), |(j, k)| {
let att = (sigma_ij[[i, j]] / r[k]).powi(6);
eps_ij_4[[i, j]] * att * (att - 1.0)
})
}
}