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Copy pathdispersion.rs
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126 lines (114 loc) · 3.56 KB
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use crate::hard_sphere::HardSphereProperties;
use crate::pets::parameters::PetsParameters;
use feos_core::{HelmholtzEnergyDual, StateHD};
use num_dual::DualNum;
use std::f64::consts::{FRAC_PI_3, PI};
use std::fmt;
use std::sync::Arc;
pub const A: [f64; 7] = [
0.690603404,
1.189317012,
1.265604153,
-24.34554201,
93.67300357,
-157.8773415,
96.93736697,
];
pub const B: [f64; 7] = [
0.664852128,
2.10733079,
-9.597951213,
-17.37871193,
30.17506222,
209.3942909,
-353.2743581,
];
#[derive(Debug, Clone)]
pub struct Dispersion {
pub parameters: Arc<PetsParameters>,
}
impl<D: DualNum<f64> + Copy> HelmholtzEnergyDual<D> for Dispersion {
fn helmholtz_energy(&self, state: &StateHD<D>) -> D {
// auxiliary variables
let n = self.parameters.sigma.len();
let p = &self.parameters;
let rho = &state.partial_density;
// temperature dependent segment radius
let r = p.hs_diameter(state.temperature) * 0.5;
// packing fraction
let eta = (rho * &r * &r * &r).sum() * 4.0 * FRAC_PI_3;
// mixture densities, crosswise interactions of all segments on all chains
let mut rho1mix = D::zero();
let mut rho2mix = D::zero();
for i in 0..n {
for j in 0..n {
let eps_ij = state.temperature.recip() * p.epsilon_k_ij[(i, j)];
let sigma_ij = p.sigma_ij[[i, j]].powi(3);
rho1mix += rho[i] * rho[j] * eps_ij * sigma_ij;
rho2mix += rho[i] * rho[j] * eps_ij * eps_ij * sigma_ij;
}
}
// I1, I2 and C1
let mut i1 = D::zero();
let mut i2 = D::zero();
let mut eta_i = D::one();
for i in 0..=6 {
i1 += eta_i * A[i];
i2 += eta_i * B[i];
eta_i *= eta;
}
let c1 = ((eta * 8.0 - eta.powi(2) * 2.0) / (eta - 1.0).powi(4) + 1.0).recip();
// Helmholtz energy
(-rho1mix * i1 * 2.0 - rho2mix * c1 * i2) * PI * state.volume
}
}
impl fmt::Display for Dispersion {
fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
write!(f, "Dispersion")
}
}
#[cfg(test)]
mod tests {
use super::*;
use crate::pets::parameters::utils::{
argon_krypton_parameters, argon_parameters, krypton_parameters,
};
use approx::assert_relative_eq;
use ndarray::arr1;
// #[test]
// fn helmholtz_energy() {
// let disp = Dispersion {
// parameters: argon_parameters(),
// };
// let t = 250.0;
// let v = 1000.0;
// let n = 1.0;
// let s = StateHD::new(t, v, arr1(&[n]));
// let a_rust = disp.helmholtz_energy(&s);
// assert_relative_eq!(a_rust, -1.0622531100351962, epsilon = 1e-10);
// }
#[test]
fn mix() {
let c1 = Dispersion {
parameters: argon_parameters(),
};
let c2 = Dispersion {
parameters: krypton_parameters(),
};
let c12 = Dispersion {
parameters: argon_krypton_parameters(),
};
let t = 250.0;
let v = 2.5e28;
let n = 1.0;
let s = StateHD::new(t, v, arr1(&[n]));
let a1 = c1.helmholtz_energy(&s);
let a2 = c2.helmholtz_energy(&s);
let s1m = StateHD::new(t, v, arr1(&[n, 0.0]));
let a1m = c12.helmholtz_energy(&s1m);
let s2m = StateHD::new(t, v, arr1(&[0.0, n]));
let a2m = c12.helmholtz_energy(&s2m);
assert_relative_eq!(a1, a1m, epsilon = 1e-14);
assert_relative_eq!(a2, a2m, epsilon = 1e-14);
}
}