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Impl activity coefficient #50

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prehner merged 8 commits into from
Apr 6, 2022
Merged

Impl activity coefficient #50

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07fc8b2
Add loss function to estimator, and Antoine equation for vapor pressu…
g-bauer Feb 25, 2022
23a21ff
Fixed due to renaming
g-bauer Mar 14, 2022
2860d16
resolve merge conflict
g-bauer Mar 22, 2022
7a1bad4
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer Apr 5, 2022
c885b31
Merge branch 'main' of github.com:feos-org/feos-core
g-bauer Apr 6, 2022
baae0eb
Move python equation of states and modules to build_wheel
g-bauer Mar 14, 2022
aa42396
Add activity coefficient
g-bauer Mar 18, 2022
0f8ae02
Added functions to python interface
g-bauer Mar 18, 2022
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Add activity coefficient
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@g-bauer
g-bauer committed Apr 6, 2022
commit aa423960876faecbdbaf6cee40fc261f4834673a
26 changes: 25 additions & 1 deletion src/state/properties.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -2,11 +2,12 @@ use super::{Derivative::*, PartialDerivative, State};
use crate::equation_of_state::{EntropyScaling, EquationOfState, MolarWeight};
use crate::errors::EosResult;
use crate::EosUnit;
use ndarray::{Array1, Array2};
use ndarray::{arr1, Array1, Array2};
use num_dual::DualNum;
use quantity::{QuantityArray, QuantityArray1, QuantityArray2, QuantityScalar};
use std::iter::FromIterator;
use std::ops::{Add, Sub};
use std::rc::Rc;

#[derive(Clone, Copy)]
pub(crate) enum Evaluate {
Expand Down Expand Up @@ -300,6 +301,24 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
.unwrap()
}

/// Logarithm of the fugacity coefficient of all components treated as pure substance at mixture temperature and pressure.
pub fn ln_phi_pure(&self) -> EosResult<Array1<f64>> {
let pressure = self.pressure(Contributions::Total);
(0..self.eos.components())
.map(|i| {
let eos = Rc::new(self.eos.subset(&[i]));
let state = Self::new_npt(
&eos,
self.temperature,
pressure,
&(arr1(&[1.0]) * U::reference_moles()),
crate::DensityInitialization::Liquid,
)?;
state.ln_phi()[0]
})
.collect()
}

/// Partial derivative of the logarithm of the fugacity coefficient w.r.t. temperature: $\left(\frac{\partial\ln\varphi_i}{\partial T}\right)_{p,N_i}$
pub fn dln_phi_dt(&self) -> QuantityArray1<U> {
let func = |s: &Self, evaluate: Evaluate| {
Expand Down Expand Up @@ -471,6 +490,11 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
.unwrap()
}

/// Activity coefficient $\ln \gamma_i = \ln \varphi_i(T, p, \mathbf{N}) - \ln \varphi_i(T, p)$
pub fn ln_symmetric_activity_coefficient(&self) -> Array1<f64> {
self.ln_phi() - self.ln_phi_pure()
}

/// Helmholtz energy $A$ evaluated for each contribution of the equation of state.
pub fn helmholtz_energy_contributions(&self) -> Vec<(String, QuantityScalar<U>)> {
let new_state = self.derive0();
Expand Down