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Rename Residual and ResidualP #43

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prehner merged 1 commit into from
Mar 10, 2022
Merged

Rename Residual and ResidualP #43

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5 changes: 3 additions & 2 deletions src/phase_equilibria/vle_pure.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -260,7 +260,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
let density = 0.75 * eos.max_density(None)?;
let liquid = State::new_nvt(eos, temperature, U::reference_moles() / density, &m)?;
let z = liquid.compressibility(Contributions::Total);
let mu = liquid.chemical_potential(Contributions::Residual);
let mu = liquid.chemical_potential(Contributions::ResidualNvt);
let p = temperature
* density
* U::gas_constant()
Expand Down Expand Up @@ -427,7 +427,8 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
(0..eos.components())
.map(|i| {
let pure_eos = Rc::new(eos.subset(&[i]));
PhaseEquilibrium::pure_t(&pure_eos, temperature, None, SolverOptions::default()).ok()
PhaseEquilibrium::pure_t(&pure_eos, temperature, None, SolverOptions::default())
.ok()
})
.collect()
}
Expand Down
29 changes: 15 additions & 14 deletions src/state/properties.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -22,9 +22,9 @@ pub enum Contributions {
/// Only compute the ideal gas contribution
IdealGas,
/// Only compute the difference between the total and the ideal gas contribution
Residual,
ResidualNvt,
/// Compute the differnce between the total and the ideal gas contribution for a (N,p,T) reference state
ResidualP,
ResidualNpt,
/// Compute ideal gas and residual contributions
Total,
}
Expand Down Expand Up @@ -144,14 +144,14 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
match contributions {
Contributions::IdealGas => f(self, Evaluate::IdealGas),
Contributions::Total => f(self, Evaluate::Total),
Contributions::Residual => {
Contributions::ResidualNvt => {
if additive {
f(self, Evaluate::Residual)
} else {
f(self, Evaluate::Total) - f(self, Evaluate::IdealGas)
}
}
Contributions::ResidualP => {
Contributions::ResidualNpt => {
let p = self.pressure_(Evaluate::Total);
let state_p = Self::new_nvt(
&self.eos,
Expand Down Expand Up @@ -293,7 +293,8 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {

/// Logarithm of the fugacity coefficient: $\ln\varphi_i=\beta\mu_i^\mathrm{res}\left(T,p,\lbrace N_i\rbrace\right)$
pub fn ln_phi(&self) -> Array1<f64> {
(self.chemical_potential(Contributions::ResidualP) / (U::gas_constant() * self.temperature))
(self.chemical_potential(Contributions::ResidualNpt)
/ (U::gas_constant() * self.temperature))
.into_value()
.unwrap()
}
Expand All @@ -305,18 +306,18 @@ impl<U: EosUnit, E: EquationOfState> State<U, E> {
- s.chemical_potential_(evaluate) / self.temperature)
/ (U::gas_constant() * self.temperature)
};
self.evaluate_property(func, Contributions::ResidualP, false)
self.evaluate_property(func, Contributions::ResidualNpt, false)
}

/// Partial derivative of the logarithm of the fugacity coefficient w.r.t. pressure: $\left(\frac{\partial\ln\varphi_i}{\partial p}\right)_{T,N_i}$
pub fn dln_phi_dp(&self) -> QuantityArray1<U> {
self.molar_volume(Contributions::ResidualP) / (U::gas_constant() * self.temperature)
self.molar_volume(Contributions::ResidualNpt) / (U::gas_constant() * self.temperature)
}

/// Partial derivative of the logarithm of the fugacity coefficient w.r.t. moles: $\left(\frac{\partial\ln\varphi_i}{\partial N_j}\right)_{T,p,N_k}$
pub fn dln_phi_dnj(&self) -> QuantityArray2<U> {
let n = self.eos.components();
let dmu_dni = self.dmu_dni(Contributions::Residual);
let dmu_dni = self.dmu_dni(Contributions::ResidualNvt);
let dp_dni = self.dp_dni(Contributions::Total);
let dp_dv = self.dp_dv(Contributions::Total);
let dp_dn_2 = QuantityArray::from_shape_fn((n, n), |(i, j)| dp_dni.get(i) * dp_dni.get(j));
Expand Down Expand Up @@ -620,7 +621,7 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {
/// Return the viscosity via entropy scaling.
pub fn viscosity(&self) -> EosResult<QuantityScalar<U>> {
let s = self
.molar_entropy(Contributions::Residual)
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(U::reference_molar_entropy())?;
Ok(self
.eos
Expand All @@ -634,7 +635,7 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {
/// that is used for entropy scaling.
pub fn ln_viscosity_reduced(&self) -> EosResult<f64> {
let s = self
.molar_entropy(Contributions::Residual)
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(U::reference_molar_entropy())?;
self.eos.viscosity_correlation(s, &self.molefracs)
}
Expand All @@ -648,7 +649,7 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {
/// Return the diffusion via entropy scaling.
pub fn diffusion(&self) -> EosResult<QuantityScalar<U>> {
let s = self
.molar_entropy(Contributions::Residual)
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(U::reference_molar_entropy())?;
Ok(self
.eos
Expand All @@ -662,7 +663,7 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {
/// that is used for entropy scaling.
pub fn ln_diffusion_reduced(&self) -> EosResult<f64> {
let s = self
.molar_entropy(Contributions::Residual)
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(U::reference_molar_entropy())?;
self.eos.diffusion_correlation(s, &self.molefracs)
}
Expand All @@ -676,7 +677,7 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {
/// Return the thermal conductivity via entropy scaling.
pub fn thermal_conductivity(&self) -> EosResult<QuantityScalar<U>> {
let s = self
.molar_entropy(Contributions::Residual)
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(U::reference_molar_entropy())?;
Ok(self
.eos
Expand All @@ -693,7 +694,7 @@ impl<U: EosUnit, E: EquationOfState + EntropyScaling<U>> State<U, E> {
/// that is used for entropy scaling.
pub fn ln_thermal_conductivity_reduced(&self) -> EosResult<f64> {
let s = self
.molar_entropy(Contributions::Residual)
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(U::reference_molar_entropy())?;
self.eos
.thermal_conductivity_correlation(s, &self.molefracs)
Expand Down