diff --git a/src/phase_equilibria/vle_pure.rs b/src/phase_equilibria/vle_pure.rs index 5624df8..ec886a3 100644 --- a/src/phase_equilibria/vle_pure.rs +++ b/src/phase_equilibria/vle_pure.rs @@ -260,7 +260,7 @@ impl PhaseEquilibrium { 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() @@ -427,7 +427,8 @@ impl PhaseEquilibrium { (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() } diff --git a/src/state/properties.rs b/src/state/properties.rs index cc9dd19..1da2814 100644 --- a/src/state/properties.rs +++ b/src/state/properties.rs @@ -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, } @@ -144,14 +144,14 @@ impl State { 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, @@ -293,7 +293,8 @@ impl State { /// 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 { - (self.chemical_potential(Contributions::ResidualP) / (U::gas_constant() * self.temperature)) + (self.chemical_potential(Contributions::ResidualNpt) + / (U::gas_constant() * self.temperature)) .into_value() .unwrap() } @@ -305,18 +306,18 @@ impl State { - 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 { - 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 { 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)); @@ -620,7 +621,7 @@ impl> State { /// Return the viscosity via entropy scaling. pub fn viscosity(&self) -> EosResult> { let s = self - .molar_entropy(Contributions::Residual) + .molar_entropy(Contributions::ResidualNvt) .to_reduced(U::reference_molar_entropy())?; Ok(self .eos @@ -634,7 +635,7 @@ impl> State { /// that is used for entropy scaling. pub fn ln_viscosity_reduced(&self) -> EosResult { let s = self - .molar_entropy(Contributions::Residual) + .molar_entropy(Contributions::ResidualNvt) .to_reduced(U::reference_molar_entropy())?; self.eos.viscosity_correlation(s, &self.molefracs) } @@ -648,7 +649,7 @@ impl> State { /// Return the diffusion via entropy scaling. pub fn diffusion(&self) -> EosResult> { let s = self - .molar_entropy(Contributions::Residual) + .molar_entropy(Contributions::ResidualNvt) .to_reduced(U::reference_molar_entropy())?; Ok(self .eos @@ -662,7 +663,7 @@ impl> State { /// that is used for entropy scaling. pub fn ln_diffusion_reduced(&self) -> EosResult { let s = self - .molar_entropy(Contributions::Residual) + .molar_entropy(Contributions::ResidualNvt) .to_reduced(U::reference_molar_entropy())?; self.eos.diffusion_correlation(s, &self.molefracs) } @@ -676,7 +677,7 @@ impl> State { /// Return the thermal conductivity via entropy scaling. pub fn thermal_conductivity(&self) -> EosResult> { let s = self - .molar_entropy(Contributions::Residual) + .molar_entropy(Contributions::ResidualNvt) .to_reduced(U::reference_molar_entropy())?; Ok(self .eos @@ -693,7 +694,7 @@ impl> State { /// that is used for entropy scaling. pub fn ln_thermal_conductivity_reduced(&self) -> EosResult { 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)