From 547dac18b8740970907c4b48b3a282a200781a0d Mon Sep 17 00:00:00 2001 From: Gernot Bauer Date: Wed, 12 Nov 2025 14:56:37 +0100 Subject: [PATCH 1/2] Corresponding states for quantum fluids w uv theory --- crates/feos/Cargo.toml | 2 + crates/feos/src/lib.rs | 3 + crates/feos/src/uvcs/corresponding_states.rs | 324 ++++++++++++ .../src/uvcs/eos/attractive_perturbation.rs | 474 ++++++++++++++++++ crates/feos/src/uvcs/eos/hard_sphere.rs | 324 ++++++++++++ crates/feos/src/uvcs/eos/mod.rs | 187 +++++++ .../src/uvcs/eos/reference_perturbation.rs | 96 ++++ crates/feos/src/uvcs/mod.rs | 72 +++ crates/feos/src/uvcs/parameters.rs | 343 +++++++++++++ crates/feos/src/uvcs/python.rs | 230 +++++++++ examples/uvcs/example.ipynb | 149 ++++++ py-feos/Cargo.toml | 2 + py-feos/src/eos/mod.rs | 3 +- py-feos/src/eos/uvcs.rs | 36 ++ py-feos/src/residual.rs | 4 + 15 files changed, 2248 insertions(+), 1 deletion(-) create mode 100644 crates/feos/src/uvcs/corresponding_states.rs create mode 100644 crates/feos/src/uvcs/eos/attractive_perturbation.rs create mode 100644 crates/feos/src/uvcs/eos/hard_sphere.rs create mode 100644 crates/feos/src/uvcs/eos/mod.rs create mode 100644 crates/feos/src/uvcs/eos/reference_perturbation.rs create mode 100644 crates/feos/src/uvcs/mod.rs create mode 100644 crates/feos/src/uvcs/parameters.rs create mode 100644 crates/feos/src/uvcs/python.rs create mode 100644 examples/uvcs/example.ipynb create mode 100644 py-feos/src/eos/uvcs.rs diff --git a/crates/feos/Cargo.toml b/crates/feos/Cargo.toml index 39657866a..b53d0c85e 100644 --- a/crates/feos/Cargo.toml +++ b/crates/feos/Cargo.toml @@ -42,6 +42,7 @@ pcsaft = ["association"] epcsaft = ["association"] gc_pcsaft = ["association"] uvtheory = [] +uvcs = [] pets = [] saftvrqmie = [] saftvrmie = ["association"] @@ -53,6 +54,7 @@ all_models = [ "epcsaft", "gc_pcsaft", "uvtheory", + "uvcs", "pets", "saftvrqmie", "saftvrmie", diff --git a/crates/feos/src/lib.rs b/crates/feos/src/lib.rs index eab5ae128..439843545 100644 --- a/crates/feos/src/lib.rs +++ b/crates/feos/src/lib.rs @@ -58,6 +58,9 @@ pub mod saftvrmie; pub mod saftvrqmie; #[cfg(feature = "uvtheory")] pub mod uvtheory; +#[cfg(feature = "uvcs")] +pub mod uvcs; + pub mod ideal_gas; diff --git a/crates/feos/src/uvcs/corresponding_states.rs b/crates/feos/src/uvcs/corresponding_states.rs new file mode 100644 index 000000000..6ca01bdf4 --- /dev/null +++ b/crates/feos/src/uvcs/corresponding_states.rs @@ -0,0 +1,324 @@ +use std::{collections::HashMap, f64::consts::TAU}; + +use super::parameters::{QuantumCorrection, UVCSPars}; +use itertools::izip; +use nalgebra::{DMatrix, DVector}; +use num_dual::DualNum; +use quantity::{GRAM, KILOGRAM, MOL, NAV}; + +const C: [[f64; 3]; 5] = [ + [-1.0577620680e+02, 2.7130516920e+01, -7.9885048560E-02], + [-2.2875719760e+03, 5.1995559760e+02, 8.2111050000E-01], + [1.7306319200e+03, -1.7476174200e+02, 3.2561549200e+01], + [-9.0993639000e+01, 2.2823545260e+01, -2.8168749280e-02], + [-1.4764571200e+03, 4.3447760860e+02, -1.1267359060e+01], +]; + +/// Parameters for effective sigma +const CS: [f64; 9] = [ + 31.60144413, + 2.09612861, + 0.20116118, + 50.80286701, + -4.28014515, + 0.20063555, + 25.11333946, + 1.35310377, + 0.20250069, +]; + +const CE: [f64; 9] = [ + 10.60837315, + 1.58987996, + 0.19807347, + 17.92633472, + -19.76493004, + 3.91514157, + 7.17199935, + 6.45489122, + 0.18773935, +]; + +/// Parameters according to corresponding states principle +#[derive(Debug)] +pub struct CorrespondingParameters { + pub ncomponents: usize, + pub rep: DVector, + pub att: DVector, + pub sigma: DVector, + pub epsilon_k: DVector, + pub rep_ij: DMatrix, + pub att_ij: DMatrix, + pub sigma_ij: DMatrix, + pub eps_k_ij: DMatrix, +} + +impl + Copy> CorrespondingParameters { + pub fn new(parameters: &UVCSPars, temperature: D) -> Self { + let p = ¶meters; + let n = p.ncomponents; + let mut molarweight = DVector::zeros(n); + let mut rep = DVector::zeros(n); + let mut att = DVector::zeros(n); + let mut sigma = DVector::zeros(n); + let mut epsilon_k = DVector::zeros(n); + let mut mass = DVector::zeros(n); + + let to_mass_per_molecule = (GRAM / MOL / NAV / KILOGRAM).into_value(); + for i in 0..n { + match p.quantum_correction[i] { + None => { + rep[i] = D::one() * p.rep[i]; + att[i] = D::one() * p.att[i]; + sigma[i] = D::one() * p.sigma[i]; + epsilon_k[i] = D::one() * p.epsilon_k[i]; + } + Some(QuantumCorrection::FeynmanHibbs1 { + c_sigma, + c_epsilon_k, + c_rep: c_lr, + }) => { + assert_eq!(p.att[i], 6.0); + mass[i] = p.molarweight[i] * to_mass_per_molecule; + let d_s2 = temperature.recip() / mass[i] * D_QM_PREFACTOR / p.sigma[i].powi(2); + // let [s, e, d_s2] = fh.effective_parameters(temperature, mass[i]); + let s = effective_sigma(d_s2, p.rep[i], c_sigma.as_ref()); + let e = effective_epsilon_k(d_s2, p.rep[i], c_epsilon_k.as_ref()); + let m = effective_repulsive_exponent_ratio(d_s2, p.rep[i], c_lr.as_ref()); + rep[i] = m * p.rep[i]; + att[i] = D::one() * p.att[i]; + sigma[i] = s * p.sigma[i]; + epsilon_k[i] = e * p.epsilon_k[i]; + } + } + molarweight[i] = p.molarweight[i]; + } + + let mut rep_ij = DMatrix::zeros(n, n); + let mut att_ij = DMatrix::zeros(n, n); + let mut sigma_ij = DMatrix::zeros(n, n); + let mut eps_k_ij = DMatrix::zeros(n, n); + for i in 0..n { + rep_ij[(i, i)] = rep[i]; + att_ij[(i, i)] = att[i]; + sigma_ij[(i, i)] = sigma[i]; + eps_k_ij[(i, i)] = epsilon_k[i]; + for j in i + 1..n { + rep_ij[(i, j)] = (rep[i] * rep[j]).sqrt(); + rep_ij[(j, i)] = rep_ij[(i, j)]; + att_ij[(i, j)] = (att[i] * att[j]).sqrt(); + att_ij[(j, i)] = att_ij[(i, j)]; + sigma_ij[(i, j)] = (sigma[i] + sigma[j]) * 0.5 * (1.0 - p.l_ij[(i, j)]); + sigma_ij[(j, i)] = sigma_ij[(i, j)]; + eps_k_ij[(i, j)] = (epsilon_k[i] * epsilon_k[j]).sqrt() * (1.0 - p.k_ij[(i, j)]); + eps_k_ij[(j, i)] = eps_k_ij[(i, j)]; + } + } + Self { + ncomponents: n, + rep, + att, + sigma, + epsilon_k, + rep_ij, + att_ij, + sigma_ij, + eps_k_ij, + } + } +} + +/// Calculate m_eff/m given D(T)/sig^2 and m. +fn effective_repulsive_exponent_ratio + Copy>( + qd: D, + m: f64, + c: Option<&[f64; 5]>, +) -> D { + let c_scale = c.unwrap_or(&[1.0; 5]); + let mut pref = [0.0; 5]; + for (pi, ci, c_scale_i) in izip!(&mut pref, &C, c_scale) { + *pi = (ci[0] + m * (ci[1] + m * ci[2])) * c_scale_i; + } + (qd * (qd * ((qd * pref[2]) + pref[1]) + pref[0]) + 1.0) + / (qd * ((qd * pref[4]) + pref[3]) + 1.0) +} + +fn effective_sigma + Copy>(qd: D, m: f64, c: Option<&[f64; 3]>) -> D { + let c_scale = c.unwrap_or(&[1.0; 3]); + let c0 = CS[0] + m * (CS[1] + (m * CS[2])); + let c1 = CS[3] + m * (CS[4] + (m * CS[5])); + let c2 = CS[6] + m * (CS[7] + (m * CS[8])); + + (qd * (qd * c1 * c_scale[1] + c0 * c_scale[0]) + 1.0) / (qd * c2 * c_scale[2] + 1.0) +} + +fn effective_epsilon_k + Copy>(qd: D, m: f64, c: Option<&[f64; 3]>) -> D { + let c_scale = c.unwrap_or(&[1.0; 3]); + let c0 = CE[0] + m * (CE[1] + (m * CE[2])); + let c1 = CE[3] + m * (CE[4] + (m * CE[5])); + let c2 = CE[6] + m * (CE[7] + (m * CE[8])); + + (qd * (qd * c1 * c_scale[1] + c0 * c_scale[0]) + 1.0) / (qd * c2 * c_scale[2] + 1.0) +} + +const KB: f64 = 1.380649e-23; +const PLANCK: f64 = 6.62607015e-34; +const D_QM_PREFACTOR: f64 = PLANCK * PLANCK / (TAU * TAU) / 12.0 * 1e20 / KB; + +pub struct MieFeynmanHibbs1 { + pub sigma: f64, + pub epsilon_k: f64, + pub lr: f64, + pub la: f64, +} + +impl MieFeynmanHibbs1 { + pub fn u_du_d2u2 + Copy>(&self, r: D, mass: f64, temperature: D) -> [D; 3] { + let s = self.sigma; + let eps = self.epsilon_k; + let lr = self.lr; + let la = self.la; + let c = lr / (lr - la) * (lr / la).powf(la / (lr - la)); + + let q1r = lr * (lr - 1.0); + let q1a = la * (la - 1.0); + let d = temperature.recip() / mass * D_QM_PREFACTOR; + let mut u = r.powf(lr).recip() * s.powf(lr) - r.powf(la).recip() * s.powf(la); + let mut u_r = -r.powf(lr + 1.0).recip() * lr * s.powf(lr) + + r.powf(la + 1.0).recip() * la * s.powf(la); + let mut u_rr = r.powf(lr + 2.0).recip() * lr * (lr + 1.0) * s.powf(lr) + - r.powf(la + 2.0).recip() * la * (la + 1.0) * s.powf(la); + + // 1st order + u += d + * (r.powf(lr + 2.0).recip() * q1r * s.powf(lr) + - r.powf(la + 2.0).recip() * q1a * s.powf(la)); + u_r += d + * (r.powf(lr + 3.0).recip() * -q1r * (lr + 2.0) * s.powf(lr) + + r.powf(la + 3.0).recip() * q1a * (la + 2.0) * s.powf(la)); + u_rr += d + * (r.powf(lr + 4.0).recip() * q1r * (lr + 2.0) * (lr + 3.0) * s.powf(lr) + - r.powf(la + 4.0).recip() * q1a * (la + 2.0) * (la + 3.0) * s.powf(la)); + + u *= c * eps; + u_r *= c * eps; + u_rr *= c * eps; + [u, u_r, u_rr] + } + + // pub fn calc_sigma_eff_ij + Copy>( + // &self, + // i: usize, + // j: usize, + // temperature: D, + // ) -> D { + // let mut r = D::one() * self.sigma_ij[[i, j]]; + // let mut u_vec = [D::zero(), D::zero(), D::zero()]; + // for _k in 1..20 { + // u_vec = self.qmie_potential_ij(i, j, r, temperature); + // if u_vec[0].re().abs() < 1.0e-12 { + // break; + // } + // r += -u_vec[0] / u_vec[1]; + // } + // if u_vec[0].re().abs() > 1.0e-12 { + // println!("calc_sigma_eff_ij calculation failed"); + // } + // r + // } + + pub fn effective_parameters + Copy>( + &self, + temperature: D, + mass: f64, + ) -> [D; 3] { + let mut r = D::one() * self.sigma; + let mut u_vec = [D::zero(), D::zero(), D::zero()]; + + // sigma + for _k in 1..20 { + u_vec = self.u_du_d2u2(r, mass, temperature); + if u_vec[0].re().abs() < 1.0e-12 { + break; + } + r += -u_vec[0] / u_vec[1]; + } + if u_vec[0].re().abs() > 1.0e-12 { + println!("calc_sigma_eff_ij calculation failed"); + } + let sigma_eff = r; + + // epsilon + let mut r = sigma_eff; + for _k in 1..20 { + u_vec = self.u_du_d2u2(r, mass, temperature); + if u_vec[1].re().abs() < 1.0e-12 { + break; + } + r += -u_vec[1] / u_vec[2]; + } + if u_vec[1].re().abs() > 1.0e-12 { + println!("calc_epsilon_k_eff_ij calculation failed"); + } + + // d + let d = temperature.recip() / mass * D_QM_PREFACTOR; + [sigma_eff, -u_vec[0], d / self.sigma.powi(2)] + } +} + +#[cfg(test)] +mod test { + use super::*; + + #[test] + fn test_effective_parameters() { + let fh = MieFeynmanHibbs1 { + sigma: 2.7443, + epsilon_k: 5.4195, + lr: 9.0, + la: 6.0, + }; + let molarweight = 4.002601643881807; + let to_mass_per_molecule = (GRAM / MOL / NAV / KILOGRAM).into_value(); + let [sigma, eps, d] = fh.effective_parameters(20.0, molarweight * to_mass_per_molecule); + assert!((sigma - 2.92483368).abs() / 2.92483368 < 1e-5); + assert!((eps - 4.50862751).abs() / 4.50862751 < 1e-5); + assert!((d - 0.00670507).abs() / 0.00670507 < 1e-5) + } + + #[test] + fn test_effective_repulsive_exponent_ratio() { + let m = effective_repulsive_exponent_ratio(10.0, 12.0, None); + assert!(f64::abs(m - 22.18560064715075) / 22.18560064715075 < 1e-12); + + let m = effective_repulsive_exponent_ratio(1.234, 9.123, None); + assert!(f64::abs(m - 3.7406349183375567) / 3.7406349183375567 < 1e-12); + + let m = + effective_repulsive_exponent_ratio(1.234, 9.123, Some(&[1.01, 0.98, 0.99, 1.02, 2.0])); + assert!(f64::abs(m - 1.8976602346883111) / 1.8976602346883111 < 1e-12) + } + + #[test] + fn test_effective_epsilon_k() { + let e = effective_epsilon_k(1.234, 9.123, None); + dbg!(e); + assert!(f64::abs(e - 2.9592337917650835) / 2.9592337917650835 < 1e-12); + + let e = effective_epsilon_k(1.234, 9.123, Some(&[1.01, 0.98, 0.99])); + dbg!(e); + assert!(f64::abs(e - 2.94452907265039) / 2.94452907265039 < 1e-12) + } + + #[test] + fn test_effective_sigma() { + let s = effective_sigma(1.234, 9.123, None); + dbg!(s); + assert!(f64::abs(s - 1.8756435576601465) / 1.8756435576601465 < 1e-12); + + let s = effective_sigma(1.234, 9.123, Some(&[1.01, 0.98, 0.99])); + dbg!(s); + assert!(f64::abs(s - 1.8938029821536044) / 1.8938029821536044 < 1e-12) + } +} diff --git a/crates/feos/src/uvcs/eos/attractive_perturbation.rs b/crates/feos/src/uvcs/eos/attractive_perturbation.rs new file mode 100644 index 000000000..f0fae9dea --- /dev/null +++ b/crates/feos/src/uvcs/eos/attractive_perturbation.rs @@ -0,0 +1,474 @@ +use super::hard_sphere::{diameter_wca, dimensionless_diameter_q_wca}; +use crate::uvcs::{corresponding_states::CorrespondingParameters, parameters::*}; +use feos_core::StateHD; +use nalgebra::DVector; +use num_dual::DualNum; +use std::f64::consts::PI; + +const C_WCA: [[f64; 6]; 6] = [ + [ + -0.2622378162, + 0.6585817423, + 5.5318022309, + 0.6902354794, + -3.6825190645, + -1.7263213318, + ], + [ + -0.1899241690, + -0.5555205158, + 9.1361398949, + 0.7966155658, + -6.1413017045, + 4.9553415149, + ], + [ + 0.1169786415, + -0.2216804790, + -2.0470861617, + -0.3742261343, + 0.9568416381, + 10.1401796764, + ], + [ + 0.5852642702, + 2.0795520346, + 19.0711829725, + -2.3403594600, + 2.5833371420, + 432.3858674425, + ], + [ + -0.6084232211, + -7.2376034572, + 19.0412933614, + 3.2388986513, + 75.4442555789, + -588.3837110653, + ], + [ + 0.0512327656, + 6.6667943569, + 47.1109947616, + -0.5011125797, + -34.8918383146, + 189.5498636006, + ], +]; + +/// Constants for WCA u-fraction. +const CU_WCA: [f64; 3] = [1.4419, 1.1169, 16.8810]; + +/// Constants for WCA effective inverse reduced temperature. +const C2: [[f64; 2]; 3] = [ + [1.45805207053190E-03, 3.57786067657446E-02], + [1.25869266841313E-04, 1.79889086453277E-03], + [0.0, 0.0], +]; + +/// Helmholtz energy for attractive perturbation, eq. 52 +pub fn attractive_perturbation_helmholtz_energy_density + Copy>( + parameters: &CorrespondingParameters, + state: &StateHD, +) -> D { + let p = ¶meters; + let x = &state.molefracs; + let t = state.temperature; + let density = state.partial_density.sum(); + + // vdw effective one fluid properties + let (rep_x, att_x, sigma_x, weighted_sigma3_ij, epsilon_k_x, d_x) = + one_fluid_properties(p, x, t); + let t_x = state.temperature / epsilon_k_x; + let rho_x = density * sigma_x.powi(3); + let rm_x = (rep_x / att_x).powd((rep_x - att_x).recip()); + let mean_field_constant_x = mean_field_constant(rep_x, att_x, rm_x); + let q_vdw = dimensionless_diameter_q_wca(t_x, rep_x, att_x); + let i_wca = + correlation_integral_wca(rho_x, mean_field_constant_x, rep_x, att_x, d_x, q_vdw, rm_x); + + let delta_a1u = state.partial_density.sum() / t_x * i_wca * 2.0 * PI * weighted_sigma3_ij; + + // state.partial_density.sum() / t_x * i_wca * 2.0 * PI * weighted_sigma3_ij; + let u_fraction_wca = u_fraction_wca(rep_x, density * x.dot(&p.sigma.map(|s| s.powi(3)))); + + let b21u = delta_b12u(t_x, mean_field_constant_x, weighted_sigma3_ij, q_vdw, rm_x); + let b2bar = residual_virial_coefficient(p, x, state.temperature); + + density * (delta_a1u + (-u_fraction_wca + 1.0) * (b2bar - b21u) * density) +} + +// (S43) & (S53) +fn delta_b12u + Copy>( + t_x: D, + mean_field_constant_x: D, + weighted_sigma3_ij: D, + q_x: D, + rm_x: D, +) -> D { + (-mean_field_constant_x - (rm_x.powi(3) - q_x.powi(3)) * 1.0 / 3.0) / t_x + * 2.0 + * PI + * weighted_sigma3_ij +} + +fn residual_virial_coefficient + Copy>( + p: &CorrespondingParameters, + x: &DVector, + t: D, +) -> D { + let mut delta_b2bar = D::zero(); + + for i in 0..p.ncomponents { + let xi = x[i]; + + for j in 0..p.ncomponents { + //let q_ij = (q[i] / p.sigma[i] + q[j] / p.sigma[j]) * 0.5; + let t_ij = t / p.eps_k_ij[(i, j)]; + let rep_ij = p.rep_ij[(i, j)]; + let att_ij = p.att_ij[(i, j)]; + + let q_ij = dimensionless_diameter_q_wca(t_ij, rep_ij, att_ij); + + // Recheck mixing rule! + delta_b2bar += + xi * x[j] * p.sigma_ij[(i, j)].powi(3) * delta_b2(t_ij, rep_ij, att_ij, q_ij); + } + } + delta_b2bar +} + +fn correlation_integral_wca + Copy>( + rho_x: D, + mean_field_constant_x: D, + rep_x: D, + att_x: D, + d_x: D, + q_x: D, + rm_x: D, +) -> D { + let c = coefficients_wca(rep_x, att_x, d_x); + + (q_x.powi(3) - rm_x.powi(3)) * 1.0 / 3.0 - mean_field_constant_x + + mie_prefactor(rep_x, att_x) * (c[0] * rho_x + c[1] * rho_x.powi(2) + c[2] * rho_x.powi(3)) + / (c[3] * rho_x + c[4] * rho_x.powi(2) + c[5] * rho_x.powi(3) + 1.0) +} + +/// U-fraction according to Barker-Henderson division. +/// Eq. 15 +fn u_fraction_wca + Copy>(rep_x: D, reduced_density: D) -> D { + (reduced_density * CU_WCA[0] + + reduced_density.powi(2) * (rep_x.recip() * CU_WCA[2] + CU_WCA[1])) + .tanh() +} + +pub(super) fn one_fluid_properties + Copy>( + p: &CorrespondingParameters, + x: &DVector, + t: D, +) -> (D, D, D, D, D, D) { + let d = diameter_wca(p, t); + // &p.sigma; + + let mut epsilon_k = D::zero(); + let mut weighted_sigma3_ij = D::zero(); + let mut rep = D::zero(); + let mut att = D::zero(); + let mut d_x_3 = D::zero(); + + for i in 0..p.ncomponents { + let xi = x[i]; + + d_x_3 += x[i] * d[i].powi(3); + for j in 0..p.ncomponents { + let _y = xi * x[j] * p.sigma_ij[(i, j)].powi(3); + weighted_sigma3_ij += _y; + epsilon_k += _y * p.eps_k_ij[(i, j)]; + + rep += xi * x[j] * p.rep_ij[(i, j)]; + att += xi * x[j] * p.att_ij[(i, j)]; + } + } + + //let dx = (x * &d.mapv(|v| v.powi(3))).sum().powf(1.0 / 3.0); + let sigma_x = x.dot(&p.sigma.map(|v| v.powi(3))).powf(1.0 / 3.0); + let dx = d_x_3.powf(1.0 / 3.0) / sigma_x; + ( + rep, + att, + sigma_x, + weighted_sigma3_ij, + epsilon_k / weighted_sigma3_ij, + dx, + ) +} + +// Coefficients for IWCA from eq. (S55) +fn coefficients_wca + Copy>(rep: D, att: D, d: D) -> [D; 6] { + let rep_inv = rep.recip(); + let rs_x = (rep / att).powd((rep - att).recip()); + let tau_x = -d + rs_x; + let c1 = rep_inv.powi(2) * C_WCA[0][2] + + C_WCA[0][0] + + rep_inv * C_WCA[0][1] + + (rep_inv.powi(2) * C_WCA[0][5] + rep_inv * C_WCA[0][4] + C_WCA[0][3]) * tau_x; + let c2 = rep_inv.powi(2) * C_WCA[1][2] + + C_WCA[1][0] + + rep_inv * C_WCA[1][1] + + (rep_inv.powi(2) * C_WCA[1][5] + rep_inv * C_WCA[1][4] + C_WCA[1][3]) * tau_x; + let c3 = rep_inv.powi(2) * C_WCA[2][2] + + C_WCA[2][0] + + rep_inv * C_WCA[2][1] + + (rep_inv.powi(2) * C_WCA[2][5] + rep_inv * C_WCA[2][4] + C_WCA[2][3]) * tau_x; + let c4 = rep_inv.powi(2) * C_WCA[3][2] + + C_WCA[3][0] + + rep_inv * C_WCA[3][1] + + (rep_inv.powi(2) * C_WCA[3][5] + rep_inv * C_WCA[3][4] + C_WCA[3][3]) * tau_x; + let c5 = rep_inv.powi(2) * C_WCA[4][2] + + C_WCA[4][0] + + rep_inv * C_WCA[4][1] + + (rep_inv.powi(2) * C_WCA[4][5] + rep_inv * C_WCA[4][4] + C_WCA[4][3]) * tau_x; + let c6 = rep_inv.powi(2) * C_WCA[5][2] + + C_WCA[5][0] + + rep_inv * C_WCA[5][1] + + (rep_inv.powi(2) * C_WCA[5][5] + rep_inv * C_WCA[5][4] + C_WCA[5][3]) * tau_x; + + [c1, c2, c3, c4, c5, c6] +} + +fn delta_b2 + Copy>(reduced_temperature: D, rep: D, att: D, q: D) -> D { + let rm = (rep / att).powd((rep - att).inv()); // Check mixing rule!! + let rc = D::one() * 5.0; + let alpha = mean_field_constant(rep, att, rc); + let beta = reduced_temperature.recip(); + let y = beta.exp() - 1.0; + let yeff = y_eff(reduced_temperature, rep, att); + -(yeff * (rc.powi(3) - rm.powi(3)) / 3.0 + y * (-q.powi(3) + rm.powi(3)) / 3.0 + beta * alpha) + * 2.0 + * PI +} + +fn y_eff + Copy>(reduced_temperature: D, rep: D, att: D) -> D { + // optimize: move this part to parameter initialization + let rc = D::one() * 5.0; + let rs = (rep / att).powd((rep - att).inv()); + let c0 = D::one() + - (mean_field_constant(rep, att, rs) - mean_field_constant(rep, att, rc)) * 3.0 + / (rc.powi(3) - rs.powi(3)); + let ir = rep.inv(); + let c1 = ir * C2[0][1] + C2[0][0]; + let c2 = ir * C2[1][1] + C2[1][0]; + let c3 = ir * C2[2][1] + C2[2][0]; + + //exponents + let a = 1.05968091375869; + let b = 3.41106168592999; + let c = 0.0; + // (S58) + let beta = reduced_temperature.recip(); + let beta_eff = beta + * (-(beta.powf(a) * c1 + beta.powf(b) * c2 + beta.powf(c) * c3 + 1.0).recip() * c0 + 1.0); + beta_eff.exp() - 1.0 +} + +#[cfg(test)] +mod test { + use super::*; + use crate::uvcs::parameters::utils::{methane_parameters, test_parameters_mixture}; + use approx::assert_relative_eq; + use nalgebra::dvector; + + #[test] + fn test_attractive_perturbation() { + // m = 24, t = 4.0, rho = 1.0 + let moles = dvector![2.0]; + let reduced_temperature = 4.0; + let reduced_density = 1.0; + let reduced_volume = moles[0] / reduced_density; + + let _p = methane_parameters(24.0, 6.0); + let p = UVCSPars::new(&_p); + + let state = StateHD::new( + reduced_temperature * p.epsilon_k[0], + reduced_volume * p.sigma[0].powi(3), + &moles, + ); + let x = &state.molefracs; + + let cp = CorrespondingParameters::new(&p, state.temperature); + let (rep_x, att_x, sigma_x, weighted_sigma3_ij, epsilon_k_x, d_x) = + one_fluid_properties(&cp, &state.molefracs, state.temperature); + dbg!(epsilon_k_x); + let t_x = state.temperature / epsilon_k_x; + let rho_x = state.partial_density.sum() * sigma_x.powi(3); + let rm_x = (rep_x / att_x).powd((rep_x - att_x).recip()); + let mean_field_constant_x = mean_field_constant(rep_x, att_x, rm_x); + dbg!(t_x); + let q_vdw = dimensionless_diameter_q_wca(t_x, rep_x, att_x); + let b21u = delta_b12u(t_x, mean_field_constant_x, weighted_sigma3_ij, q_vdw, rm_x) + / p.sigma[0].powi(3); + assert_relative_eq!(b21u, -1.02233215790525, epsilon = 1e-12); + + let i_wca = + correlation_integral_wca(rho_x, mean_field_constant_x, rep_x, att_x, d_x, q_vdw, rm_x); + + let delta_a1u = state.partial_density.sum() / t_x * i_wca * 2.0 * PI * weighted_sigma3_ij; + + assert_relative_eq!(delta_a1u, -1.52406840346272, epsilon = 1e-6); + + let u_fraction_wca = u_fraction_wca( + rep_x, + state.partial_density.sum() * x.dot(&p.sigma.map(|s| s.powi(3))), + ); + + let b2bar = residual_virial_coefficient(&cp, x, state.temperature) / p.sigma[0].powi(3); + dbg!(b2bar); + assert_relative_eq!(b2bar, -1.09102560732964, epsilon = 1e-12); + dbg!(u_fraction_wca); + + assert_relative_eq!(u_fraction_wca, 0.997069754340431, epsilon = 1e-5); + + let a_test = delta_a1u + + (-u_fraction_wca + 1.0) + * (b2bar - b21u) + * p.sigma[0].powi(3) + * state.partial_density.sum(); + dbg!(a_test); + dbg!(state.partial_density.sum()); + let a = attractive_perturbation_helmholtz_energy_density(&cp, &state) / moles[0]; + dbg!(a); + + assert_relative_eq!(-1.5242697155023, a, epsilon = 1e-5); + } + + #[test] + fn test_attractive_perturbation_wca_mixture() { + let moles = dvector![0.40000000000000002, 0.59999999999999998]; + let reduced_temperature = 1.0; + let reduced_density = 0.90000000000000002; + let reduced_volume = (moles[0] + moles[1]) / reduced_density; + + let _p = test_parameters_mixture( + dvector![12.0, 12.0], + dvector![6.0, 6.0], + dvector![1.0, 1.0], + dvector![1.0, 0.5], + ); + let p = UVCSPars::new(&_p); + + let state = StateHD::new(reduced_temperature, reduced_volume, &moles); + let cp = CorrespondingParameters::new(&p, state.temperature); + let (rep_x, att_x, sigma_x, weighted_sigma3_ij, epsilon_k_x, d_x) = + one_fluid_properties(&cp, &state.molefracs, state.temperature); + + // u-fraction + let phi_u = u_fraction_wca(rep_x, reduced_density); + assert_relative_eq!(phi_u, 0.99750066585468078, epsilon = 1e-6); + + // Delta B21u + let rm_x = (rep_x / att_x).powd((rep_x - att_x).recip()); + let mean_field_constant_x = mean_field_constant(rep_x, att_x, rm_x); + let t_x = state.temperature / epsilon_k_x; + + dbg!(t_x); + + let q_vdw = dimensionless_diameter_q_wca(t_x, rep_x, att_x); + dbg!(q_vdw); + let delta_b21u = delta_b12u(t_x, mean_field_constant_x, weighted_sigma3_ij, q_vdw, rm_x); + dbg!(delta_b21u); + assert_relative_eq!(delta_b21u, -3.9309384983526585, epsilon = 1e-6); + + // delta a1u + let rho_x = state.partial_density.sum() * sigma_x.powi(3); + + let i_wca = + correlation_integral_wca(rho_x, mean_field_constant_x, rep_x, att_x, d_x, q_vdw, rm_x); + + let delta_a1u = state.partial_density.sum() / state.temperature + * i_wca + * 2.0 + * PI + * weighted_sigma3_ij + * epsilon_k_x; + + assert_relative_eq!(delta_a1u, -4.7678301069070645, epsilon = 1e-6); + + // Second virial coefficient + + let delta_b2 = residual_virial_coefficient(&cp, &state.molefracs, state.temperature) + / p.sigma[0].powi(3); + + dbg!(delta_b2); + assert_relative_eq!(delta_b2, -4.7846399638747954, epsilon = 1e-6); + // Full attractive contribution + let a = + attractive_perturbation_helmholtz_energy_density(&cp, &state) / (moles[0] + moles[1]); + + assert_relative_eq!(a, -4.7697504236074844, epsilon = 1e-5); + } + + #[test] + fn test_attractive_perturbation_wca_mixture_different_sigma() { + let moles = dvector![0.40000000000000002, 0.59999999999999998]; + let reduced_temperature = 1.5; + let density = 0.10000000000000001; + let volume = 1.0 / density; + let _p = test_parameters_mixture( + dvector![12.0, 12.0], + dvector![6.0, 6.0], + dvector![1.0, 2.0], + dvector![1.0, 0.5], + ); + let p = UVCSPars::new(&_p); + + let state = StateHD::new(reduced_temperature, volume, &moles); + let cp = CorrespondingParameters::new(&p, state.temperature); + let (rep_x, att_x, sigma_x, weighted_sigma3_ij, epsilon_k_x, d_x) = + one_fluid_properties(&cp, &state.molefracs, state.temperature); + // u-fraction + let density = state.partial_density.sum(); + let x = &state.molefracs; + let phi_u = u_fraction_wca(rep_x, density * x.dot(&p.sigma.map(|s| s.powi(3)))); + assert_relative_eq!(phi_u, 0.89210738762113795, epsilon = 1e-5); + // delta b2 + + let b2bar = residual_virial_coefficient(&cp, x, state.temperature) / p.sigma[0].powi(3); + assert_relative_eq!(b2bar, -12.106977583257606, epsilon = 1e-12); + + //delta b21u + let rm_x = (rep_x / att_x).powd((rep_x - att_x).recip()); + let mean_field_constant_x = mean_field_constant(rep_x, att_x, rm_x); + let t_x = state.temperature / epsilon_k_x; + let q_vdw = dimensionless_diameter_q_wca(t_x, rep_x, att_x); + let delta_b21u = delta_b12u(t_x, mean_field_constant_x, weighted_sigma3_ij, q_vdw, rm_x); + assert_relative_eq!(delta_b21u, -10.841841323394299, epsilon = 1e-6); + + let a_ufrac = (-phi_u + 1.0) * (b2bar - delta_b21u) * density; + assert_relative_eq!(a_ufrac, -0.0136498856091876, epsilon = 1e-6); + // delta b20 + dbg!(d_x); + + // delta a1u + let rho_x = state.partial_density.sum() * sigma_x.powi(3); + assert_relative_eq!(d_x, 0.95196953178057431, epsilon = 1e-6); + + let i_wca = + correlation_integral_wca(rho_x, mean_field_constant_x, rep_x, att_x, d_x, q_vdw, rm_x); + dbg!(weighted_sigma3_ij); + dbg!(epsilon_k_x); + let delta_a1u = state.partial_density.sum() / state.temperature + * i_wca + * 2.0 + * PI + * weighted_sigma3_ij + * epsilon_k_x; + + assert_relative_eq!(delta_a1u, -1.3182160310774731, epsilon = 1e-6); + + // Full attractive contribution + let a = + attractive_perturbation_helmholtz_energy_density(&cp, &state) / (moles[0] + moles[1]); + assert_relative_eq!(a, -1.3318659166866607, epsilon = 1e-5); + } +} diff --git a/crates/feos/src/uvcs/eos/hard_sphere.rs b/crates/feos/src/uvcs/eos/hard_sphere.rs new file mode 100644 index 000000000..91c1e04cd --- /dev/null +++ b/crates/feos/src/uvcs/eos/hard_sphere.rs @@ -0,0 +1,324 @@ +use crate::uvcs::corresponding_states::CorrespondingParameters; +use feos_core::StateHD; +use nalgebra::{DMatrix, DVector}; +use num_dual::DualNum; +use std::f64::consts::PI; +use std::fmt; + +pub(super) const WCA_CONSTANTS_Q: [[f64; 4]; 3] = [ + [1.92840364363978, 4.43165896265079E-01, 0.0, 0.0], + [ + 5.20120816141761E-01, + 1.82526759234412E-01, + 1.10319989659929E-02, + -7.97813995328348E-05, + ], + [ + 0.0, + 1.29885156087242E-02, + 6.41039871789327E-03, + 1.85866741090323E-05, + ], +]; + +const WCA_CONSTANTS_ETA_A: [[f64; 4]; 4] = [ + [-0.888512176, 0.265207151, -0.851803291, -1.380304110], + [-0.395548410, -0.626398537, -1.484059291, -3.041216688], + [-2.905719617, -1.778798984, -1.556827067, -4.308085347], + [0.429154871, 20.765871545, 9.341250676, -33.787719418], +]; + +const WCA_CONSTANTS_ETA_B: [[f64; 2]; 3] = [ + [-0.883143456, -0.618156214], + [-0.589914255, -3.015264636], + [-2.152046477, 4.7038689542], +]; + +// New Fit to numerical integrals for uv-B3-theory +pub(super) const WCA_CONSTANTS_ETA_A_UVB3: [[f64; 4]; 4] = [ + [2.64043218, -1.2184421, -22.90786387, 0.96433414], + [-16.75643936, 30.83929771, 73.08711814, -166.57701616], + [19.53170162, -88.87955657, -76.51387192, 443.68942745], + [-3.77740877, 83.04694547, 21.62502721, -304.8643176], +]; + +pub(super) const WCA_CONSTANTS_ETA_B_UVB3: [[f64; 2]; 3] = [ + [2.19821588, -20.45005484], + [-13.47050687, 56.65701375], + [12.90119266, -42.71680606], +]; + +/// Helmholtz energy for hard spheres, eq. 19 (check Volume) +pub fn hard_sphere_helmholtz_energy_density + Copy>( + parameters: &CorrespondingParameters, + state: &StateHD, +) -> D { + let d = diameter_wca(¶meters, state.temperature); + let zeta = zeta(&state.partial_density, &d); + let frac_1mz3 = -(zeta[3] - 1.0).recip(); + let zeta_23 = zeta_23(&state.molefracs, &d); + (zeta[1] * zeta[2] * frac_1mz3 * 3.0 + + zeta[2].powi(2) * frac_1mz3.powi(2) * zeta_23 + + (zeta[2] * zeta_23.powi(2) - zeta[0]) * (zeta[3] * (-1.0)).ln_1p()) + / std::f64::consts::FRAC_PI_6 +} + +/// Dimensionless Hard-sphere diameter according to Weeks-Chandler-Andersen division. +pub(super) fn diameter_wca + Copy>( + parameters: &CorrespondingParameters, + temperature: D, +) -> DVector { + DVector::from_fn(parameters.ncomponents, |i, _| { + let t = temperature / parameters.epsilon_k[i]; + let rm = (parameters.rep[i] / parameters.att[i]) + .powd((parameters.rep[i] - parameters.att[i]).inv()); + let c = (parameters.rep[i] / 6.0) + .powd(-parameters.rep[i] / (-parameters.rep[i] * 2.0 + 12.0)) + - 1.0; + + (((t.sqrt() * c + 1.0).powd(parameters.rep[i].inv() * 2.0)).recip() * rm) + * parameters.sigma[i] + }) + // parameters + // .sigma + // .iter() + // .enumerate() + // .map(|(i, _b)| { + // let t = temperature / parameters.epsilon_k[i]; + // let rm = (parameters.rep[i] / parameters.att[i]) + // .powd((parameters.rep[i] - parameters.att[i]).inv()); + // let c = (parameters.rep[i] / 6.0) + // .powd(-parameters.rep[i] / (-parameters.rep[i] * 2.0 + 12.0)) + // - 1.0; + + // (((t.sqrt() * c + 1.0).powd(parameters.rep[i].inv() * 2.0)).recip() * rm) + // * parameters.sigma[i] + // }) + // .collect() +} + +pub(super) fn dimensionless_diameter_q_wca + Copy>( + t_x: D, + rep_x: D, + att_x: D, +) -> D { + let nu = rep_x; + let n = att_x; + let rs = (nu / n).powd((nu - n).recip()); + let coeffs = &[ + (nu * 2.0 * PI / n).sqrt(), + (nu - 7.0) * WCA_CONSTANTS_Q[0][1] + WCA_CONSTANTS_Q[0][0], + (nu - 7.0) * WCA_CONSTANTS_Q[1][1] + + (nu - 7.0).powi(2) * WCA_CONSTANTS_Q[1][2] + + (nu - 7.0).powi(3) * WCA_CONSTANTS_Q[1][3] + + WCA_CONSTANTS_Q[1][0], + (nu - 7.0) * WCA_CONSTANTS_Q[2][1] + + (nu - 7.0).powi(2) * WCA_CONSTANTS_Q[2][2] + + (nu - 7.0).powi(3) * WCA_CONSTANTS_Q[2][3] + + WCA_CONSTANTS_Q[2][0], + ]; + + (t_x.powf(2.0) * coeffs[3] + + t_x.powf(3.0 / 2.0) * coeffs[2] + + t_x * coeffs[1] + + t_x.powf(1.0 / 2.0) * coeffs[0] + + 1.0) + .powd(-(nu * 2.0).recip()) + * rs +} + +pub(super) fn zeta + Copy>( + partial_density: &DVector, + diameter: &DVector, +) -> [D; 4] { + let mut zeta: [D; 4] = [D::zero(), D::zero(), D::zero(), D::zero()]; + for i in 0..partial_density.len() { + for k in 0..4 { + zeta[k] += + partial_density[i] * diameter[i].powi(k as i32) * (std::f64::consts::PI / 6.0); + } + } + zeta +} + +pub(super) fn packing_fraction + Copy>( + partial_density: &DVector, + diameter: &DVector, +) -> D { + (0..partial_density.len()).fold(D::zero(), |acc, i| { + acc + partial_density[i] * diameter[i].powi(3) * (std::f64::consts::PI / 6.0) + }) +} + +pub(super) fn zeta_23 + Copy>(molefracs: &DVector, diameter: &DVector) -> D { + let mut zeta: [D; 2] = [D::zero(), D::zero()]; + for i in 0..molefracs.len() { + for k in 0..2 { + zeta[k] += molefracs[i] * diameter[i].powi((k + 2) as i32); + } + } + zeta[0] / zeta[1] +} + +#[inline] +pub(super) fn dimensionless_length_scale + Copy>( + parameters: &CorrespondingParameters, + temperature: D, +) -> DVector { + DVector::from_fn(parameters.ncomponents, |i, _| { + let rs = (parameters.rep[i] / parameters.att[i]) + .powd((parameters.rep[i] - parameters.att[i]).inv()); + -diameter_wca(parameters, temperature)[i] + rs * parameters.sigma[i] + }) +} + +#[inline] + +pub(super) fn packing_fraction_b + Copy>( + parameters: &CorrespondingParameters, + eta: D, + temperature: D, +) -> DMatrix { + let n = parameters.att.len(); + let dimensionless_lengths = dimensionless_length_scale(parameters, temperature); + DMatrix::from_fn(n, n, |i, j| { + let tau = (dimensionless_lengths[i] + dimensionless_lengths[j]) + / parameters.sigma_ij[(i, j)] + * 0.5; //dimensionless + let tau2 = tau * tau; + + let c = &[ + tau * WCA_CONSTANTS_ETA_B[0][0] + tau2 * WCA_CONSTANTS_ETA_B[0][1], + tau * WCA_CONSTANTS_ETA_B[1][0] + tau2 * WCA_CONSTANTS_ETA_B[1][1], + tau * WCA_CONSTANTS_ETA_B[2][0] + tau2 * WCA_CONSTANTS_ETA_B[2][1], + ]; + eta + eta * c[0] + eta * eta * c[1] + eta.powi(3) * c[2] + }) +} + +pub(super) fn packing_fraction_a + Copy>( + parameters: &CorrespondingParameters, + eta: D, + temperature: D, +) -> DMatrix { + let dimensionless_lengths = dimensionless_length_scale(parameters, temperature); + let n = parameters.att.len(); + DMatrix::from_fn(n, n, |i, j| { + let tau = (dimensionless_lengths[i] + dimensionless_lengths[j]) + / parameters.sigma_ij[(i, j)] + * 0.5; //dimensionless + + let tau2 = tau * tau; + let rep_inv = parameters.rep_ij[(i, j)].inv(); + + let c = &[ + tau * (rep_inv * WCA_CONSTANTS_ETA_A[0][1] + WCA_CONSTANTS_ETA_A[0][0]) + + tau2 * (rep_inv * WCA_CONSTANTS_ETA_A[0][3] + WCA_CONSTANTS_ETA_A[0][2]), + tau * (rep_inv * WCA_CONSTANTS_ETA_A[1][1] + WCA_CONSTANTS_ETA_A[1][0]) + + tau2 * (rep_inv * WCA_CONSTANTS_ETA_A[1][3] + WCA_CONSTANTS_ETA_A[1][2]), + tau * (rep_inv * WCA_CONSTANTS_ETA_A[2][1] + WCA_CONSTANTS_ETA_A[2][0]) + + tau2 * (rep_inv * WCA_CONSTANTS_ETA_A[2][3] + WCA_CONSTANTS_ETA_A[2][2]), + tau * (rep_inv * WCA_CONSTANTS_ETA_A[3][1] + WCA_CONSTANTS_ETA_A[3][0]) + + tau2 * (rep_inv * WCA_CONSTANTS_ETA_A[3][3] + WCA_CONSTANTS_ETA_A[3][2]), + ]; + eta + eta * c[0] + eta * eta * c[1] + eta.powi(3) * c[2] + eta.powi(4) * c[3] + }) +} + +pub(super) fn packing_fraction_a_uvb3 + Copy>( + parameters: &CorrespondingParameters, + eta: D, + temperature: D, +) -> DMatrix { + let dimensionless_lengths = dimensionless_length_scale(parameters, temperature); + let n = parameters.att.len(); + DMatrix::from_fn(n, n, |i, j| { + let tau = (dimensionless_lengths[i] + dimensionless_lengths[j]) + / parameters.sigma_ij[(i, j)] + * 0.5; //dimensionless + + let tau2 = tau * tau; + let rep_inv = parameters.rep_ij[(i, j)].inv(); + let c = &[ + tau * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[0][1] + WCA_CONSTANTS_ETA_A_UVB3[0][0]) + + tau2 + * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[0][3] + WCA_CONSTANTS_ETA_A_UVB3[0][2]), + tau * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[1][1] + WCA_CONSTANTS_ETA_A_UVB3[1][0]) + + tau2 + * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[1][3] + WCA_CONSTANTS_ETA_A_UVB3[1][2]), + tau * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[2][1] + WCA_CONSTANTS_ETA_A_UVB3[2][0]) + + tau2 + * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[2][3] + WCA_CONSTANTS_ETA_A_UVB3[2][2]), + tau * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[3][1] + WCA_CONSTANTS_ETA_A_UVB3[3][0]) + + tau2 + * (rep_inv * WCA_CONSTANTS_ETA_A_UVB3[3][3] + WCA_CONSTANTS_ETA_A_UVB3[3][2]), + ]; + eta + eta * c[0] + eta * eta * c[1] + eta.powi(3) * c[2] + eta.powi(4) * c[3] + }) +} + +#[cfg(test)] +mod test { + use super::*; + use crate::uvcs::{ + UVCSPars, + parameters::utils::{methane_parameters, test_parameters, test_parameters_mixture}, + }; + use approx::assert_relative_eq; + use nalgebra::dvector; + #[test] + fn test_wca_diameter() { + let _p = test_parameters(24.0, 6.0, 2.0, 1.0); + let p = UVCSPars::new(&_p); + let temp = 4.0; + let cp = CorrespondingParameters::new(&p, temp); + assert_eq!(diameter_wca(&cp, temp)[0] / p.sigma[0], 0.9614325601663462); + + // Methane + let _p = methane_parameters(24.0, 6.0); + let p = UVCSPars::new(&_p); + let cp = CorrespondingParameters::new(&p, temp); + assert_eq!( + diameter_wca(&cp, 4.0 * p.epsilon_k[0])[0] / p.sigma[0], + 0.9614325601663462 + ); + assert_eq!( + diameter_wca(&cp, 4.0 * p.epsilon_k[0])[0] / p.sigma[0], + 0.9614325601663462 + ); + + assert_relative_eq!( + dimensionless_diameter_q_wca(temp, p.rep[0], p.att[0]), + 0.9751576149023506, + epsilon = 1e-8 + ); + + assert_relative_eq!( + dimensionless_length_scale(&cp, 4.0 * p.epsilon_k[0])[0] / p.sigma[0], + 0.11862717872596029, + epsilon = 1e-8 + ); + } + + #[test] + fn test_hard_sphere_wca_mixture() { + let moles = dvector![0.40000000000000002, 0.59999999999999998]; + let reduced_temperature = 1.0; + let reduced_density = 0.90000000000000002; + let reduced_volume = (moles[0] + moles[1]) / reduced_density; + + let _p = test_parameters_mixture( + dvector![12.0, 12.0], + dvector![6.0, 6.0], + dvector![1.0, 1.0], + dvector![1.0, 0.5], + ); + let p = UVCSPars::new(&_p); + + let cp = CorrespondingParameters::new(&UVCSPars::new(&_p), reduced_temperature); + + let state = StateHD::new(reduced_temperature, reduced_volume, &moles); + let a = hard_sphere_helmholtz_energy_density(&cp, &state) / (moles[0] + moles[1]); + assert_relative_eq!(a, 3.8636904888563084 / reduced_volume, epsilon = 1e-10); + } +} diff --git a/crates/feos/src/uvcs/eos/mod.rs b/crates/feos/src/uvcs/eos/mod.rs new file mode 100644 index 000000000..0ab2ef3a2 --- /dev/null +++ b/crates/feos/src/uvcs/eos/mod.rs @@ -0,0 +1,187 @@ +#![allow(clippy::excessive_precision)] +#![allow(clippy::needless_range_loop)] +use crate::uvcs::parameters::UVCSParameters; + +use super::corresponding_states::CorrespondingParameters; +use super::parameters::UVCSPars; +use feos_core::{Molarweight, ResidualDyn, StateHD, Subset}; +use nalgebra::DVector; +use quantity::MolarWeight; +use std::f64::consts::FRAC_PI_6; + +mod attractive_perturbation; +mod hard_sphere; +mod reference_perturbation; +use attractive_perturbation::attractive_perturbation_helmholtz_energy_density; +use hard_sphere::hard_sphere_helmholtz_energy_density; +use reference_perturbation::reference_perturbation_helmholtz_energy_density; + +/// uv-theory equation of state +pub struct UVCSTheory { + pub parameters: UVCSParameters, + pub params: UVCSPars, + max_eta: f64, +} + +impl UVCSTheory { + /// uv-theory with default options (WCA). + pub fn new(parameters: UVCSParameters) -> Self { + Self::with_options(parameters, 0.5) + } + + /// uv-theory with provided options. + pub fn with_options(parameters: UVCSParameters, max_eta: f64) -> Self { + let params = UVCSPars::new(¶meters); + Self { + parameters, + params, + max_eta, + } + } +} + +impl Subset for UVCSTheory { + fn subset(&self, component_list: &[usize]) -> Self { + Self::with_options(self.parameters.subset(component_list), self.max_eta) + } +} + +impl ResidualDyn for UVCSTheory { + fn components(&self) -> usize { + self.parameters.pure.len() + } + + fn compute_max_density + Copy>(&self, molefracs: &DVector) -> D { + (self.params.sigma.map(|v| D::from(v.powi(3))).dot(molefracs) * FRAC_PI_6).recip() + * self.max_eta + } + + fn reduced_helmholtz_energy_density_contributions + Copy>( + &self, + state: &StateHD, + ) -> Vec<(&'static str, D)> { + let parameters = CorrespondingParameters::new(&self.params, state.temperature); + vec![ + ( + "Hard Sphere (WCA)", + hard_sphere_helmholtz_energy_density(¶meters, state), + ), + ( + "Reference Perturbation (WCA)", + reference_perturbation_helmholtz_energy_density(¶meters, state), + ), + ( + "Attractive Perturbation (WCA)", + attractive_perturbation_helmholtz_energy_density(¶meters, state), + ), + ] + } +} + +impl Molarweight for UVCSTheory { + fn molar_weight(&self) -> MolarWeight> { + self.parameters.molar_weight.clone() + } +} + +#[cfg(test)] +mod test { + use std::sync::Arc; + + use super::*; + + use crate::uvcs::parameters::utils::test_parameters_mixture; + use crate::uvcs::parameters::*; + use approx::assert_relative_eq; + use feos_core::{ + FeosResult, State, + parameter::{Identifier, PureRecord}, + }; + use nalgebra::dvector; + use quantity::{ANGSTROM, KELVIN, MOL, NAV, RGAS}; + use typenum::P3; + + #[test] + fn helmholtz_energy_pure_wca() -> FeosResult<()> { + let sig = 3.7039; + let eps_k = 150.03; + let pure_record = PureRecord::new( + Identifier::default(), + 1.0, + UVCSRecord { + rep: 24.0, + att: 6.0, + sigma: sig, + epsilon_k: eps_k, + quantum_correction: None, + }, + ); + let parameters = UVCSParameters::new_pure(pure_record)?; + let eos = Arc::new(UVCSTheory::new(parameters)); + + let reduced_temperature = 4.0; + let reduced_density = 1.0; + let temperature = reduced_temperature * eps_k * KELVIN; + let moles = dvector![2.0] * MOL; + let volume = (sig * ANGSTROM).powi::() / reduced_density * NAV * 2.0 * MOL; + let s = State::new_nvt(&eos, temperature, volume, &moles).unwrap(); + let a = (s.residual_molar_helmholtz_energy() / (RGAS * temperature)).into_value(); + assert_relative_eq!(a, 2.972986567516, max_relative = 1e-12); //wca + Ok(()) + } + + #[test] + fn helmholtz_energy_wca_mixture() -> FeosResult<()> { + let _p = test_parameters_mixture( + dvector![12.0, 12.0], + dvector![6.0, 6.0], + dvector![1.0, 1.0], + dvector![1.0, 0.5], + ); + let p = UVCSPars::new(&_p); + + // state + let reduced_temperature = 1.0; + let t_x = reduced_temperature * p.epsilon_k[0] * KELVIN; + let reduced_density = 0.9; + let moles = dvector![0.4, 0.6] * MOL; + let total_moles = moles.sum(); + let volume = (p.sigma[0] * ANGSTROM).powi::() / reduced_density * NAV * total_moles; + + // EoS + let eos_wca = Arc::new(UVCSTheory::new(_p)); + let state_wca = State::new_nvt(&eos_wca, t_x, volume, &moles).unwrap(); + let a_wca = (state_wca.residual_helmholtz_energy() / (RGAS * t_x * state_wca.total_moles)) + .into_value(); + + assert_relative_eq!(a_wca, -0.597791038364405, max_relative = 1e-5); + Ok(()) + } + + #[test] + fn helmholtz_energy_wca_mixture_different_sigma() -> FeosResult<()> { + let _p = test_parameters_mixture( + dvector![12.0, 12.0], + dvector![6.0, 6.0], + dvector![1.0, 2.0], + dvector![1.0, 0.5], + ); + let p = UVCSPars::new(&_p); + + // state + let reduced_temperature = 1.5; + let t_x = reduced_temperature * p.epsilon_k[0] * KELVIN; + let sigma_x_3 = (0.4 + 0.6 * 8.0) * ANGSTROM.powi::(); + let density = 0.52000000000000002 / sigma_x_3; + let moles = dvector![0.4, 0.6] * MOL; + let total_moles = moles.sum(); + let volume = NAV * total_moles / density; + + // EoS + let eos_wca = Arc::new(UVCSTheory::new(_p)); + let state_wca = State::new_nvt(&eos_wca, t_x, volume, &moles).unwrap(); + let a_wca = (state_wca.residual_molar_helmholtz_energy() / (RGAS * t_x)).into_value(); + assert_relative_eq!(a_wca, -0.034206207363139396, max_relative = 1e-5); + Ok(()) + } +} diff --git a/crates/feos/src/uvcs/eos/reference_perturbation.rs b/crates/feos/src/uvcs/eos/reference_perturbation.rs new file mode 100644 index 000000000..4a164fe8c --- /dev/null +++ b/crates/feos/src/uvcs/eos/reference_perturbation.rs @@ -0,0 +1,96 @@ +use super::hard_sphere::{ + diameter_wca, dimensionless_diameter_q_wca, packing_fraction, packing_fraction_a, + packing_fraction_b, +}; +use crate::uvcs::corresponding_states::CorrespondingParameters; +use feos_core::StateHD; +use num_dual::DualNum; +use std::f64::consts::PI; + +/// Helmholtz energy for perturbation reference (Mayer-f), eq. 29 +pub fn reference_perturbation_helmholtz_energy_density + Copy>( + parameters: &CorrespondingParameters, + state: &StateHD, +) -> D { + let p = ¶meters; + let n = p.sigma.len(); + let x = &state.molefracs; + let d = diameter_wca(p, state.temperature); + let eta = packing_fraction(&state.partial_density, &d); + let eta_a = packing_fraction_a(p, eta, state.temperature); + let eta_b = packing_fraction_b(p, eta, state.temperature); + let mut a = D::zero(); + + for i in 0..n { + for j in 0..n { + let rs_ij = (p.rep_ij[(i, j)] / p.att_ij[(i, j)]) + .powd((p.rep_ij[(i, j)] - p.att_ij[(i, j)]).inv()); + // let rs_ij = ((p.rep[i] / p.att[i]).powd((p.rep[i] - p.att[i]).inv()) + // + (p.rep[j] / p.att[j]).powd((p.rep[j] - p.att[j]).inv())) + // * 0.5; // MIXING RULE not clear!!! + let d_ij = (d[i] + d[j]) * 0.5; // (d[i] * p.sigma[i] + d[j] * p.sigma[j]) * 0.5; + + let t_ij = state.temperature / p.eps_k_ij[(i, j)]; + let rep_ij = p.rep_ij[(i, j)]; + let att_ij = p.att_ij[(i, j)]; + let q_ij = dimensionless_diameter_q_wca(t_ij, rep_ij, att_ij) * p.sigma_ij[(i, j)]; + + a += x[i] + * x[j] + * ((-eta_a[(i, j)] * 0.5 + 1.0) / (-eta_a[(i, j)] + 1.0).powi(3) + * (-q_ij.powi(3) + (rs_ij * p.sigma_ij[(i, j)]).powi(3)) + - ((-eta_b[(i, j)] * 0.5 + 1.0) / (-eta_b[(i, j)] + 1.0).powi(3)) + * (-d_ij.powi(3) + (rs_ij * p.sigma_ij[(i, j)]).powi(3))) + } + } + + -a * state.partial_density.sum().powi(2) * 2.0 / 3.0 * PI +} + +#[cfg(test)] +mod test { + use super::*; + use crate::uvcs::{ + UVCSPars, + parameters::utils::{test_parameters, test_parameters_mixture}, + }; + use approx::assert_relative_eq; + use nalgebra::dvector; + + #[test] + fn test_delta_a0_wca_pure() { + let moles = dvector![2.0]; + let reduced_temperature = 4.0; + let reduced_density = 1.0; + let reduced_volume = moles[0] / reduced_density; + + let _p = test_parameters(24.0, 6.0, 1.0, 1.0); + let p = UVCSPars::new(&_p); + let state = StateHD::new(reduced_temperature, reduced_volume, &moles); + let cp = CorrespondingParameters::new(&p, state.temperature); + let a = reference_perturbation_helmholtz_energy_density(&cp, &state) / reduced_density; + assert_relative_eq!(a, 0.258690311450425, epsilon = 1e-10); + } + #[test] + fn test_delta_a0_wca_mixture() { + let moles = dvector![0.40000000000000002, 0.59999999999999998]; + let reduced_temperature = 1.0; + let reduced_density = 0.90000000000000002; + let reduced_volume = (moles[0] + moles[1]) / reduced_density; + + let _p = test_parameters_mixture( + dvector![12.0, 12.0], + dvector![6.0, 6.0], + dvector![1.0, 1.0], + dvector![1.0, 0.5], + ); + let p = UVCSPars::new(&_p); + + let state = StateHD::new(reduced_temperature, reduced_volume, &moles); + let cp = CorrespondingParameters::new(&p, state.temperature); + let a = + reference_perturbation_helmholtz_energy_density(&cp, &state) / (moles[0] + moles[1]); + + assert_relative_eq!(a, 0.308268896386771, epsilon = 1e-6); + } +} diff --git a/crates/feos/src/uvcs/mod.rs b/crates/feos/src/uvcs/mod.rs new file mode 100644 index 000000000..9d5bd4854 --- /dev/null +++ b/crates/feos/src/uvcs/mod.rs @@ -0,0 +1,72 @@ +//! uv-theory for fluids interacting with a Mie potential. +//! +//! # Implementations +//! +//! ## uv-theory +//! +//! [van Westen et al. (2021)](https://doi.org/10.1063/5.0073572): utilizing second virial coeffients and Barker-Henderson or Weeks-Chandler-Andersen perturbation. +//! +#![cfg_attr(not(feature = "uvtheory"), doc = "```ignore")] +#![cfg_attr(feature = "uvtheory", doc = "```")] +//! # use feos_core::EosError; +//! use feos::uvtheory::{Perturbation, UVTheory, UVTheoryOptions, UVTheoryParameters}; +//! use std::sync::Arc; +//! +//! let parameters = Arc::new( +//! UVTheoryParameters::new_simple(24.0, 7.0, 3.0, 150.0)? +//! ); +//! +//! let default_options = UVTheoryOptions { +//! max_eta: 0.5, +//! perturbation: Perturbation::WeeksChandlerAndersen, +//! }; +//! // Define equation of state. +//! let uv_wca = Arc::new(UVTheory::new(parameters.clone())); +//! // this is identical to above +//! let uv_wca = Arc::new( +//! UVTheory::with_options(parameters.clone(), default_options) +//! ); +//! +//! // use Barker-Henderson perturbation +//! let options = UVTheoryOptions { +//! max_eta: 0.5, +//! perturbation: Perturbation::BarkerHenderson, +//! }; +//! let uv_bh = Arc::new( +//! UVTheory::with_options(parameters, options) +//! ); +//! # Ok::<(), EosError>(()) +//! ``` +//! +//! ## uv-B3-theory +//! +//! - utilizing third virial coefficients for pure fluids with attractive exponent of 6 and Weeks-Chandler-Andersen perturbation. Manuscript submitted. +//! +#![cfg_attr(not(feature = "uvtheory"), doc = "```ignore")] +#![cfg_attr(feature = "uvtheory", doc = "```")] +//! # use feos_core::EosError; +//! use feos::uvtheory::{Perturbation, UVTheory, UVTheoryOptions, UVTheoryParameters}; +//! use std::sync::Arc; +//! +//! let parameters = Arc::new( +//! UVTheoryParameters::new_simple(24.0, 6.0, 3.0, 150.0)? +//! ); +//! +//! // use uv-B3-theory +//! let options = UVTheoryOptions { +//! max_eta: 0.5, +//! perturbation: Perturbation::WeeksChandlerAndersenB3, +//! }; +//! // Define equation of state. +//! let uv_b3 = Arc::new( +//! UVTheory::with_options(parameters, options) +//! ); +//! # Ok::<(), EosError>(()) +//! ``` +mod corresponding_states; +mod eos; +mod parameters; + +// pub use eos::UVCSTheory; +pub use parameters::{UVCSBinaryRecord, UVCSPars, UVCSRecord}; +pub use eos::UVCSTheory; \ No newline at end of file diff --git a/crates/feos/src/uvcs/parameters.rs b/crates/feos/src/uvcs/parameters.rs new file mode 100644 index 000000000..82df04137 --- /dev/null +++ b/crates/feos/src/uvcs/parameters.rs @@ -0,0 +1,343 @@ +use feos_core::FeosResult; +use feos_core::parameter::Parameters; +use nalgebra::{DMatrix, DVector}; +use num_dual::DualNum; +use num_traits::Zero; +use quantity::{GRAM, MOL}; +use serde::{Deserialize, Serialize}; +use std::collections::HashMap; +use std::fmt; +use std::fmt::Write; + +use super::corresponding_states::CorrespondingParameters; + +#[derive(Debug, Clone, Serialize, Deserialize, Default)] +pub struct NoRecord; + +impl fmt::Display for NoRecord { + fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result { + write!(f, "") + } +} + +#[derive(Debug, Serialize, Deserialize, Clone)] +#[serde(untagged)] +pub enum QuantumCorrection { + FeynmanHibbs1 { + #[serde(skip_serializing_if = "Option::is_none")] + c_sigma: Option<[f64; 3]>, + #[serde(skip_serializing_if = "Option::is_none")] + c_epsilon_k: Option<[f64; 3]>, + #[serde(skip_serializing_if = "Option::is_none")] + c_rep: Option<[f64; 5]>, + }, +} + +impl std::fmt::Display for QuantumCorrection { + fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result { + write!(f, "QuantumCorrection(")?; + match self { + Self::FeynmanHibbs1 { + c_sigma, + c_epsilon_k, + c_rep: c_lr, + } => { + write!(f, "c_sigma={:?}", c_sigma.unwrap_or([1.0; 3]))?; + write!(f, ", c_epsilon_k={:?}", c_epsilon_k.unwrap_or([1.0; 3]))?; + write!(f, ", c_lr={:?}", c_lr.unwrap_or([1.0; 5]))?; + } + _ => (), + }; + write!(f, ")") + } +} + +/// uv-theory parameters for a pure substance +#[derive(Debug, Clone, Serialize, Deserialize, Default)] +pub struct UVCSRecord { + pub rep: f64, + pub att: f64, + pub sigma: f64, + pub epsilon_k: f64, + #[serde(skip_serializing_if = "Option::is_none", flatten)] + pub quantum_correction: Option, +} + +impl UVCSRecord { + /// Single substance record for uv-theory + pub fn new( + rep: f64, + att: f64, + sigma: f64, + epsilon_k: f64, + quantum_correction: Option, + ) -> Self { + Self { + rep, + att, + sigma, + epsilon_k, + quantum_correction, + } + } +} + +impl std::fmt::Display for UVCSRecord { + fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result { + write!(f, "UVCSRecord(")?; + write!(f, ", att={}", self.att)?; + write!(f, ", rep={}", self.rep)?; + write!(f, ", sigma={}", self.sigma)?; + write!(f, ", epsilon_k={}", self.epsilon_k)?; + if let Some(qc) = self.quantum_correction.as_ref() { + write!(f, ", quantum_correction={}", qc)?; + } + write!(f, ")") + } +} + +/// Binary interaction parameters +#[derive(Serialize, Deserialize, Clone, Default, Debug)] +pub struct UVCSBinaryRecord { + pub k_ij: f64, + pub l_ij: f64, +} + +impl std::fmt::Display for UVCSBinaryRecord { + fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result { + write!(f, "UVBinaryRecord(k_ij={}, l_ij={})", self.k_ij, self.l_ij) + } +} + +#[inline] +pub fn mie_prefactor + Copy>(rep: D, att: D) -> D { + rep / (rep - att) * (rep / att).powd(att / (rep - att)) +} + +#[inline] +pub fn mean_field_constant + Copy>(rep: D, att: D, x: D) -> D { + mie_prefactor(rep, att) * (x.powd(-att + 3.0) / (att - 3.0) - x.powd(-rep + 3.0) / (rep - 3.0)) +} + +/// Parameter set required for the SAFT-VRQ Mie equation of state and Helmholtz energy functional. +pub type UVCSParameters = Parameters; + +pub struct UVCSPars { + pub ncomponents: usize, + pub rep: DVector, + pub att: DVector, + pub sigma: DVector, + pub epsilon_k: DVector, + pub molarweight: DVector, + pub k_ij: DMatrix, + pub l_ij: DMatrix, + pub quantum_correction: Vec>, +} + +impl UVCSPars { + pub fn new(parameters: &UVCSParameters) -> Self { + let ncomponents = parameters.pure.len(); + + let [sigma, epsilon_k] = parameters.collate(|pr| [pr.sigma, pr.epsilon_k]); + let [rep, att] = parameters.collate(|pr| [pr.rep, pr.att]); + let [k_ij, l_ij] = parameters.collate_binary(|b| [b.k_ij, b.l_ij]); + let molarweight = parameters.molar_weight.clone().convert_into(GRAM / MOL); + let quantum_correction = parameters + .pure + .iter() + .map(|pr| pr.model_record.quantum_correction.clone()) + .collect(); + + Self { + ncomponents, + rep, + att, + sigma, + epsilon_k, + molarweight, + k_ij, + l_ij, + quantum_correction, + } + } +} + +// impl Parameter for UVCSPars { +// type Pure = UVCSRecord; +// type Binary = UVCSBinaryRecord; + +// fn from_records( +// pure_records: Vec>, +// binary_records: Option>, +// ) -> Result { +// let n = pure_records.len(); + +// let mut molarweight = Array::zeros(n); +// let mut rep = Array::zeros(n); +// let mut att = Array::zeros(n); +// let mut sigma = Array::zeros(n); +// let mut epsilon_k = Array::zeros(n); +// let mut component_index = HashMap::with_capacity(n); + +// for (i, record) in pure_records.iter().enumerate() { +// component_index.insert(record.identifier.clone(), i); +// let r = &record.model_record; +// rep[i] = r.rep; +// att[i] = r.att; +// sigma[i] = r.sigma; +// epsilon_k[i] = r.epsilon_k; +// // construction of molar weights for GC methods, see Builder +// molarweight[i] = record.molarweight; +// } + +// let k_ij = binary_records.as_ref().map(|br| br.map(|br| br.k_ij)); +// let l_ij = binary_records.as_ref().map(|br| br.map(|br| br.l_ij)); +// Ok(Self { +// ncomponents: n, +// rep, +// att, +// sigma, +// epsilon_k, +// molarweight, +// k_ij, +// l_ij, +// pure_records, +// binary_records, +// }) +// } + +// fn records(&self) -> (&[PureRecord], Option<&DMatrix>) { +// (&self.pure_records, self.binary_records.as_ref()) +// } +// } + +// impl UVCSPars { +// /// Parameters for a single substance with molar weight one and no (default) ideal gas contributions. +// pub fn new_simple( +// rep: f64, +// att: f64, +// sigma: f64, +// epsilon_k: f64, +// ) -> Result { +// let model_record = UVCSRecord::new(rep, att, sigma, epsilon_k, None); +// let pure_record = PureRecord::new(Identifier::default(), 1.0, model_record); +// Self::new_pure(pure_record) +// } + +// /// Markdown representation of parameters. +// pub fn to_markdown(&self) -> String { +// let mut output = String::new(); +// let o = &mut output; +// write!( +// o, +// "|component|molarweight|$\\sigma$|$\\varepsilon$|$m$|$n$|\n|-|-|-|-|-|-|" +// ) +// .unwrap(); +// for i in 0..self.pure_records.len() { +// let component = self.pure_records[i].identifier.name.clone(); +// let component = component.unwrap_or(format!("Component {}", i + 1)); +// write!( +// o, +// "\n|{}|{}|{}|{}|{}|{}|", +// component, +// self.molarweight[i], +// self.sigma[i], +// self.epsilon_k[i], +// self.rep[i], +// self.att[i], +// ) +// .unwrap(); +// } +// output +// } + +// pub fn print_effective_parameters(&self, temperature: f64) -> String { +// let parameters = CorrespondingParameters::new(&self, temperature); +// let mut output = String::new(); +// let o = &mut output; +// write!( +// o, +// "|component|molarweight|$\\sigma$|$\\varepsilon$|$m$|$n$|\n|-|-|-|-|-|-|" +// ) +// .unwrap(); +// for i in 0..self.pure_records.len() { +// let component = self.pure_records[i].identifier.name.clone(); +// let component = component.unwrap_or(format!("Component {}", i + 1)); +// write!( +// o, +// "\n|{}|{}|{}|{}|{}|{}|", +// component, +// self.molarweight[i], +// parameters.sigma[i], +// parameters.epsilon_k[i], +// parameters.rep[i], +// parameters.att[i], +// ) +// .unwrap(); +// } +// output +// } +// } + +impl std::fmt::Display for UVCSPars { + fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result { + write!(f, "UVCSParameters(")?; + write!(f, "\n\tmolarweight={}", self.molarweight)?; + write!(f, "\n\tsigma={}", self.sigma)?; + write!(f, "\n\tepsilon_k={}", self.epsilon_k)?; + write!(f, "\n\trep={}", self.rep)?; + write!(f, "\n\tatt={}", self.att)?; + + if !self.k_ij.iter().all(|k| k.is_zero()) { + write!(f, "\n\tk_ij=\n{}", self.k_ij)?; + } + if !self.l_ij.iter().all(|k| k.is_zero()) { + write!(f, "\n\tl_ij=\n{}", self.l_ij)?; + } + write!(f, "\n)") + } +} + +#[cfg(test)] +pub mod utils { + use super::*; + use feos_core::parameter::{Identifier, PureRecord}; + use std::f64; + + pub fn test_parameters(rep: f64, att: f64, sigma: f64, epsilon: f64) -> UVCSParameters { + let identifier = Identifier::new(Some("1"), None, None, None, None, None); + let model_record = UVCSRecord::new(rep, att, sigma, epsilon, None); + let pr = PureRecord::new(identifier, 1.0, model_record); + let parameters = Parameters::new_pure(pr).unwrap(); + parameters + // UVCSPars::new(¶meters) + } + + pub fn test_parameters_mixture( + rep: DVector, + att: DVector, + sigma: DVector, + epsilon: DVector, + ) -> UVCSParameters { + let identifier = Identifier::new(Some("1"), None, None, None, None, None); + let model_record = UVCSRecord::new(rep[0], att[0], sigma[0], epsilon[0], None); + let pr1 = PureRecord::new(identifier, 1.0, model_record); + // + let identifier2 = Identifier::new(Some("1"), None, None, None, None, None); + let model_record2 = UVCSRecord::new(rep[1], att[1], sigma[1], epsilon[1], None); + let pr2 = PureRecord::new(identifier2, 1.0, model_record2); + let pure_records = [pr1, pr2]; + let parameters = Parameters::new_binary(pure_records, None, vec![]).unwrap(); + parameters + // UVCSPars::new(¶meters) + } + + pub fn methane_parameters(rep: f64, att: f64) -> UVCSParameters { + let identifier = Identifier::new(Some("1"), None, None, None, None, None); + let model_record = UVCSRecord::new(rep, att, 3.7039, 150.03, None); + let pr = PureRecord::new(identifier, 1.0, model_record); + let parameters = Parameters::new_pure(pr).unwrap(); + parameters + // UVCSPars::new(¶meters) + } +} diff --git a/crates/feos/src/uvcs/python.rs b/crates/feos/src/uvcs/python.rs new file mode 100644 index 000000000..73afcd56d --- /dev/null +++ b/crates/feos/src/uvcs/python.rs @@ -0,0 +1,230 @@ +use super::parameters::{QuantumCorrection, UVCSBinaryRecord, UVCSParameters, UVCSRecord}; +use feos_core::parameter::{ + BinaryRecord, Identifier, IdentifierOption, Parameter, ParameterError, PureRecord, +}; +use feos_core::python::parameter::*; +use feos_core::*; +use numpy::{PyArray2, PyReadonlyArray2, ToPyArray}; +use pyo3::exceptions::PyTypeError; +use pyo3::prelude::*; +use std::convert::{TryFrom, TryInto}; +use std::sync::Arc; + +#[pyclass(name = "QuantumCorrection")] +#[derive(Clone)] +pub struct PyQuantumCorrection(QuantumCorrection); + +#[pymethods] +impl PyQuantumCorrection { + #[staticmethod] + #[pyo3(signature = (c_sigma=None, c_epsilon_k=None, c_rep=None))] + fn feynman_hibbs1( + c_sigma: Option<[f64; 3]>, + c_epsilon_k: Option<[f64; 3]>, + c_rep: Option<[f64; 5]>, + ) -> Self { + Self(QuantumCorrection::FeynmanHibbs1 { + c_sigma, + c_epsilon_k, + c_rep, + }) + } +} + +/// Create a set of UV Theory parameters from records. +#[pyclass(name = "UVCSRecord")] +#[derive(Clone)] +pub struct PyUVCSRecord(UVCSRecord); + +#[pymethods] +impl PyUVCSRecord { + #[new] + #[pyo3(signature = (rep, att, sigma, epsilon_k, quantum_correction=None))] + fn new( + rep: f64, + att: f64, + sigma: f64, + epsilon_k: f64, + quantum_correction: Option, + ) -> Self { + Self(UVCSRecord::new( + rep, + att, + sigma, + epsilon_k, + quantum_correction.map(|qc| qc.0), + )) + } + + fn __repr__(&self) -> PyResult { + Ok(self.0.to_string()) + } + + #[getter] + fn get_quantum_correction(&self) -> Option { + if let Some(qc) = self.0.quantum_correction.as_ref() { + Some(PyQuantumCorrection(qc.clone())) + } else { + None + } + } +} + +/// Create a binary record from k_ij and l_ij values. +#[pyclass(name = "UVCSBinaryRecord")] +#[derive(Clone)] +pub struct PyUVCSBinaryRecord(UVCSBinaryRecord); + +#[pymethods] +impl PyUVCSBinaryRecord { + #[new] + #[pyo3(text_signature = "(k_ij, l_ij)")] + fn new(k_ij: f64, l_ij: f64) -> Self { + Self(UVCSBinaryRecord { k_ij, l_ij }) + } + + #[getter] + fn get_k_ij(&self) -> f64 { + self.0.k_ij + } + + #[getter] + fn get_l_ij(&self) -> f64 { + self.0.l_ij + } + + #[setter] + fn set_k_ij(&mut self, k_ij: f64) { + self.0.k_ij = k_ij + } + + #[setter] + fn set_l_ij(&mut self, l_ij: f64) { + self.0.l_ij = l_ij + } +} + +impl_json_handling!(PyUVCSRecord); +impl_binary_record!(UVCSBinaryRecord, PyUVCSBinaryRecord); + +#[pyclass(name = "UVCSParameters")] +#[derive(Clone)] +pub struct PyUVCSParameters(pub Arc); + +#[pymethods] +impl PyUVCSParameters { + /// Create a set of UV Theory parameters from lists. + /// + /// Parameters + /// ---------- + /// rep : List[float] + /// repulsive exponents + /// att : List[float] + /// attractive exponents + /// sigma : List[float] + /// Mie diameter in units of Angstrom + /// epsilon_k : List[float] + /// Mie energy parameter in units of Kelvin + /// + /// Returns + /// ------- + /// UVCSParameters + #[pyo3(text_signature = "(rep, att, sigma, epsilon_k)")] + #[staticmethod] + fn from_lists( + rep: Vec, + att: Vec, + sigma: Vec, + epsilon_k: Vec, + quantum_correction: Vec>, + ) -> PyResult { + let n = rep.len(); + let pure_records = (0..n) + .map(|i| { + let identifier = Identifier::new( + Some(format!("{}", i).as_str()), + None, + None, + None, + None, + None, + ); + let model_record = UVCSRecord::new( + rep[i], + att[i], + sigma[i], + epsilon_k[i], + quantum_correction[i].as_ref().map(|qc| qc.0.clone()), + ); + PureRecord::new(identifier, 1.0, model_record) + }) + .collect(); + Ok(Self(Arc::new(UVCSParameters::from_records( + pure_records, + None, + )?))) + } + + /// Create UV Theory parameters for pure substance. + /// + /// Parameters + /// ---------- + /// rep : float + /// repulsive exponents + /// att : float + /// attractive exponents + /// sigma : float + /// Mie diameter in units of Angstrom + /// epsilon_k : float + /// Mie energy parameter in units of Kelvin + /// + /// Returns + /// ------- + /// UVCSParameters + /// + /// # Info + /// + /// Molar weight is one. No ideal gas contribution is considered. + #[pyo3(text_signature = "(rep, att, sigma, epsilon_k)")] + #[staticmethod] + fn new_simple(rep: f64, att: f64, sigma: f64, epsilon_k: f64) -> PyResult { + Ok(Self(Arc::new(UVCSParameters::new_simple( + rep, att, sigma, epsilon_k, + )?))) + } + + /// Print effective parameters + fn print_effective_parameters(&self, temperature: f64) -> String { + self.0.print_effective_parameters(temperature) + } + + fn _repr_markdown_(&self) -> String { + self.0.to_markdown() + } + + fn __repr__(&self) -> PyResult { + Ok(self.0.to_string()) + } +} + +impl_pure_record!(UVCSRecord, PyUVCSRecord); +impl_parameter!( + UVCSParameters, + PyUVCSParameters, + PyUVCSRecord, + PyUVCSBinaryRecord +); + +#[pymodule] +pub fn uvcstheory(m: &Bound<'_, PyModule>) -> PyResult<()> { + m.add_class::()?; + m.add_class::()?; + + m.add_class::()?; + m.add_class::()?; + m.add_class::()?; + m.add_class::()?; + m.add_class::()?; + m.add_class::()?; + Ok(()) +} diff --git a/examples/uvcs/example.ipynb b/examples/uvcs/example.ipynb new file mode 100644 index 000000000..526a646c4 --- /dev/null +++ b/examples/uvcs/example.ipynb @@ -0,0 +1,149 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 51, + "id": "efe4b0ce", + "metadata": { + "vscode": { + "languageId": "plaintext" + } + }, + "outputs": [], + "source": [ + "import feos\n", + "import si_units as si\n", + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "import matplotlib.pyplot as plt" + ] + }, + { + "cell_type": "code", + "execution_count": 88, + "id": "55b1809a-7428-42ee-9b6d-e5074438acd6", + "metadata": {}, + "outputs": [], + "source": [ + "thijs = dict(\n", + " sigma=2.7362991828156673,\n", + " epsilon_k=5.390493085958323,\n", + " rep=9.008494804971958,\n", + " att=6.0,\n", + ")\n", + "\n", + "ailo = dict(sigma=2.7443, epsilon_k=5.4195, rep=9, att=6, c_sigma=[1.0]*3, c_epsilon_k=[1.0]*3, c_rep=[1.0]*5)\n", + "vrqmie_ailo = dict(m=1.0, sigma=2.7443, epsilon_k=5.4195, lr=9, la=6, fh=1)" + ] + }, + { + "cell_type": "code", + "execution_count": 89, + "id": "a4a7ed53-c58a-47b3-98ec-223e3940a584", + "metadata": {}, + "outputs": [], + "source": [ + "vrq_pr = feos.PureRecord(identifier=feos.Identifier(\"helium\"), molarweight=4.002602, **vrqmie_ailo)\n", + "pr = feos.PureRecord(identifier=feos.Identifier(\"helium\"), molarweight=4.002602, **ailo)" + ] + }, + { + "cell_type": "code", + "execution_count": 90, + "id": "71b7acc7-813d-4e38-be80-7b8b6f60ce07", + "metadata": {}, + "outputs": [], + "source": [ + "cs_model = feos.EquationOfState.uvcs(feos.Parameters.new_pure(pr))\n", + "vrq_model = feos.EquationOfState.saftvrqmie(feos.Parameters.new_pure(vrq_pr))" + ] + }, + { + "cell_type": "code", + "execution_count": 91, + "id": "3ede35c4-9c87-4cbb-9b34-f4b06071da01", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 27.9 ms, sys: 1.31 ms, total: 29.3 ms\n", + "Wall time: 31.6 ms\n" + ] + } + ], + "source": [ + "%%time\n", + "df_cs = feos.PhaseDiagram.pure(cs_model, min_temperature=2*si.KELVIN, npoints=250).to_dict(feos.Contributions.Residual)" + ] + }, + { + "cell_type": "code", + "execution_count": 92, + "id": "9dd9a88d-973c-4b6b-849d-674832304be1", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 113 ms, sys: 1.46 ms, total: 114 ms\n", + "Wall time: 115 ms\n" + ] + } + ], + "source": [ + "%%time\n", + "df_vrq = feos.PhaseDiagram.pure(vrqmie_model, min_temperature=2*si.KELVIN, npoints=250).to_dict(feos.Contributions.Residual)" + ] + }, + { + "cell_type": "code", + "execution_count": 93, + "id": "495f6b33-23f2-4162-8e68-62e8eaabf708", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "plt.plot(df_cs[\"mass density liquid\"], df_cs[\"temperature\"], 'k', label=\"CS\")\n", + "plt.plot(df_cs[\"mass density vapor\"], df_cs[\"temperature\"], 'k')\n", + "plt.plot(df_vrq[\"mass density liquid\"], df_vrq[\"temperature\"], 'r', label=\"VRQ\")\n", + "plt.plot(df_vrq[\"mass density vapor\"], df_vrq[\"temperature\"], 'r')\n", + "plt.legend();" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/py-feos/Cargo.toml b/py-feos/Cargo.toml index e272ccdbd..42c78f892 100644 --- a/py-feos/Cargo.toml +++ b/py-feos/Cargo.toml @@ -51,6 +51,7 @@ pcsaft = ["feos/pcsaft"] epcsaft = ["feos/epcsaft"] gc_pcsaft = ["feos/gc_pcsaft"] uvtheory = ["feos/uvtheory"] +uvcs = ["feos/uvcs"] pets = ["feos/pets"] saftvrqmie = ["feos/saftvrqmie"] saftvrmie = ["feos/saftvrmie"] @@ -63,6 +64,7 @@ all_models = [ "epcsaft", "gc_pcsaft", "uvtheory", + "uvcs", "pets", "saftvrqmie", "saftvrmie", diff --git a/py-feos/src/eos/mod.rs b/py-feos/src/eos/mod.rs index 86b6a1447..6032aeea5 100644 --- a/py-feos/src/eos/mod.rs +++ b/py-feos/src/eos/mod.rs @@ -27,6 +27,8 @@ mod saftvrmie; mod saftvrqmie; #[cfg(feature = "uvtheory")] mod uvtheory; +#[cfg(feature = "uvcs")] +mod uvcs; /// Collection of equations of state. #[pyclass(name = "EquationOfState")] @@ -34,7 +36,6 @@ pub struct PyEquationOfState(pub Arc, Residua #[pymethods] impl PyEquationOfState { - #[getter] fn get_parameters<'py>(&self, py: Python<'py>) -> IndexMap> { let pure = self.0.pure_parameters(); let binary = self.0.binary_parameters(); diff --git a/py-feos/src/eos/uvcs.rs b/py-feos/src/eos/uvcs.rs new file mode 100644 index 000000000..9bdf7d913 --- /dev/null +++ b/py-feos/src/eos/uvcs.rs @@ -0,0 +1,36 @@ +use super::PyEquationOfState; +use crate::ideal_gas::IdealGasModel; +use crate::parameter::PyParameters; +use crate::residual::ResidualModel; +use feos::uvcs::UVCSTheory; +use feos_core::{EquationOfState, ResidualDyn}; +use pyo3::prelude::*; +use std::sync::Arc; + +#[pymethods] +impl PyEquationOfState { + /// UV-Theory equation of state using effective corresponding states parameters. + /// + /// Parameters + /// ---------- + /// parameters : Parameters + /// The parameters of the UV-theory equation of state to use. + /// max_eta : float, optional + /// Maximum packing fraction. Defaults to 0.5. + /// + /// Returns + /// ------- + /// EquationOfState + /// The UV-Theory equation of state that can be used to compute thermodynamic + /// states. + #[staticmethod] + #[pyo3( + signature = (parameters, max_eta=0.5), + )] + fn uvcs(parameters: PyParameters, max_eta: f64) -> PyResult { + let residual = + ResidualModel::UVCSTheory(UVCSTheory::with_options(parameters.try_convert()?, max_eta)); + let ideal_gas = vec![IdealGasModel::NoModel; residual.components()]; + Ok(Self(Arc::new(EquationOfState::new(ideal_gas, residual)))) + } +} diff --git a/py-feos/src/residual.rs b/py-feos/src/residual.rs index edb93c0c8..418593000 100644 --- a/py-feos/src/residual.rs +++ b/py-feos/src/residual.rs @@ -57,6 +57,10 @@ pub enum ResidualModel { #[implement(molar_weight, parameter_info)] UVTheory(feos::uvtheory::UVTheory), + #[cfg(feature = "uvcs")] + #[implement(molar_weight, parameter_info)] + UVCSTheory(feos::uvcs::UVCSTheory), + #[cfg(feature = "multiparameter")] #[implement(molar_weight)] MultiParameter(feos::multiparameter::MultiParameter), From 2fa1afa50cde243e391cfeebc160b0c3c3f707bb Mon Sep 17 00:00:00 2001 From: Gernot Bauer Date: Wed, 19 Nov 2025 12:04:14 +0100 Subject: [PATCH 2/2] Added parameter optimization example --- examples/uvcs/data/NIST/Argon_aux.txt | 3 + examples/uvcs/data/NIST/Argon_sat_NIST.txt | 269 ++++ examples/uvcs/data/NIST/Helium_aux_NIST.txt | 3 + examples/uvcs/data/NIST/Helium_sat_NIST.txt | 123 ++ examples/uvcs/data/NIST/Hydrogen_aux.txt | 3 + examples/uvcs/data/NIST/Hydrogen_sat_NIST.txt | 155 ++ examples/uvcs/data/NIST/Krypton_aux.txt | 2 + examples/uvcs/data/NIST/Krypton_sat_NIST.txt | 377 +++++ examples/uvcs/data/NIST/Methane_aux.txt | 3 + examples/uvcs/data/NIST/Methane_sat_NIST.txt | 402 +++++ examples/uvcs/data/NIST/Neon_aux.txt | 3 + examples/uvcs/data/NIST/Neon_sat_NIST.txt | 161 ++ .../uvcs/data/helium_data/nist_isotherms.txt | 302 ++++ examples/uvcs/data/helium_data/nist_vle.txt | 62 + examples/uvcs/data/hydrogen_data/nist_vle.txt | 40 + examples/uvcs/parameter_adjustment.ipynb | 1304 +++++++++++++++++ 16 files changed, 3212 insertions(+) create mode 100644 examples/uvcs/data/NIST/Argon_aux.txt create mode 100644 examples/uvcs/data/NIST/Argon_sat_NIST.txt create mode 100644 examples/uvcs/data/NIST/Helium_aux_NIST.txt create mode 100644 examples/uvcs/data/NIST/Helium_sat_NIST.txt create mode 100644 examples/uvcs/data/NIST/Hydrogen_aux.txt create mode 100644 examples/uvcs/data/NIST/Hydrogen_sat_NIST.txt create mode 100644 examples/uvcs/data/NIST/Krypton_aux.txt create mode 100644 examples/uvcs/data/NIST/Krypton_sat_NIST.txt create mode 100644 examples/uvcs/data/NIST/Methane_aux.txt create mode 100644 examples/uvcs/data/NIST/Methane_sat_NIST.txt create mode 100644 examples/uvcs/data/NIST/Neon_aux.txt create mode 100644 examples/uvcs/data/NIST/Neon_sat_NIST.txt create mode 100644 examples/uvcs/data/helium_data/nist_isotherms.txt create mode 100644 examples/uvcs/data/helium_data/nist_vle.txt create mode 100644 examples/uvcs/data/hydrogen_data/nist_vle.txt create mode 100644 examples/uvcs/parameter_adjustment.ipynb diff --git a/examples/uvcs/data/NIST/Argon_aux.txt b/examples/uvcs/data/NIST/Argon_aux.txt new file mode 100644 index 000000000..7c7a51d35 --- /dev/null +++ b/examples/uvcs/data/NIST/Argon_aux.txt @@ -0,0 +1,3 @@ +Critical temperature (Tc) 150.687 K +Critical pressure (Pc) 4.8630 MPa +Critical density (Dc) 535.599 kg/m3 diff --git a/examples/uvcs/data/NIST/Argon_sat_NIST.txt b/examples/uvcs/data/NIST/Argon_sat_NIST.txt new file mode 100644 index 000000000..8a9b46139 --- /dev/null +++ b/examples/uvcs/data/NIST/Argon_sat_NIST.txt @@ -0,0 +1,269 @@ +Temperature (K) Pressure (MPa) Density (kg/m3) Volume (m3/kg) Internal Energy (kJ/mol) Enthalpy (kJ/mol) Entropy (J/mol*K) Cv (J/mol*K) Cp (J/mol*K) Sound Spd. 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000000000..c2991cca3 --- /dev/null +++ b/examples/uvcs/data/NIST/Helium_aux_NIST.txt @@ -0,0 +1,3 @@ +Critical temperature (Tc) 5.1953 K +Critical pressure (Pc) 0.22832 MPa +Critical density (Dc) 69.5800 kg/m3 diff --git a/examples/uvcs/data/NIST/Helium_sat_NIST.txt b/examples/uvcs/data/NIST/Helium_sat_NIST.txt new file mode 100644 index 000000000..22addab29 --- /dev/null +++ b/examples/uvcs/data/NIST/Helium_sat_NIST.txt @@ -0,0 +1,123 @@ +Temperature (K) Pressure (MPa) Density (kg/m3) Volume (m3/kg) Internal Energy (kJ/mol) Enthalpy (kJ/mol) Entropy (J/mol*K) Cv (J/mol*K) Cp (J/mol*K) Sound Spd. 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+Critical pressure (Pc) 4.5992 MPa +Critical density (Dc) 162.66 kg/m3 \ No newline at end of file diff --git a/examples/uvcs/data/NIST/Methane_sat_NIST.txt b/examples/uvcs/data/NIST/Methane_sat_NIST.txt new file mode 100644 index 000000000..b611a0da2 --- /dev/null +++ b/examples/uvcs/data/NIST/Methane_sat_NIST.txt @@ -0,0 +1,402 @@ + +Temperature (K) Pressure (MPa) Density (kg/m3) Volume (m3/kg) Internal Energy (kJ/mol) Enthalpy (kJ/mol) Entropy (J/mol*K) Cv (J/mol*K) Cp (J/mol*K) Sound Spd. 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a/examples/uvcs/data/NIST/Neon_aux.txt b/examples/uvcs/data/NIST/Neon_aux.txt new file mode 100644 index 000000000..3dc4fb8e5 --- /dev/null +++ b/examples/uvcs/data/NIST/Neon_aux.txt @@ -0,0 +1,3 @@ +Critical temperature (Tc) 44.4 K +Critical pressure (Pc) 2.66163 MPa +Critical density (Dc) 486. kg/m3 \ No newline at end of file diff --git a/examples/uvcs/data/NIST/Neon_sat_NIST.txt b/examples/uvcs/data/NIST/Neon_sat_NIST.txt new file mode 100644 index 000000000..acad3bbc2 --- /dev/null +++ b/examples/uvcs/data/NIST/Neon_sat_NIST.txt @@ -0,0 +1,161 @@ +Temperature (K) Pressure (MPa) Density (kg/m3) Volume (m3/kg) Internal Energy (kJ/mol) Enthalpy (kJ/mol) Entropy (J/mol*K) Cv (J/mol*K) Cp (J/mol*K) Sound Spd. 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a/examples/uvcs/data/helium_data/nist_isotherms.txt b/examples/uvcs/data/helium_data/nist_isotherms.txt new file mode 100644 index 000000000..2ddc875c7 --- /dev/null +++ b/examples/uvcs/data/helium_data/nist_isotherms.txt @@ -0,0 +1,302 @@ +Temperature (K) Pressure (MPa) Density (l, kg/m3) Volume (l, m3/kg) Internal Energy (l, kJ/mol) Enthalpy (l, kJ/mol) Entropy (l, J/mol*K) Cv (l, J/mol*K) Cp (l, J/mol*K) Sound Spd. (l, m/s) Joule-Thomson (l, K/MPa) Viscosity (l, Pa*s) Therm. Cond. (l, W/m*K) Phase1 +10.000 0.10000 4.9529 0.20190 0.14076 0.22157 40.989 12.477 21.663 184.57 3.0409 2.2582e-06 0.016889 vapor +10.000 0.60000 34.562 0.028934 0.11698 0.18647 23.753 12.370 27.646 183.27 2.4865 2.6871e-06 0.019863 vapor +10.000 0.60000 34.562 0.028934 0.11698 0.18647 23.753 12.370 27.646 183.27 2.4865 2.6871e-06 0.019863 supercritical +10.000 0.60000 34.562 0.028934 0.11698 0.18647 23.753 12.370 27.646 183.27 2.4865 2.6871e-06 0.019863 supercritical +10.000 1.1000 67.351 0.014848 0.093717 0.15909 16.959 12.090 30.845 203.02 1.3546 3.1563e-06 0.023597 supercritical +10.000 1.6000 94.011 0.010637 0.076699 0.14482 13.053 11.900 28.997 236.56 0.53417 3.6268e-06 0.027202 supercritical +10.000 2.1000 111.96 0.0089319 0.066270 0.14135 10.769 11.787 25.610 270.76 0.016299 4.0564e-06 0.030402 supercritical +10.000 2.6000 124.64 0.0080234 0.059640 0.14314 9.2590 11.704 23.142 301.40 -0.29331 4.4522e-06 0.033262 supercritical +10.000 3.1000 134.23 0.0074497 0.055152 0.14759 8.1596 11.634 21.371 328.74 -0.49806 4.8241e-06 0.035854 supercritical +10.000 3.6000 141.91 0.0070467 0.051976 0.15351 7.3036 11.571 20.079 353.08 -0.64067 5.1797e-06 0.038238 supercritical +10.000 4.1000 148.31 0.0067426 0.049661 0.16031 6.6048 11.512 19.100 374.92 -0.74460 5.5248e-06 0.040463 supercritical +10.000 4.6000 153.81 0.0065015 0.047949 0.16766 6.0148 11.457 18.332 394.74 -0.82334 5.8634e-06 0.042562 supercritical +10.000 5.1000 158.64 0.0063035 0.046681 0.17536 5.5042 11.403 17.710 412.90 -0.88492 6.1986e-06 0.044561 supercritical +10.000 5.6000 162.96 0.0061364 0.045751 0.18330 5.0538 11.352 17.193 429.69 -0.93433 6.5323e-06 0.046477 supercritical +10.000 6.1000 166.87 0.0059925 0.045087 0.19140 4.6508 11.303 16.755 445.34 -0.97483 6.8662e-06 0.048323 supercritical +10.000 6.6000 170.46 0.0058666 0.044637 0.19961 4.2859 11.255 16.376 460.01 -1.0086 7.2014e-06 0.050110 supercritical +10.000 7.1000 173.77 0.0057548 0.044363 0.20791 3.9524 11.208 16.045 473.84 -1.0372 7.5389e-06 0.051846 supercritical +10.000 7.6000 176.85 0.0056547 0.044236 0.21625 3.6451 11.163 15.751 486.95 -1.0617 7.8795e-06 0.053537 supercritical +10.000 8.1000 179.73 0.0055640 0.044233 0.22462 3.3601 11.118 15.488 499.41 -1.0829 8.2238e-06 0.055188 supercritical +10.000 8.6000 182.44 0.0054813 0.044337 0.23302 3.0943 11.075 15.250 511.31 -1.1014 8.5725e-06 0.056803 supercritical +10.000 9.1000 185.00 0.0054054 0.044533 0.24142 2.8451 11.033 15.034 522.70 -1.1178 8.9259e-06 0.058387 supercritical +10.000 9.6000 187.43 0.0053353 0.044810 0.24982 2.6105 10.991 14.836 533.65 -1.1323 9.2846e-06 0.059941 supercritical +10.000 10.100 189.75 0.0052702 0.045158 0.25821 2.3889 10.950 14.653 544.19 -1.1452 9.6489e-06 0.061469 supercritical +10.000 10.600 191.95 0.0052096 0.045568 0.26660 2.1788 10.910 14.484 554.36 -1.1569 1.0019e-05 0.062973 supercritical +10.000 11.100 194.07 0.0051528 0.046035 0.27497 1.9790 10.871 14.327 564.20 -1.1674 1.0396e-05 0.064455 supercritical +10.000 11.600 196.10 0.0050995 0.046551 0.28332 1.7885 10.832 14.180 573.73 -1.1769 1.0779e-05 0.065915 supercritical +10.000 12.100 198.05 0.0050493 0.047112 0.29166 1.6064 10.794 14.042 582.98 -1.1856 1.1169e-05 0.067357 supercritical +10.000 12.600 199.93 0.0050018 0.047714 0.29997 1.4321 10.757 13.913 591.97 -1.1935 1.1566e-05 0.068781 supercritical +10.000 13.100 201.74 0.0049569 0.048353 0.30826 1.2647 10.721 13.791 600.72 -1.2008 1.1970e-05 0.070187 supercritical +10.000 13.600 203.49 0.0049142 0.049025 0.31653 1.1038 10.684 13.675 609.25 -1.2075 1.2382e-05 0.071578 supercritical +10.000 14.100 205.19 0.0048735 0.049728 0.32477 0.94885 10.649 13.565 617.57 -1.2136 1.2802e-05 0.072954 supercritical +10.000 14.600 206.83 0.0048348 0.050458 0.33299 0.79936 10.614 13.461 625.69 -1.2193 1.3230e-05 0.074316 supercritical +10.000 15.100 208.43 0.0047978 0.051214 0.34119 0.65495 10.580 13.362 633.64 -1.2246 1.3666e-05 0.075665 supercritical +10.000 15.600 209.98 0.0047623 0.051994 0.34936 0.51526 10.546 13.268 641.42 -1.2295 1.4111e-05 0.077001 supercritical +10.000 16.100 211.49 0.0047284 0.052795 0.35750 0.37997 10.513 13.178 649.03 -1.2340 1.4565e-05 0.078325 supercritical +10.000 16.600 212.96 0.0046958 0.053617 0.36562 0.24877 10.480 13.091 656.50 -1.2383 1.5027e-05 0.079638 supercritical +10.000 17.100 214.39 0.0046644 0.054457 0.37371 0.12141 10.448 13.009 663.82 -1.2422 1.5499e-05 0.080940 supercritical +10.000 17.600 215.78 0.0046343 0.055314 0.38178 -0.0023557 10.416 12.930 671.00 -1.2458 1.5981e-05 0.082231 supercritical +10.000 18.100 217.15 0.0046052 0.056187 0.38982 -0.12275 10.384 12.853 678.06 -1.2493 1.6472e-05 0.083513 supercritical +10.000 18.600 218.48 0.0045771 0.057074 0.39784 -0.23996 10.353 12.780 684.99 -1.2524 1.6972e-05 0.084785 supercritical +10.000 19.100 219.78 0.0045501 0.057976 0.40583 -0.35419 10.323 12.710 691.81 -1.2554 1.7483e-05 0.086048 supercritical +10.000 19.600 221.05 0.0045239 0.058890 0.41379 -0.46560 10.293 12.642 698.51 -1.2582 1.8005e-05 0.087302 supercritical +10.000 20.100 222.30 0.0044985 0.059816 0.42173 -0.57434 10.263 12.577 705.11 -1.2607 1.8537e-05 0.088547 supercritical +8.0000 0.10000 6.3445 0.15762 0.11464 0.17773 36.095 12.487 22.267 163.14 4.0913 1.9345e-06 0.014491 vapor +8.0000 0.60000 52.579 0.019019 0.079485 0.12516 16.882 12.117 35.450 161.41 2.7668 2.5624e-06 0.018786 vapor +8.0000 0.60000 52.579 0.019019 0.079485 0.12516 16.882 12.117 35.450 161.41 2.7668 2.5624e-06 0.018786 supercritical +8.0000 0.60000 52.579 0.019019 0.079485 0.12516 16.882 12.117 35.450 161.41 2.7668 2.5624e-06 0.018786 supercritical +8.0000 1.1000 99.658 0.010034 0.049885 0.094065 9.7004 11.541 31.292 210.09 0.71522 3.3503e-06 0.024385 supercritical +8.0000 1.6000 121.49 0.0082309 0.038171 0.090883 7.0573 11.292 23.844 257.62 -0.14720 3.9577e-06 0.028298 supercritical +8.0000 2.1000 134.37 0.0074422 0.032296 0.094851 5.6029 11.134 20.428 294.65 -0.54453 4.4669e-06 0.031308 supercritical +8.0000 2.6000 143.50 0.0069687 0.028779 0.10130 4.6107 11.000 18.496 325.02 -0.77171 4.9296e-06 0.033844 supercritical +8.0000 3.1000 150.64 0.0066385 0.026496 0.10887 3.8566 10.882 17.237 350.88 -0.91830 5.3686e-06 0.036091 supercritical +8.0000 3.6000 156.54 0.0063882 0.024964 0.11701 3.2469 10.773 16.337 373.54 -1.0210 5.7956e-06 0.038143 supercritical +8.0000 4.1000 161.60 0.0061881 0.023938 0.12549 2.7340 10.672 15.649 393.80 -1.0973 6.2173e-06 0.040052 supercritical +8.0000 4.6000 166.05 0.0060222 0.023274 0.13415 2.2904 10.578 15.100 412.20 -1.1564 6.6378e-06 0.041852 supercritical +8.0000 5.1000 170.04 0.0058809 0.022882 0.14293 1.8992 10.490 14.647 429.12 -1.2037 7.0601e-06 0.043565 supercritical +8.0000 5.6000 173.66 0.0057583 0.022702 0.15177 1.5488 10.406 14.263 444.82 -1.2425 7.4863e-06 0.045208 supercritical +8.0000 6.1000 176.99 0.0056501 0.022692 0.16064 1.2312 10.327 13.932 459.49 -1.2750 7.9179e-06 0.046791 supercritical +8.0000 6.6000 180.07 0.0055535 0.022821 0.16953 0.94054 10.251 13.641 473.29 -1.3026 8.3562e-06 0.048323 supercritical +8.0000 7.1000 182.94 0.0054663 0.023066 0.17841 0.67247 10.179 13.383 486.34 -1.3264 8.8024e-06 0.049811 supercritical +8.0000 7.6000 185.63 0.0053869 0.023408 0.18728 0.42355 10.109 13.151 498.73 -1.3473 9.2573e-06 0.051261 supercritical +8.0000 8.1000 188.18 0.0053142 0.023834 0.19613 0.19112 10.042 12.940 510.55 -1.3656 9.7216e-06 0.052677 supercritical +8.0000 8.6000 190.58 0.0052471 0.024332 0.20495 -0.026982 9.9780 12.748 521.87 -1.3819 1.0196e-05 0.054062 supercritical +8.0000 9.1000 192.87 0.0051848 0.024892 0.21374 -0.23250 9.9158 12.571 532.72 -1.3966 1.0682e-05 0.055420 supercritical +8.0000 9.6000 195.05 0.0051268 0.025508 0.22250 -0.42689 9.8556 12.408 543.16 -1.4098 1.1178e-05 0.056753 supercritical +8.0000 10.100 197.14 0.0050725 0.026172 0.23123 -0.61135 9.7973 12.256 553.24 -1.4217 1.1687e-05 0.058064 supercritical +8.0000 10.600 199.14 0.0050215 0.026880 0.23993 -0.78691 9.7409 12.115 562.98 -1.4327 1.2209e-05 0.059354 supercritical +8.0000 11.100 201.07 0.0049734 0.027627 0.24859 -0.95444 9.6861 11.982 572.40 -1.4426 1.2743e-05 0.060624 supercritical +8.0000 11.600 202.92 0.0049280 0.028408 0.25722 -1.1147 9.6328 11.858 581.55 -1.4518 1.3291e-05 0.061877 supercritical +8.0000 12.100 204.71 0.0048849 0.029220 0.26581 -1.2683 9.5811 11.740 590.43 -1.4603 1.3853e-05 0.063113 supercritical +8.0000 12.600 206.44 0.0048440 0.030061 0.27436 -1.4159 9.5307 11.629 599.08 -1.4681 1.4430e-05 0.064334 supercritical +8.0000 13.100 208.11 0.0048051 0.030927 0.28288 -1.5579 9.4817 11.524 607.49 -1.4754 1.5022e-05 0.065540 supercritical +8.0000 13.600 209.73 0.0047680 0.031817 0.29136 -1.6948 9.4339 11.424 615.70 -1.4822 1.5629e-05 0.066733 supercritical +8.0000 14.100 211.31 0.0047324 0.032728 0.29981 -1.8269 9.3873 11.329 623.71 -1.4885 1.6252e-05 0.067914 supercritical +8.0000 14.600 212.84 0.0046984 0.033659 0.30823 -1.9547 9.3419 11.239 631.54 -1.4943 1.6892e-05 0.069082 supercritical +8.0000 15.100 214.32 0.0046658 0.034608 0.31661 -2.0784 9.2976 11.153 639.20 -1.4998 1.7549e-05 0.070239 supercritical +8.0000 15.600 215.77 0.0046345 0.035573 0.32495 -2.1984 9.2543 11.070 646.69 -1.5049 1.8223e-05 0.071385 supercritical +8.0000 16.100 217.19 0.0046043 0.036554 0.33327 -2.3148 9.2121 10.991 654.03 -1.5097 1.8915e-05 0.072522 supercritical +8.0000 16.600 218.56 0.0045753 0.037548 0.34155 -2.4279 9.1708 10.916 661.23 -1.5142 1.9626e-05 0.073648 supercritical +8.0000 17.100 219.91 0.0045473 0.038555 0.34980 -2.5379 9.1304 10.843 668.28 -1.5184 2.0356e-05 0.074766 supercritical +8.0000 17.600 221.22 0.0045203 0.039575 0.35801 -2.6450 9.0910 10.774 675.21 -1.5223 2.1105e-05 0.075874 supercritical +8.0000 18.100 222.51 0.0044942 0.040605 0.36620 -2.7495 9.0524 10.707 682.01 -1.5260 2.1875e-05 0.076975 supercritical +8.0000 18.600 223.77 0.0044689 0.041646 0.37435 -2.8513 9.0147 10.643 688.69 -1.5294 2.2665e-05 0.078067 supercritical +8.0000 19.100 225.00 0.0044445 0.042696 0.38247 -2.9507 8.9777 10.581 695.26 -1.5327 2.3477e-05 0.079152 supercritical +8.0000 19.600 226.21 0.0044208 0.043755 0.39057 -3.0479 8.9416 10.522 701.72 -1.5357 2.4310e-05 0.080230 supercritical +8.0000 20.100 227.39 0.0043978 0.044822 0.39863 -3.1429 8.9062 10.464 708.07 -1.5385 2.5166e-05 0.081300 supercritical +6.0000 0.10000 9.0147 0.11093 0.087404 0.13180 29.478 12.538 24.028 136.81 6.0612 1.5792e-06 0.011735 vapor +6.0000 0.60000 111.90 0.0089367 0.020825 0.042287 4.9888 10.844 29.850 190.10 0.56691 3.2022e-06 0.022218 vapor +6.0000 0.60000 111.90 0.0089367 0.020825 0.042287 4.9888 10.844 29.850 190.10 0.56691 3.2022e-06 0.022218 supercritical +6.0000 0.60000 111.90 0.0089367 0.020825 0.042287 4.9888 10.844 29.850 190.10 0.56691 3.2022e-06 0.022218 supercritical +6.0000 1.1000 133.71 0.0074789 0.010978 0.043906 2.5747 10.397 18.807 253.89 -0.64490 4.0344e-06 0.025789 supercritical +6.0000 1.6000 144.89 0.0069020 0.0071261 0.051327 1.4226 10.138 15.926 293.46 -1.0445 4.6707e-06 0.028383 supercritical +6.0000 2.1000 152.80 0.0065446 0.0050715 0.060082 0.64290 9.9172 14.455 324.21 -1.2556 5.2519e-06 0.030504 supercritical +6.0000 2.6000 159.05 0.0062872 0.0039057 0.069336 0.047150 9.7217 13.510 349.96 -1.3900 5.8128e-06 0.032357 supercritical +6.0000 3.1000 164.29 0.0060870 0.0032737 0.078801 -0.43772 9.5460 12.827 372.40 -1.4848 6.3681e-06 0.034036 supercritical +6.0000 3.6000 168.82 0.0059235 0.0029989 0.088353 -0.84802 9.3866 12.299 392.44 -1.5563 6.9258e-06 0.035590 supercritical +6.0000 4.1000 172.84 0.0057857 0.0029801 0.097927 -1.2046 9.2407 11.871 410.62 -1.6128 7.4911e-06 0.037050 supercritical +6.0000 4.6000 176.47 0.0056667 0.0031537 0.10749 -1.5204 9.1063 11.512 427.34 -1.6589 8.0673e-06 0.038435 supercritical +6.0000 5.1000 179.79 0.0055622 0.0034773 0.11702 -1.8043 8.9817 11.205 442.84 -1.6975 8.6572e-06 0.039760 supercritical +6.0000 5.6000 182.85 0.0054690 0.0039209 0.12651 -2.0625 8.8657 10.938 457.34 -1.7305 9.2629e-06 0.041033 supercritical +6.0000 6.1000 185.70 0.0053851 0.0044626 0.13595 -2.2994 8.7573 10.701 470.98 -1.7591 9.8863e-06 0.042264 supercritical +6.0000 6.6000 188.37 0.0053088 0.0050859 0.14533 -2.5185 8.6556 10.489 483.88 -1.7843 1.0529e-05 0.043458 supercritical +6.0000 7.1000 190.88 0.0052389 0.0057780 0.15466 -2.7225 8.5599 10.298 496.14 -1.8066 1.1192e-05 0.044619 supercritical +6.0000 7.6000 193.26 0.0051744 0.0065289 0.16393 -2.9135 8.4697 10.123 507.83 -1.8266 1.1877e-05 0.045751 supercritical +6.0000 8.1000 195.52 0.0051146 0.0073304 0.17315 -3.0930 8.3844 9.9641 519.01 -1.8445 1.2585e-05 0.046857 supercritical +6.0000 8.6000 197.67 0.0050588 0.0081761 0.18231 -3.2626 8.3035 9.8174 529.74 -1.8608 1.3318e-05 0.047941 supercritical +6.0000 9.1000 199.74 0.0050066 0.0090603 0.19142 -3.4234 8.2269 9.6818 540.07 -1.8756 1.4076e-05 0.049004 supercritical +6.0000 9.6000 201.71 0.0049576 0.0099786 0.20047 -3.5762 8.1540 9.5560 550.02 -1.8892 1.4862e-05 0.050048 supercritical +6.0000 10.100 203.61 0.0049113 0.010927 0.20947 -3.7220 8.0847 9.4388 559.64 -1.9015 1.5675e-05 0.051074 supercritical +6.0000 10.600 205.44 0.0048676 0.011902 0.21842 -3.8615 8.0186 9.3293 568.95 -1.9129 1.6517e-05 0.052085 supercritical +6.0000 11.100 207.21 0.0048261 0.012902 0.22732 -3.9951 7.9556 9.2268 577.98 -1.9233 1.7390e-05 0.053081 supercritical +6.0000 11.600 208.92 0.0047866 0.013923 0.23617 -4.1235 7.8954 9.1306 586.74 -1.9328 1.8294e-05 0.054063 supercritical +6.0000 12.100 210.57 0.0047490 0.014964 0.24497 -4.2471 7.8380 9.0402 595.26 -1.9416 1.9232e-05 0.055032 supercritical +6.0000 12.600 212.17 0.0047132 0.016022 0.25372 -4.3663 7.7830 8.9550 603.56 -1.9497 2.0203e-05 0.055990 supercritical +6.0000 13.100 213.73 0.0046788 0.017096 0.26243 -4.4814 7.7304 8.8747 611.64 -1.9571 2.1210e-05 0.056937 supercritical +6.0000 13.600 215.24 0.0046459 0.018185 0.27109 -4.5928 7.6801 8.7988 619.52 -1.9639 2.2254e-05 0.057873 supercritical +6.0000 14.100 216.71 0.0046144 0.019288 0.27971 -4.7008 7.6319 8.7271 627.22 -1.9701 2.3335e-05 0.058799 supercritical +6.0000 14.600 218.15 0.0045840 0.020402 0.28828 -4.8055 7.5857 8.6592 634.74 -1.9758 2.4457e-05 0.059716 supercritical +6.0000 15.100 219.55 0.0045548 0.021528 0.29682 -4.9073 7.5414 8.5949 642.09 -1.9810 2.5619e-05 0.060625 supercritical +6.0000 15.600 220.91 0.0045266 0.022663 0.30531 -5.0064 7.4989 8.5340 649.29 -1.9857 2.6824e-05 0.061525 supercritical +6.0000 16.100 222.25 0.0044995 0.023809 0.31376 -5.1028 7.4581 8.4762 656.33 -1.9899 2.8072e-05 0.062418 supercritical +6.0000 16.600 223.55 0.0044732 0.024962 0.32218 -5.1969 7.4190 8.4213 663.24 -1.9937 2.9366e-05 0.063303 supercritical +6.0000 17.100 224.83 0.0044478 0.026124 0.33055 -5.2887 7.3814 8.3693 670.01 -1.9971 3.0708e-05 0.064182 supercritical +6.0000 17.600 226.08 0.0044232 0.027293 0.33889 -5.3784 7.3454 8.3199 676.65 -2.0000 3.2098e-05 0.065053 supercritical +6.0000 18.100 227.30 0.0043994 0.028469 0.34719 -5.4661 7.3108 8.2729 683.17 -2.0026 3.3539e-05 0.065919 supercritical +6.0000 18.600 228.50 0.0043763 0.029652 0.35546 -5.5520 7.2775 8.2284 689.57 -2.0049 3.5032e-05 0.066778 supercritical +6.0000 19.100 229.68 0.0043538 0.030840 0.36369 -5.6361 7.2456 8.1861 695.85 -2.0067 3.6580e-05 0.067632 supercritical +6.0000 19.600 230.84 0.0043320 0.032033 0.37189 -5.7186 7.2149 8.1459 702.03 -2.0083 3.8184e-05 0.068481 supercritical +6.0000 20.100 231.97 0.0043108 0.033232 0.38005 -5.7995 7.1855 8.1078 708.11 -2.0094 3.9846e-05 0.069324 supercritical +20.000 0.10000 2.4111 0.41474 0.26762 0.43363 55.713 12.475 20.990 263.95 1.0814 3.5816e-06 0.026198 vapor +20.000 0.60000 14.548 0.068739 0.25764 0.42272 40.331 12.492 22.010 269.10 0.94719 3.7802e-06 0.027607 vapor +20.000 0.60000 14.548 0.068739 0.25764 0.42272 40.331 12.492 22.010 269.10 0.94719 3.7802e-06 0.027607 supercritical +20.000 0.60000 14.548 0.068739 0.25764 0.42272 40.331 12.492 22.010 269.10 0.94719 3.7802e-06 0.027607 supercritical +20.000 1.1000 26.661 0.037507 0.24783 0.41297 34.842 12.507 22.947 276.38 0.78068 3.9755e-06 0.029456 supercritical +20.000 1.6000 38.455 0.026004 0.23851 0.40504 31.342 12.521 23.625 286.11 0.57691 4.1660e-06 0.031343 supercritical +20.000 2.1000 49.637 0.020146 0.23002 0.39936 28.777 12.530 24.018 297.67 0.38384 4.3501e-06 0.033133 supercritical +20.000 2.6000 60.072 0.016647 0.22244 0.39568 26.765 12.538 24.248 310.11 0.23289 4.5284e-06 0.034811 supercritical +20.000 3.1000 69.753 0.014336 0.21569 0.39358 25.117 12.548 24.384 323.05 0.11620 4.7025e-06 0.036409 supercritical +20.000 3.6000 78.698 0.012707 0.20968 0.39278 23.729 12.562 24.414 336.45 0.017277 4.8739e-06 0.037965 supercritical +20.000 4.1000 86.930 0.011504 0.20434 0.39312 22.537 12.580 24.335 350.22 -0.070964 5.0429e-06 0.039509 supercritical +20.000 4.6000 94.486 0.010584 0.19960 0.39446 21.501 12.599 24.174 364.13 -0.14925 5.2101e-06 0.041058 supercritical +20.000 5.1000 101.42 0.0098600 0.19541 0.39668 20.591 12.620 23.962 378.01 -0.21768 5.3755e-06 0.042623 supercritical 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6.4558e-06 0.047334 supercritical +50.000 1.1000 10.346 0.096653 0.63629 1.0618 54.775 12.521 21.120 428.63 -0.12666 6.5502e-06 0.048189 supercritical +50.000 1.6000 14.885 0.067181 0.63306 1.0633 51.599 12.543 21.255 434.55 -0.14899 6.6434e-06 0.049137 supercritical +50.000 2.1000 19.320 0.051760 0.62994 1.0650 49.281 12.566 21.379 440.58 -0.17139 6.7354e-06 0.050126 supercritical +50.000 2.6000 23.650 0.042284 0.62692 1.0670 47.451 12.589 21.492 446.74 -0.19393 6.8263e-06 0.051128 supercritical +50.000 3.1000 27.874 0.035876 0.62402 1.0692 45.939 12.612 21.593 452.99 -0.21644 6.9161e-06 0.052124 supercritical +50.000 3.6000 31.993 0.031257 0.62124 1.0716 44.649 12.635 21.681 459.35 -0.23860 7.0047e-06 0.053104 supercritical +50.000 4.1000 36.007 0.027773 0.61858 1.0743 43.525 12.658 21.759 465.77 -0.26004 7.0922e-06 0.054063 supercritical +50.000 4.6000 39.917 0.025052 0.61603 1.0773 42.529 12.681 21.827 472.26 -0.28042 7.1786e-06 0.054998 supercritical +50.000 5.1000 43.725 0.022870 0.61360 1.0805 41.635 12.704 21.886 478.77 -0.29948 7.2639e-06 0.055908 supercritical +50.000 5.6000 47.433 0.021082 0.61129 1.0838 40.824 12.727 21.937 485.31 -0.31705 7.3482e-06 0.056793 supercritical +50.000 6.1000 51.044 0.019591 0.60908 1.0874 40.082 12.750 21.982 491.84 -0.33307 7.4315e-06 0.057655 supercritical +50.000 6.6000 54.561 0.018328 0.60698 1.0912 39.399 12.772 22.022 498.36 -0.34758 7.5139e-06 0.058496 supercritical +50.000 7.1000 57.988 0.017245 0.60498 1.0951 38.766 12.794 22.058 504.85 -0.36069 7.5954e-06 0.059319 supercritical +50.000 7.6000 61.326 0.016306 0.60308 1.0991 38.176 12.817 22.090 511.32 -0.37255 7.6761e-06 0.060126 supercritical +50.000 8.1000 64.581 0.015484 0.60126 1.1033 37.623 12.839 22.119 517.76 -0.38333 7.7560e-06 0.060920 supercritical +50.000 8.6000 67.754 0.014759 0.59954 1.1076 37.104 12.860 22.145 524.17 -0.39320 7.8351e-06 0.061703 supercritical +50.000 9.1000 70.849 0.014114 0.59789 1.1120 36.615 12.882 22.168 530.55 -0.40231 7.9135e-06 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0.075799 supercritical +50.000 18.100 115.81 0.0086350 0.57865 1.2042 30.714 13.243 22.193 640.56 -0.50496 9.2321e-06 0.076641 supercritical +50.000 18.600 117.83 0.0084868 0.57802 1.2098 30.483 13.261 22.182 646.32 -0.50835 9.3014e-06 0.077492 supercritical +50.000 19.100 119.81 0.0083463 0.57743 1.2155 30.260 13.279 22.171 652.03 -0.51156 9.3703e-06 0.078352 supercritical +50.000 19.600 121.76 0.0082130 0.57687 1.2212 30.042 13.297 22.160 657.69 -0.51459 9.4389e-06 0.079222 supercritical +50.000 20.100 123.67 0.0080863 0.57635 1.2269 29.830 13.315 22.148 663.31 -0.51745 9.5072e-06 0.080101 supercritical +100.00 0.10000 0.48073 2.0802 1.2671 2.0998 89.264 12.475 20.793 589.26 -0.45474 9.7778e-06 0.073713 vapor +100.00 0.60000 2.8643 0.34913 1.2661 2.1045 74.356 12.489 20.829 593.55 -0.45859 9.8417e-06 0.074180 vapor +100.00 0.60000 2.8643 0.34913 1.2661 2.1045 74.356 12.489 20.829 593.55 -0.45859 9.8417e-06 0.074180 supercritical +100.00 0.60000 2.8643 0.34913 1.2661 2.1045 74.356 12.489 20.829 593.55 -0.45859 9.8417e-06 0.074180 supercritical +100.00 1.1000 5.2148 0.19176 1.2650 2.1093 69.306 12.503 20.863 597.85 -0.46222 9.9048e-06 0.074710 supercritical +100.00 1.6000 7.5329 0.13275 1.2640 2.1141 66.181 12.517 20.895 602.15 -0.46571 9.9672e-06 0.075278 supercritical +100.00 2.1000 9.8191 0.10184 1.2630 2.1190 63.910 12.531 20.927 606.44 -0.46911 1.0029e-05 0.075871 supercritical +100.00 2.6000 12.074 0.082824 1.2620 2.1240 62.125 12.546 20.957 610.73 -0.47245 1.0090e-05 0.076480 supercritical +100.00 3.1000 14.298 0.069941 1.2611 2.1289 60.654 12.560 20.986 615.01 -0.47575 1.0151e-05 0.077099 supercritical +100.00 3.6000 16.492 0.060637 1.2602 2.1339 59.402 12.574 21.013 619.29 -0.47903 1.0210e-05 0.077724 supercritical +100.00 4.1000 18.656 0.053603 1.2593 2.1390 58.312 12.588 21.039 623.57 -0.48230 1.0270e-05 0.078350 supercritical +100.00 4.6000 20.790 0.048099 1.2585 2.1441 57.348 12.602 21.064 627.84 -0.48555 1.0328e-05 0.078977 supercritical +100.00 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-0.51254 1.0832e-05 0.084412 supercritical +100.00 9.6000 40.637 0.024608 1.2516 2.1971 51.169 12.739 21.252 670.20 -0.51507 1.0885e-05 0.084985 supercritical +100.00 10.100 42.483 0.023539 1.2510 2.2026 50.742 12.752 21.266 674.38 -0.51747 1.0939e-05 0.085551 supercritical +100.00 10.600 44.305 0.022571 1.2505 2.2081 50.336 12.765 21.279 678.55 -0.51973 1.0991e-05 0.086111 supercritical +100.00 11.100 46.103 0.021690 1.2500 2.2137 49.949 12.778 21.292 682.70 -0.52187 1.1043e-05 0.086664 supercritical +100.00 11.600 47.880 0.020886 1.2495 2.2192 49.579 12.792 21.304 686.84 -0.52387 1.1095e-05 0.087212 supercritical +100.00 12.100 49.634 0.020147 1.2491 2.2248 49.224 12.805 21.315 690.96 -0.52574 1.1146e-05 0.087754 supercritical +100.00 12.600 51.367 0.019468 1.2486 2.2304 48.884 12.818 21.326 695.07 -0.52749 1.1197e-05 0.088290 supercritical +100.00 13.100 53.078 0.018840 1.2482 2.2361 48.557 12.831 21.337 699.16 -0.52911 1.1248e-05 0.088822 supercritical +100.00 13.600 54.769 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0.093418 supercritical +100.00 18.100 69.119 0.014468 1.2451 2.2933 45.843 12.956 21.424 739.13 -0.53994 1.1735e-05 0.093914 supercritical +100.00 18.600 70.624 0.014160 1.2449 2.2991 45.615 12.968 21.432 743.04 -0.54064 1.1782e-05 0.094407 supercritical +100.00 19.100 72.112 0.013867 1.2447 2.3049 45.392 12.980 21.439 746.94 -0.54130 1.1829e-05 0.094898 supercritical +100.00 19.600 73.584 0.013590 1.2445 2.3107 45.176 12.992 21.445 750.82 -0.54192 1.1875e-05 0.095388 supercritical +100.00 20.100 75.040 0.013326 1.2444 2.3165 44.964 13.004 21.452 754.69 -0.54250 1.1922e-05 0.095876 supercritical +200.00 0.10000 0.24053 4.1576 2.5146 4.1787 103.67 12.473 20.787 832.70 -0.60440 1.5142e-05 0.11798 vapor +200.00 0.60000 1.4379 0.69546 2.5148 4.1850 88.778 12.481 20.793 835.60 -0.60424 1.5179e-05 0.11838 vapor +200.00 0.60000 1.4379 0.69546 2.5148 4.1850 88.778 12.481 20.793 835.60 -0.60424 1.5179e-05 0.11838 supercritical +200.00 0.60000 1.4379 0.69546 2.5148 4.1850 88.778 12.481 20.793 835.60 -0.60424 1.5179e-05 0.11838 supercritical +200.00 1.1000 2.6266 0.38072 2.5150 4.1912 83.739 12.488 20.798 838.50 -0.60404 1.5216e-05 0.11878 supercritical +200.00 1.6000 3.8067 0.26270 2.5152 4.1975 80.625 12.496 20.803 841.39 -0.60383 1.5253e-05 0.11918 supercritical +200.00 2.1000 4.9783 0.20087 2.5154 4.2038 78.365 12.503 20.809 844.27 -0.60360 1.5289e-05 0.11958 supercritical +200.00 2.6000 6.1416 0.16282 2.5156 4.2101 76.590 12.511 20.814 847.14 -0.60337 1.5325e-05 0.11998 supercritical +200.00 3.1000 7.2966 0.13705 2.5158 4.2164 75.129 12.518 20.819 850.01 -0.60312 1.5360e-05 0.12038 supercritical +200.00 3.6000 8.4435 0.11843 2.5161 4.2226 73.887 12.525 20.824 852.87 -0.60287 1.5395e-05 0.12078 supercritical +200.00 4.1000 9.5823 0.10436 2.5163 4.2289 72.806 12.533 20.828 855.72 -0.60261 1.5430e-05 0.12117 supercritical +200.00 4.6000 10.713 0.093343 2.5166 4.2352 71.851 12.540 20.833 858.56 -0.60236 1.5465e-05 0.12157 supercritical +200.00 5.1000 11.836 0.084487 2.5168 4.2415 70.994 12.547 20.838 861.39 -0.60211 1.5499e-05 0.12196 supercritical +200.00 5.6000 12.951 0.077212 2.5171 4.2477 70.217 12.555 20.842 864.22 -0.60186 1.5533e-05 0.12235 supercritical +200.00 6.1000 14.059 0.071129 2.5173 4.2540 69.507 12.562 20.847 867.04 -0.60161 1.5567e-05 0.12274 supercritical +200.00 6.6000 15.159 0.065968 2.5176 4.2603 68.854 12.569 20.851 869.86 -0.60137 1.5600e-05 0.12312 supercritical +200.00 7.1000 16.251 0.061533 2.5179 4.2665 68.247 12.576 20.855 872.66 -0.60113 1.5634e-05 0.12351 supercritical +200.00 7.6000 17.336 0.057682 2.5181 4.2728 67.683 12.584 20.859 875.46 -0.60090 1.5667e-05 0.12389 supercritical +200.00 8.1000 18.414 0.054306 2.5184 4.2791 67.154 12.591 20.863 878.25 -0.60068 1.5699e-05 0.12427 supercritical +200.00 8.6000 19.485 0.051322 2.5187 4.2853 66.657 12.598 20.867 881.04 -0.60046 1.5732e-05 0.12465 supercritical +200.00 9.1000 20.548 0.048666 2.5190 4.2916 66.189 12.605 20.871 883.81 -0.60025 1.5764e-05 0.12503 supercritical +200.00 9.6000 21.605 0.046287 2.5193 4.2979 65.745 12.612 20.875 886.58 -0.60005 1.5796e-05 0.12540 supercritical +200.00 10.100 22.654 0.044142 2.5196 4.3041 65.324 12.619 20.878 889.35 -0.59984 1.5828e-05 0.12578 supercritical +200.00 10.600 23.696 0.042201 2.5199 4.3104 64.924 12.626 20.882 892.10 -0.59965 1.5859e-05 0.12615 supercritical +200.00 11.100 24.732 0.040433 2.5202 4.3167 64.542 12.633 20.885 894.85 -0.59945 1.5890e-05 0.12652 supercritical +200.00 11.600 25.761 0.038818 2.5206 4.3229 64.177 12.640 20.889 897.60 -0.59926 1.5921e-05 0.12689 supercritical +200.00 12.100 26.783 0.037337 2.5209 4.3292 63.827 12.647 20.892 900.33 -0.59908 1.5952e-05 0.12726 supercritical +200.00 12.600 27.799 0.035973 2.5212 4.3354 63.491 12.654 20.895 903.06 -0.59889 1.5983e-05 0.12762 supercritical +200.00 13.100 28.808 0.034713 2.5216 4.3417 63.169 12.661 20.898 905.79 -0.59871 1.6013e-05 0.12799 supercritical +200.00 13.600 29.811 0.033545 2.5219 4.3479 62.859 12.668 20.901 908.50 -0.59853 1.6043e-05 0.12835 supercritical +200.00 14.100 30.807 0.032460 2.5223 4.3542 62.560 12.675 20.904 911.21 -0.59834 1.6073e-05 0.12871 supercritical +200.00 14.600 31.797 0.031450 2.5226 4.3605 62.272 12.682 20.907 913.92 -0.59816 1.6103e-05 0.12907 supercritical +200.00 15.100 32.781 0.030506 2.5230 4.3667 61.993 12.689 20.910 916.61 -0.59797 1.6132e-05 0.12943 supercritical +200.00 15.600 33.758 0.029622 2.5233 4.3730 61.723 12.696 20.913 919.30 -0.59779 1.6162e-05 0.12979 supercritical +200.00 16.100 34.730 0.028794 2.5237 4.3792 61.463 12.703 20.915 921.99 -0.59760 1.6191e-05 0.13014 supercritical +200.00 16.600 35.695 0.028015 2.5241 4.3855 61.210 12.710 20.918 924.66 -0.59740 1.6220e-05 0.13049 supercritical +200.00 17.100 36.655 0.027282 2.5244 4.3917 60.964 12.716 20.921 927.33 -0.59720 1.6249e-05 0.13085 supercritical +200.00 17.600 37.608 0.026590 2.5248 4.3980 60.726 12.723 20.923 930.00 -0.59700 1.6277e-05 0.13120 supercritical +200.00 18.100 38.556 0.025936 2.5252 4.4042 60.494 12.730 20.925 932.66 -0.59679 1.6306e-05 0.13155 supercritical +200.00 18.600 39.498 0.025318 2.5256 4.4104 60.269 12.737 20.928 935.31 -0.59658 1.6334e-05 0.13190 supercritical +200.00 19.100 40.434 0.024731 2.5260 4.4167 60.050 12.743 20.930 937.95 -0.59636 1.6362e-05 0.13224 supercritical +200.00 19.600 41.365 0.024175 2.5264 4.4229 59.837 12.750 20.932 940.59 -0.59614 1.6390e-05 0.13259 supercritical +200.00 20.100 42.290 0.023646 2.5268 4.4292 59.628 12.757 20.935 943.22 -0.59590 1.6417e-05 0.13294 supercritical \ No newline at end of file diff --git a/examples/uvcs/data/helium_data/nist_vle.txt b/examples/uvcs/data/helium_data/nist_vle.txt new file mode 100644 index 000000000..dc6617794 --- /dev/null +++ b/examples/uvcs/data/helium_data/nist_vle.txt @@ -0,0 +1,62 @@ +Temperature (K) Pressure (MPa) Density (l, kg/m3) Volume (l, m3/kg) Internal Energy (l, kJ/mol) Enthalpy (l, kJ/mol) Entropy (l, J/mol*K) Cv (l, J/mol*K) Cp (l, J/mol*K) Sound Spd. (l, m/s) Joule-Thomson (l, K/MPa) Viscosity (l, Pa*s) Therm. Cond. (l, W/m*K) Surf. Tension (l, N/m) Phase1 Density (v, kg/m3) Volume (v, m3/kg) Internal Energy (v, kJ/mol) Enthalpy (v, kJ/mol) Entropy (v, J/mol*K) Cv (v, J/mol*K) Cp (v, J/mol*K) Sound Spd. (v, m/s) Joule-Thomson (v, K/MPa) Viscosity (v, Pa*s) Therm. Cond. (v, W/m*K) Phase2 +2.1768 0.0050393 146.02 0.0068486 -0.027592 -0.027454 -7.7072 12.603 12.630 220.55 -2.1329 3.5730e-06 0.013496 0.00028633 liquid 1.1744 0.85150 0.046318 0.063493 34.073 12.432 21.802 84.380 18.812 5.3759e-07 0.0039781 vapor +2.2268 0.0056835 145.95 0.0068519 -0.026990 -0.026834 -7.4337 11.431 11.528 221.31 -2.2998 3.6182e-06 0.013735 0.00028235 liquid 1.3004 0.76902 0.046829 0.064323 33.503 12.431 21.902 85.153 18.470 5.5325e-07 0.0041090 vapor +2.2768 0.0063821 145.83 0.0068574 -0.026436 -0.026260 -7.1873 10.543 10.738 222.10 -2.4340 3.6546e-06 0.013964 0.00027831 liquid 1.4345 0.69713 0.047332 0.065140 32.957 12.431 22.007 85.906 18.142 5.6886e-07 0.0042356 vapor +2.3268 0.0071374 145.67 0.0068648 -0.025915 -0.025719 -6.9610 9.8690 10.179 222.90 -2.5345 3.6834e-06 0.014183 0.00027419 liquid 1.5770 0.63413 0.047828 0.065944 32.433 12.431 22.118 86.638 17.828 5.8443e-07 0.0043586 vapor +2.3768 0.0079519 145.48 0.0068738 -0.025418 -0.025199 -6.7495 9.3577 9.7933 223.66 -2.6027 3.7056e-06 0.014394 0.00026999 liquid 1.7282 0.57865 0.048316 0.066733 31.930 12.432 22.237 87.349 17.525 5.9999e-07 0.0044787 vapor +2.4268 0.0088283 145.26 0.0068843 -0.024937 -0.024694 -6.5493 8.9712 9.5396 224.34 -2.6420 3.7223e-06 0.014598 0.00026573 liquid 1.8883 0.52957 0.048796 0.067509 31.444 12.433 22.361 88.040 17.235 6.1554e-07 0.0045966 vapor +2.4768 0.0097688 145.01 0.0068962 -0.024467 -0.024198 -6.3574 8.6812 9.3866 224.91 -2.6566 3.7340e-06 0.014794 0.00026140 liquid 2.0577 0.48598 0.049267 0.068269 30.976 12.435 22.493 88.712 16.955 6.3109e-07 0.0047127 vapor +2.5268 0.010776 144.73 0.0069092 -0.024004 -0.023706 -6.1718 8.4661 9.3115 225.35 -2.6507 3.7415e-06 0.014985 0.00025701 liquid 2.2365 0.44712 0.049730 0.069015 30.523 12.438 22.633 89.364 16.686 6.4665e-07 0.0048275 vapor +2.5768 0.011852 144.44 0.0069234 -0.023543 -0.023214 -5.9909 8.3097 9.2972 225.63 -2.6283 3.7454e-06 0.015169 0.00025256 liquid 2.4251 0.41235 0.050184 0.069746 30.085 12.441 22.780 89.996 16.426 6.6223e-07 0.0049412 vapor +2.6268 0.013000 144.12 0.0069386 -0.023082 -0.022721 -5.8135 8.1995 9.3311 225.75 -2.5931 3.7460e-06 0.015348 0.00024805 liquid 2.6238 0.38113 0.050630 0.070461 29.660 12.444 22.935 90.609 16.176 6.7785e-07 0.0050543 vapor +2.6768 0.014221 143.78 0.0069548 -0.022619 -0.022223 -5.6386 8.1258 9.4034 225.71 -2.5479 3.7439e-06 0.015522 0.00024348 liquid 2.8327 0.35301 0.051066 0.071161 29.248 12.448 23.098 91.204 15.935 6.9350e-07 0.0051668 vapor +2.7268 0.015519 143.43 0.0069720 -0.022153 -0.021719 -5.4656 8.0811 9.5070 225.51 -2.4953 3.7393e-06 0.015691 0.00023886 liquid 3.0523 0.32762 0.051493 0.071844 28.847 12.452 23.270 91.779 15.702 7.0921e-07 0.0052791 vapor +2.7768 0.016896 143.06 0.0069902 -0.021681 -0.021209 -5.2939 8.0594 9.6364 225.17 -2.4371 3.7326e-06 0.015855 0.00023419 liquid 3.2828 0.30462 0.051911 0.072511 28.457 12.457 23.451 92.336 15.478 7.2497e-07 0.0053912 vapor +2.8268 0.018353 142.67 0.0070092 -0.021204 -0.020689 -5.1230 8.0560 9.7872 224.69 -2.3748 3.7240e-06 0.016015 0.00022947 liquid 3.5246 0.28372 0.052318 0.073161 28.077 12.463 23.642 92.875 15.261 7.4080e-07 0.0055034 vapor +2.8768 0.019894 142.26 0.0070291 -0.020720 -0.020160 -4.9527 8.0672 9.9564 224.09 -2.3096 3.7137e-06 0.016169 0.00022470 liquid 3.7779 0.26470 0.052716 0.073793 27.706 12.469 23.844 93.395 15.051 7.5670e-07 0.0056158 vapor +2.9268 0.021521 141.84 0.0070500 -0.020227 -0.019620 -4.7825 8.0902 10.142 223.37 -2.2423 3.7019e-06 0.016320 0.00021989 liquid 4.0431 0.24734 0.053103 0.074408 27.344 12.476 24.056 93.898 14.848 7.7268e-07 0.0057284 vapor +2.9768 0.023235 141.41 0.0070717 -0.019727 -0.019069 -4.6123 8.1224 10.341 222.53 -2.1735 3.6888e-06 0.016466 0.00021504 liquid 4.3205 0.23145 0.053480 0.075006 26.990 12.483 24.279 94.382 14.652 7.8876e-07 0.0058413 vapor +3.0268 0.025040 140.96 0.0070944 -0.019218 -0.018507 -4.4420 8.1620 10.553 221.60 -2.1037 3.6746e-06 0.016607 0.00021015 liquid 4.6106 0.21689 0.053846 0.075584 26.644 12.491 24.515 94.848 14.462 8.0493e-07 0.0059546 vapor +3.0768 0.026938 140.49 0.0071180 -0.018699 -0.017932 -4.2712 8.2075 10.777 220.58 -2.0332 3.6593e-06 0.016744 0.00020523 liquid 4.9137 0.20351 0.054202 0.076145 26.305 12.500 24.763 95.297 14.278 8.2120e-07 0.0060684 vapor +3.1268 0.028931 140.01 0.0071425 -0.018171 -0.017344 -4.1000 8.2576 11.013 219.48 -1.9622 3.6431e-06 0.016877 0.00020027 liquid 5.2303 0.19120 0.054545 0.076685 25.972 12.509 25.025 95.728 14.100 8.3759e-07 0.0061828 vapor +3.1768 0.031021 139.51 0.0071680 -0.017632 -0.016742 -3.9281 8.3113 11.260 218.29 -1.8908 3.6261e-06 0.017005 0.00019528 liquid 5.5607 0.17983 0.054878 0.077207 25.645 12.518 25.302 96.141 13.927 8.5411e-07 0.0062977 vapor +3.2268 0.033211 139.00 0.0071945 -0.017083 -0.016126 -3.7555 8.3677 11.518 217.04 -1.8192 3.6083e-06 0.017129 0.00019027 liquid 5.9054 0.16934 0.055198 0.077708 25.324 12.529 25.595 96.536 13.759 8.7075e-07 0.0064133 vapor +3.2768 0.035502 138.47 0.0072219 -0.016523 -0.015496 -3.5820 8.4264 11.787 215.71 -1.7472 3.5898e-06 0.017248 0.00018523 liquid 6.2650 0.15962 0.055506 0.078188 25.008 12.540 25.904 96.914 13.596 8.8754e-07 0.0065296 vapor +3.3268 0.037898 137.92 0.0072505 -0.015951 -0.014851 -3.4076 8.4867 12.068 214.32 -1.6749 3.5708e-06 0.017363 0.00018016 liquid 6.6399 0.15060 0.055802 0.078647 24.697 12.551 26.231 97.274 13.438 9.0447e-07 0.0066467 vapor +3.3768 0.040401 137.36 0.0072801 -0.015368 -0.014190 -3.2322 8.5483 12.360 212.86 -1.6022 3.5511e-06 0.017473 0.00017508 liquid 7.0307 0.14223 0.056084 0.079084 24.390 12.564 26.578 97.616 13.284 9.2156e-07 0.0067646 vapor +3.4268 0.043013 136.78 0.0073109 -0.014772 -0.013514 -3.0557 8.6107 12.666 211.34 -1.5291 3.5309e-06 0.017579 0.00016998 liquid 7.4381 0.13444 0.056353 0.079499 24.087 12.577 26.946 97.940 13.134 9.3881e-07 0.0068834 vapor +3.4768 0.045736 136.19 0.0073429 -0.014164 -0.012820 -2.8780 8.6738 12.986 209.77 -1.4554 3.5103e-06 0.017680 0.00016486 liquid 7.8626 0.12718 0.056608 0.079891 23.788 12.590 27.337 98.247 12.988 9.5624e-07 0.0070031 vapor +3.5268 0.048573 135.57 0.0073761 -0.013544 -0.012110 -2.6989 8.7374 13.320 208.13 -1.3810 3.4892e-06 0.017777 0.00015973 liquid 8.3049 0.12041 0.056849 0.080259 23.492 12.605 27.752 98.536 12.847 9.7386e-07 0.0071277 vapor +3.5768 0.051526 134.94 0.0074107 -0.012910 -0.011382 -2.5185 8.8014 13.670 206.44 -1.3059 3.4677e-06 0.017869 0.00015459 liquid 8.7659 0.11408 0.057075 0.080602 23.198 12.620 28.195 98.807 12.708 9.9168e-07 0.0072505 vapor +3.6268 0.054597 134.29 0.0074466 -0.012262 -0.010635 -2.3366 8.8655 14.037 204.69 -1.2298 3.4457e-06 0.017956 0.00014945 liquid 9.2462 0.10815 0.057285 0.080920 22.907 12.636 28.667 99.061 12.573 1.0097e-06 0.0073748 vapor +3.6768 0.057789 133.62 0.0074840 -0.011601 -0.0098695 -2.1531 8.9299 14.424 202.88 -1.1526 3.4235e-06 0.018038 0.00014430 liquid 9.7469 0.10260 0.057480 0.081211 22.619 12.652 29.171 99.296 12.441 1.0280e-06 0.0075006 vapor +3.7268 0.061105 132.93 0.0075229 -0.010924 -0.0090843 -1.9679 8.9944 14.831 201.01 -1.0741 3.4008e-06 0.018115 0.00013915 liquid 10.269 0.097382 0.057658 0.081475 22.332 12.670 29.712 99.513 12.312 1.0464e-06 0.0076281 vapor +3.7768 0.064546 132.21 0.0075635 -0.010233 -0.0082785 -1.7808 9.0590 15.262 199.07 -0.99422 3.3778e-06 0.018187 0.00013399 liquid 10.813 0.092481 0.057818 0.081711 22.046 12.688 30.291 99.711 12.185 1.0652e-06 0.0077575 vapor +3.8268 0.068116 131.48 0.0076058 -0.0095251 -0.0074515 -1.5918 9.1237 15.718 197.08 -0.91265 3.3544e-06 0.018254 0.00012885 liquid 11.381 0.087868 0.057960 0.081916 21.761 12.707 30.915 99.891 12.061 1.0842e-06 0.0078890 vapor +3.8768 0.071816 130.72 0.0076500 -0.0088012 -0.0066022 -1.4006 9.1887 16.203 195.02 -0.82919 3.3307e-06 0.018317 0.00012370 liquid 11.973 0.083520 0.058083 0.082091 21.477 12.728 31.588 100.05 11.939 1.1034e-06 0.0080229 vapor +3.9268 0.075650 129.94 0.0076962 -0.0080600 -0.0057296 -1.2072 9.2540 16.720 192.89 -0.74361 3.3066e-06 0.018374 0.00011857 liquid 12.592 0.079417 0.058186 0.082234 21.194 12.749 32.315 100.20 11.819 1.1230e-06 0.0081595 vapor +3.9768 0.079620 129.12 0.0077445 -0.0073009 -0.0048328 -1.0113 9.3197 17.273 190.68 -0.65565 3.2822e-06 0.018427 0.00011345 liquid 13.238 0.075540 0.058268 0.082342 20.910 12.772 33.105 100.32 11.700 1.1429e-06 0.0082992 vapor +4.0268 0.083729 128.29 0.0077951 -0.0065228 -0.0039104 -0.81272 9.3858 17.867 188.41 -0.56501 3.2573e-06 0.018475 0.00010834 liquid 13.914 0.071872 0.058328 0.082415 20.625 12.796 33.965 100.42 11.583 1.1631e-06 0.0084423 vapor +4.0768 0.087980 127.42 0.0078483 -0.0057250 -0.0029612 -0.61129 9.4527 18.508 186.05 -0.47137 3.2321e-06 0.018518 0.00010325 liquid 14.621 0.068397 0.058364 0.082449 20.339 12.821 34.904 100.51 11.467 1.1837e-06 0.0085893 vapor +4.1268 0.092375 126.52 0.0079041 -0.0049062 -0.0019837 -0.40676 9.5204 19.202 183.61 -0.37438 3.2065e-06 0.018556 9.8175e-05 liquid 15.361 0.065100 0.058374 0.082444 20.052 12.849 35.935 100.57 11.351 1.2046e-06 0.0087408 vapor +4.1768 0.096917 125.58 0.0079629 -0.0040652 -0.00097619 -0.19884 9.5892 19.958 181.09 -0.27361 3.1804e-06 0.018591 9.3124e-05 liquid 16.137 0.061968 0.058358 0.082397 19.762 12.878 37.071 100.62 11.236 1.2260e-06 0.0088975 vapor +4.2268 0.10161 124.61 0.0080250 -0.0032007 6.3153e-05 0.012778 9.6593 20.784 178.47 -0.16863 3.1539e-06 0.018621 8.8098e-05 liquid 16.953 0.058988 0.058313 0.082304 19.470 12.909 38.330 100.65 11.120 1.2479e-06 0.0090601 vapor +4.2768 0.10646 123.60 0.0080907 -0.0023111 0.0011364 0.22844 9.7312 21.694 175.75 -0.058901 3.1268e-06 0.018647 8.3099e-05 liquid 17.810 0.056150 0.058238 0.082163 19.174 12.943 39.732 100.65 11.003 1.2702e-06 0.0092295 vapor +4.3268 0.11146 122.54 0.0081604 -0.0013946 0.0022460 0.44854 9.8051 22.702 172.92 0.056157 3.0992e-06 0.018670 7.8130e-05 liquid 18.712 0.053442 0.058128 0.081970 18.874 12.979 41.303 100.64 10.885 1.2930e-06 0.0094069 vapor +4.3768 0.11662 121.44 0.0082344 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b/examples/uvcs/data/hydrogen_data/nist_vle.txt @@ -0,0 +1,40 @@ +Temperature (K) Pressure (MPa) Density (l, kg/m3) Volume (l, m3/kg) Internal Energy (l, kJ/kg) Enthalpy (l, kJ/kg) Entropy (l, J/g*K) Cv (l, J/g*K) Cp (l, J/g*K) Sound Spd. (l, m/s) Joule-Thomson (l, K/MPa) Viscosity (l, Pa*s) Therm. Cond. (l, W/m*K) Surf. Tension (l, N/m) Density (v, kg/m3) Volume (v, m3/kg) Internal Energy (v, kJ/kg) Enthalpy (v, kJ/kg) Entropy (v, J/g*K) Cv (v, J/g*K) Cp (v, J/g*K) Sound Spd. (v, m/s) Joule-Thomson (v, K/MPa) Viscosity (v, Pa*s) Therm. Cond. (v, W/m*K) +14.000 0.0075414 76.969 0.012992 -53.720 -53.622 -3.0507 5.1625 7.0312 1268.3 -1.5728 2.5447e-05 0.097633 0.0030248 0.13272 7.5345 343.40 400.22 29.367 6.2449 10.570 307.56 29.101 6.4763e-07 0.010642 +14.500 0.0099458 76.557 0.013062 -50.177 -50.047 -2.8020 5.1885 7.1701 1257.8 -1.5331 2.3918e-05 0.098442 0.0029367 0.16960 5.8963 346.16 404.80 28.567 6.2635 10.634 312.35 27.753 6.7520e-07 0.011117 +15.000 0.012898 76.136 0.013134 -46.557 -46.388 -2.5566 5.2313 7.3386 1247.1 -1.4875 2.2552e-05 0.099195 0.0028487 0.21346 4.6847 348.86 409.28 27.821 6.2814 10.703 316.97 26.514 7.0265e-07 0.011600 +15.500 0.016475 75.706 0.013209 -42.852 -42.634 -2.3135 5.2798 7.5245 1236.3 -1.4393 2.1320e-05 0.099893 0.0027608 0.26503 3.7731 351.49 413.65 27.124 6.2982 10.778 321.42 25.384 7.2999e-07 0.012089 +16.000 0.020755 75.264 0.013287 -39.052 -38.777 -2.0722 5.3287 7.7212 1225.5 -1.3901 2.0202e-05 0.10053 0.0026730 0.32506 3.0763 354.07 417.91 26.471 6.3139 10.860 325.71 24.358 7.5726e-07 0.012588 +16.500 0.025821 74.810 0.013367 -35.156 -34.811 -1.8323 5.3754 7.9257 1214.5 -1.3407 1.9181e-05 0.10112 0.0025853 0.39431 2.5361 356.56 422.05 25.856 6.3287 10.950 329.84 23.425 7.8447e-07 0.013095 +17.000 0.031759 74.345 0.013451 -31.160 -30.733 -1.5936 5.4192 8.1368 1203.4 -1.2913 1.8244e-05 0.10165 0.0024977 0.47356 2.1117 358.98 426.04 25.276 6.3427 11.047 333.81 22.575 8.1165e-07 0.013613 +17.500 0.038656 73.866 0.013538 -27.062 -26.539 -1.3558 5.4602 8.3545 1191.9 -1.2420 1.7381e-05 0.10212 0.0024102 0.56360 1.7743 361.31 429.90 24.726 6.3564 11.155 337.63 21.796 8.3883e-07 0.014142 +18.000 0.046602 73.375 0.013629 -22.859 -22.224 -1.1188 5.4986 8.5793 1180.2 -1.1926 1.6583e-05 0.10253 0.0023229 0.66527 1.5032 363.54 433.59 24.204 6.3701 11.274 341.28 21.079 8.6603e-07 0.014684 +18.500 0.055688 72.869 0.013723 -18.548 -17.784 -0.88236 5.5350 8.8120 1168.1 -1.1431 1.5843e-05 0.10289 0.0022358 0.77942 1.2830 365.68 437.13 23.707 6.3844 11.405 344.78 20.415 8.9330e-07 0.015239 +19.000 0.066006 72.350 0.013822 -14.127 -13.215 -0.64625 5.5700 9.0539 1155.5 -1.0933 1.5154e-05 0.10319 0.0021488 0.90693 1.1026 367.71 440.49 23.233 6.3996 11.551 348.12 19.795 9.2065e-07 0.015808 +19.500 0.077651 71.815 0.013925 -9.5923 -8.5111 -0.41030 5.6038 9.3060 1142.6 -1.0429 1.4511e-05 0.10343 0.0020620 1.0488 0.95352 369.62 443.66 22.778 6.4161 11.712 351.29 19.214 9.4813e-07 0.016393 +20.000 0.090717 71.265 0.014032 -4.9402 -3.6673 -0.17429 5.6369 9.5697 1129.1 -0.99178 1.3910e-05 0.10361 0.0019754 1.2059 0.82929 371.41 446.64 22.341 6.4343 11.892 354.31 18.666 9.7579e-07 0.016996 +20.500 0.10530 70.698 0.014145 -0.16660 1.3228 0.061986 5.6694 9.8463 1115.2 -0.93979 1.3346e-05 0.10374 0.0018890 1.3793 0.72501 373.07 449.42 21.920 6.4544 12.091 357.15 18.146 1.0037e-06 0.017616 +21.000 0.12150 70.115 0.014262 4.7331 6.4659 0.29876 5.7015 10.138 1100.8 -0.88670 1.2815e-05 0.10381 0.0018029 1.5701 0.63688 374.60 451.98 21.514 6.4768 12.312 359.84 17.650 1.0318e-06 0.018256 +21.500 0.13941 69.513 0.014386 9.7638 11.769 0.53625 5.7333 10.445 1085.8 -0.83231 1.2315e-05 0.10382 0.0017170 1.7796 0.56191 375.99 454.32 21.120 6.5017 12.557 362.35 17.177 1.0602e-06 0.018918 +22.000 0.15913 68.893 0.014515 14.931 17.241 0.77471 5.7649 10.771 1070.3 -0.77637 1.1843e-05 0.10378 0.0016314 2.0090 0.49775 377.22 456.43 20.738 6.5292 12.830 364.70 16.723 1.0891e-06 0.019602 +22.500 0.18075 68.253 0.014651 20.241 22.889 1.0144 5.7963 11.119 1054.2 -0.71861 1.1396e-05 0.10367 0.0015462 2.2598 0.44252 378.30 458.28 20.365 6.5594 13.133 366.87 16.286 1.1184e-06 0.020311 +23.000 0.20438 67.592 0.014795 25.700 28.724 1.2556 5.8276 11.490 1037.5 -0.65873 1.0971e-05 0.10351 0.0014612 2.5334 0.39473 379.21 459.88 20.002 6.5927 13.472 368.88 15.864 1.1482e-06 0.021048 +23.500 0.23012 66.908 0.014946 31.317 34.756 1.4986 5.8587 11.888 1020.2 -0.59639 1.0567e-05 0.10329 0.0013767 2.8315 0.35316 379.93 461.21 19.645 6.6290 13.850 370.72 15.456 1.1786e-06 0.021814 +24.000 0.25807 66.199 0.015106 37.099 40.997 1.7436 5.8898 12.319 1002.2 -0.53118 1.0181e-05 0.10300 0.0012926 3.1562 0.31684 380.47 462.24 19.295 6.6685 14.273 372.38 15.061 1.2097e-06 0.022613 +24.500 0.28833 65.465 0.015275 43.056 47.460 1.9912 5.9209 12.786 983.58 -0.46263 9.8120e-06 0.10269 0.0012089 3.5095 0.28494 380.81 462.97 18.951 6.7114 14.750 373.87 14.676 1.2417e-06 0.023448 +25.000 0.32100 64.701 0.015456 49.200 54.161 2.2417 5.9521 13.298 964.22 -0.39020 9.4577e-06 0.10233 0.0011258 3.8938 0.25682 380.93 463.37 18.610 6.7578 15.289 375.20 14.302 1.2746e-06 0.024324 +25.500 0.35618 63.907 0.015648 55.543 61.116 2.4954 5.9836 13.861 944.08 -0.31323 9.1166e-06 0.10191 0.0010432 4.3120 0.23191 380.82 463.42 18.272 6.8079 15.902 376.35 13.936 1.3087e-06 0.025247 +26.000 0.39398 63.079 0.015853 62.100 68.346 2.7531 6.0155 14.487 923.11 -0.23094 8.7872e-06 0.10142 0.00096134 4.7674 0.20976 380.45 463.10 17.936 6.8620 16.603 377.33 13.577 1.3441e-06 0.026222 +26.500 0.43452 62.213 0.016074 68.889 75.873 3.0152 6.0482 15.189 901.24 -0.14238 8.4679e-06 0.10086 0.00088020 5.2637 0.18998 379.81 462.36 17.600 6.9203 17.413 378.14 13.224 1.3809e-06 0.027258 +27.000 0.47789 61.305 0.016312 75.931 83.727 3.2825 6.0820 15.987 878.38 -0.046401 8.1571e-06 0.10023 0.00079991 5.8055 0.17225 378.87 461.18 17.262 6.9832 18.357 378.77 12.875 1.4196e-06 0.028367 +27.500 0.52420 60.349 0.016570 83.253 91.939 3.5559 6.1175 16.905 854.44 0.058449 7.8534e-06 0.099518 0.00072058 6.3983 0.15629 377.59 459.51 16.922 7.0512 19.471 379.24 12.528 1.4603e-06 0.029562 +28.000 0.57359 59.339 0.016852 90.885 100.55 3.8365 6.1552 17.977 829.30 0.17399 7.5551e-06 0.098731 0.00064237 7.0489 0.14187 375.93 457.30 16.577 7.1248 20.804 379.55 12.181 1.5036e-06 0.030863 +28.500 0.62616 58.266 0.017163 98.870 109.62 4.1257 6.1961 19.253 802.80 0.30259 7.2606e-06 0.097856 0.00056548 7.7659 0.12877 373.83 454.46 16.226 7.2048 22.427 379.68 11.832 1.5499e-06 0.032294 +29.000 0.68205 57.119 0.017507 107.26 119.20 4.4253 6.2415 20.807 774.76 0.44733 6.9677e-06 0.096889 0.00049013 8.5601 0.11682 371.24 450.92 15.864 7.2922 24.445 379.64 11.476 1.5999e-06 0.033892 +29.500 0.74139 55.883 0.017894 116.12 129.39 4.7377 6.2931 22.755 744.96 0.61243 6.6743e-06 0.095822 0.00041664 9.4463 0.10586 368.07 446.55 15.489 7.3882 27.021 379.44 11.109 1.6545e-06 0.035708 +30.000 0.80432 54.538 0.018336 125.55 140.30 5.0661 6.3535 25.284 713.07 0.80374 6.3773e-06 0.094649 0.00034541 10.445 0.095744 364.18 441.19 15.096 7.4945 30.425 379.07 10.726 1.7150e-06 0.037817 +30.500 0.87101 53.053 0.018849 135.69 152.11 5.4155 6.4264 28.732 678.68 1.0298 6.0730e-06 0.093371 0.00027702 11.584 0.086327 359.41 434.60 14.677 7.6132 35.133 378.52 10.319 1.7833e-06 0.040340 +31.000 0.94165 51.381 0.019463 146.75 165.08 5.7933 6.5181 33.758 641.21 1.3038 5.7556e-06 0.092009 0.00021230 12.909 0.077463 353.47 426.41 14.223 7.7475 42.069 377.80 9.8735 1.8623e-06 0.043478 +31.500 1.0164 49.443 0.020225 159.10 179.66 6.2124 6.6393 41.858 599.77 1.6474 5.4159e-06 0.090660 0.00015252 14.497 0.068979 345.92 416.03 13.716 7.9017 53.308 376.89 9.3710 1.9571e-06 0.047604 +32.000 1.0957 47.085 0.021238 173.46 196.73 6.6982 6.8110 57.287 552.88 2.1008 5.0369e-06 0.089697 9.9883e-05 16.495 0.060623 335.88 402.30 13.122 8.0826 74.636 375.78 8.7733 2.0781e-06 0.053552 +32.500 1.1797 43.918 0.022769 191.61 218.47 7.3150 7.0859 98.566 497.52 2.7550 4.5769e-06 0.090741 5.8738e-05 19.275 0.051880 321.20 382.40 12.359 8.2996 130.42 374.48 7.9911 2.2517e-06 0.063861 +33.000 1.2693 38.079 0.026261 222.36 255.69 8.3842 7.6982 484.58 423.53 3.9731 3.8464e-06 0.10842 4.0191e-05 24.637 0.040589 291.88 343.40 11.042 8.5381 604.72 373.93 6.6334 2.6162e-06 0.099127 diff --git a/examples/uvcs/parameter_adjustment.ipynb b/examples/uvcs/parameter_adjustment.ipynb new file mode 100644 index 000000000..702651afc --- /dev/null +++ b/examples/uvcs/parameter_adjustment.ipynb @@ -0,0 +1,1304 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 205, + "id": "efe4b0ce", + "metadata": { + "vscode": { + "languageId": "plaintext" + } + }, + "outputs": [], + "source": [ + "import feos\n", + "import si_units as si\n", + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "import matplotlib.pyplot as plt\n", + "from scipy.optimize import least_squares" + ] + }, + { + "cell_type": "code", + "execution_count": 295, + "id": "85de59a8-0621-490a-851c-4a88e6fb8c04", + "metadata": {}, + "outputs": [], + "source": [ + "#Critical temperature (Tc)\t5.1953 K\n", + "#Critical pressure (Pc)\t0.22832 MPa\n", + "#Critical density (Dc)\t69.5800 kg/m3\n", + "\n", + "tc = 5.1953\n", + "\n", + "vle = pd.read_csv(\"data/helium_data/nist_vle.txt\", sep=\"\\t\")\n", + "vle = vle[vle['Temperature (K)'] < 0.9 * tc][11:]\n", + "isotherms = pd.read_csv(\"data/helium_data/nist_isotherms.txt\", sep=\"\\t\")" + ] + }, + { + "cell_type": "code", + "execution_count": 296, + "id": "0954d6cd-2072-4c6d-a281-4e9f6b2d5a81", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Temperature (K)Pressure (MPa)Density (l, kg/m3)Volume (l, m3/kg)Internal Energy (l, kJ/mol)Enthalpy (l, kJ/mol)Entropy (l, J/mol*K)Cv (l, J/mol*K)Cp (l, J/mol*K)Sound Spd. (l, m/s)...Internal Energy (v, kJ/mol)Enthalpy (v, kJ/mol)Entropy (v, J/mol*K)Cv (v, J/mol*K)Cp (v, J/mol*K)Sound Spd. (v, m/s)Joule-Thomson (v, K/MPa)Viscosity (v, Pa*s)Therm. Cond. (v, W/m*K)Phase2
112.72680.015519143.430.006972-0.022153-0.021719-5.46568.08119.5070225.51...0.0514930.07184428.84712.45223.27091.77915.7027.092100e-070.0052791vapor
122.77680.016896143.060.006990-0.021681-0.021209-5.29398.05949.6364225.17...0.0519110.07251128.45712.45723.45192.33615.4787.249700e-070.0053912vapor
132.82680.018353142.670.007009-0.021204-0.020689-5.12308.05609.7872224.69...0.0523180.07316128.07712.46323.64292.87515.2617.408000e-070.0055034vapor
142.87680.019894142.260.007029-0.020720-0.020160-4.95278.06729.9564224.09...0.0527160.07379327.70612.46923.84493.39515.0517.567000e-070.0056158vapor
152.92680.021521141.840.007050-0.020227-0.019620-4.78258.090210.142223.37...0.0531030.07440827.34412.47624.05693.89814.8487.726800e-070.0057284vapor
\n", + "

5 rows × 27 columns

\n", + "
" + ], + "text/plain": [ + " Temperature (K) Pressure (MPa) Density (l, kg/m3) Volume (l, m3/kg) \\\n", + "11 2.7268 0.015519 143.43 0.006972 \n", + "12 2.7768 0.016896 143.06 0.006990 \n", + "13 2.8268 0.018353 142.67 0.007009 \n", + "14 2.8768 0.019894 142.26 0.007029 \n", + "15 2.9268 0.021521 141.84 0.007050 \n", + "\n", + " Internal Energy (l, kJ/mol) Enthalpy (l, kJ/mol) Entropy (l, J/mol*K) \\\n", + "11 -0.022153 -0.021719 -5.4656 \n", + "12 -0.021681 -0.021209 -5.2939 \n", + "13 -0.021204 -0.020689 -5.1230 \n", + "14 -0.020720 -0.020160 -4.9527 \n", + "15 -0.020227 -0.019620 -4.7825 \n", + "\n", + " Cv (l, J/mol*K) Cp (l, J/mol*K) Sound Spd. (l, m/s) ... \\\n", + "11 8.0811 9.5070 225.51 ... \n", + "12 8.0594 9.6364 225.17 ... \n", + "13 8.0560 9.7872 224.69 ... \n", + "14 8.0672 9.9564 224.09 ... \n", + "15 8.0902 10.142 223.37 ... \n", + "\n", + " Internal Energy (v, kJ/mol) Enthalpy (v, kJ/mol) Entropy (v, J/mol*K) \\\n", + "11 0.051493 0.071844 28.847 \n", + "12 0.051911 0.072511 28.457 \n", + "13 0.052318 0.073161 28.077 \n", + "14 0.052716 0.073793 27.706 \n", + "15 0.053103 0.074408 27.344 \n", + "\n", + " Cv (v, J/mol*K) Cp (v, J/mol*K) Sound Spd. (v, m/s) \\\n", + "11 12.452 23.270 91.779 \n", + "12 12.457 23.451 92.336 \n", + "13 12.463 23.642 92.875 \n", + "14 12.469 23.844 93.395 \n", + "15 12.476 24.056 93.898 \n", + "\n", + " Joule-Thomson (v, K/MPa) Viscosity (v, Pa*s) Therm. Cond. (v, W/m*K) \\\n", + "11 15.702 7.092100e-07 0.0052791 \n", + "12 15.478 7.249700e-07 0.0053912 \n", + "13 15.261 7.408000e-07 0.0055034 \n", + "14 15.051 7.567000e-07 0.0056158 \n", + "15 14.848 7.726800e-07 0.0057284 \n", + "\n", + " Phase2 \n", + "11 vapor \n", + "12 vapor \n", + "13 vapor \n", + "14 vapor \n", + "15 vapor \n", + "\n", + "[5 rows x 27 columns]" + ] + }, + "execution_count": 296, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vle.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 297, + "id": "e22a8660-0f66-4a85-90ce-b6963da484ca", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Index(['Temperature (K)', 'Pressure (MPa)', 'Density (l, kg/m3)',\n", + " 'Volume (l, m3/kg)', 'Internal Energy (l, kJ/mol)',\n", + " 'Enthalpy (l, kJ/mol)', 'Entropy (l, J/mol*K)', 'Cv (l, J/mol*K)',\n", + " 'Cp (l, J/mol*K)', 'Sound Spd. (l, m/s)', 'Joule-Thomson (l, K/MPa)',\n", + " 'Viscosity (l, Pa*s)', 'Therm. Cond. (l, W/m*K)',\n", + " 'Surf. Tension (l, N/m)', 'Phase1', 'Density (v, kg/m3)',\n", + " 'Volume (v, m3/kg)', 'Internal Energy (v, kJ/mol)',\n", + " 'Enthalpy (v, kJ/mol)', 'Entropy (v, J/mol*K)', 'Cv (v, J/mol*K)',\n", + " 'Cp (v, J/mol*K)', 'Sound Spd. (v, m/s)', 'Joule-Thomson (v, K/MPa)',\n", + " 'Viscosity (v, Pa*s)', 'Therm. Cond. (v, W/m*K)', 'Phase2'],\n", + " dtype='object')" + ] + }, + "execution_count": 297, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vle.columns#.Phase1.unique()" + ] + }, + { + "cell_type": "code", + "execution_count": 298, + "id": "2e41388e-a4df-436c-8597-84e179822f2a", + "metadata": {}, + "outputs": [], + "source": [ + "def vapor_pressure(model, args):\n", + " result = []\n", + " for t in args[\"temperature\"]:\n", + " try:\n", + " vle = feos.PhaseEquilibrium.pure(model, t)\n", + " psat = vle.vapor.pressure()\n", + " result.append(psat)\n", + " except:\n", + " result.append(1e7 * si.PASCAL)\n", + " \n", + " return si.array(result)\n", + "\n", + "def vapor_density(model, args):\n", + " \"\"\"\n", + " args: temperature, pressure\n", + " \"\"\"\n", + " result = []\n", + " for t, p in zip(args[\"temperature\"], args[\"pressure\"]):\n", + " density = feos.State(model, temperature=t, pressure=p, density_initialization=\"vapor\").mass_density()\n", + " result.append(density)\n", + " return si.array(result)\n", + "\n", + "def vle_liquid_densities(model, args):\n", + " result = []\n", + " for t in args[\"temperature\"]:\n", + " try:\n", + " vle = feos.PhaseEquilibrium.pure(model, t)\n", + " target = vle.liquid.mass_density()\n", + " result.append(target)\n", + " except:\n", + " result.append(1000.0 * si.KILOGRAM / si.METER**3)\n", + " return si.array(result)\n", + " \n", + "psat_args = {\n", + " \"temperature\": vle[\"Temperature (K)\"].values * si.KELVIN,\n", + " \"target\": vle[\"Pressure (MPa)\"].values * si.MEGA * si.PASCAL,\n", + "}\n", + "\n", + "rhol_eq_args = {\n", + " \"temperature\": vle[\"Temperature (K)\"].values * si.KELVIN,\n", + " \"target\": vle[\"Density (l, kg/m3)\"].values * si.KILOGRAM / si.METER**3,\n", + "}\n", + "\n", + "\n", + "rhov_args = {\n", + " \"temperature\": isotherms[\"Temperature (K)\"].values * si.KELVIN,\n", + " \"pressure\": isotherms[\"Pressure (MPa)\"].values * si.MEGA * si.PASCAL,\n", + " \"target\": isotherms[\"Density (l, kg/m3)\"].values * si.KILOGRAM / si.METER**3,\n", + "}" + ] + }, + { + "cell_type": "code", + "execution_count": 322, + "id": "86071bb0-cdc4-4a7b-8df0-1b768949a830", + "metadata": {}, + "outputs": [], + "source": [ + "a, *b = [1, 2, 3]" + ] + }, + { + "cell_type": "code", + "execution_count": 324, + "id": "bb836ead-5ab3-49fb-803f-753f207d708c", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[2, 3]" + ] + }, + "execution_count": 324, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "b" + ] + }, + { + "cell_type": "code", + "execution_count": 331, + "id": "207b9eb2-f348-4a66-9076-37579e95b2a5", + "metadata": {}, + "outputs": [], + "source": [ + "def model_from_parameter(parameter):\n", + " if len(parameter) == 2:\n", + " sigma, epsilon_k = parameter\n", + " rep = 9\n", + " pr = feos.PureRecord(\n", + " identifier=feos.Identifier(\"helium\"), \n", + " molarweight=4.002602, \n", + " rep=9,\n", + " sigma=sigma,\n", + " epsilon_k=epsilon_k,\n", + " att=6\n", + " )\n", + " elif len(parameter) == 3:\n", + " rep, sigma, epsilon_k = parameter\n", + " pr = feos.PureRecord(\n", + " identifier=feos.Identifier(\"helium\"), \n", + " molarweight=4.002602, \n", + " rep=rep,\n", + " sigma=sigma,\n", + " epsilon_k=epsilon_k,\n", + " att=6\n", + " )\n", + " else:\n", + " c_rep = list(parameter[0:5])\n", + " c_sigma = list(parameter[5:8])\n", + " c_epsilon_k = list(parameter[8:])\n", + " pr = feos.PureRecord(\n", + " identifier=feos.Identifier(\"helium\"), \n", + " molarweight=4.002602, \n", + " rep=9,\n", + " sigma=2.7443,\n", + " epsilon_k=5.4195,\n", + " att=6,\n", + " c_rep=c_rep,\n", + " c_sigma=c_sigma,\n", + " c_epsilon_k=c_epsilon_k\n", + " )\n", + " return feos.EquationOfState.uvcs(feos.Parameters.new_pure(pr))\n", + "\n", + "def model_from_parameter_(parameter):\n", + " if len(parameter) == 2:\n", + " sigma, epsilon_k = parameter\n", + " lr = 9\n", + " else:\n", + " lr, sigma, epsilon_k = parameter\n", + " pr = feos.PureRecord(\n", + " identifier=feos.Identifier(\"helium\"), \n", + " molarweight=4.002602, \n", + " lr=lr,\n", + " sigma=sigma,\n", + " epsilon_k=epsilon_k,\n", + " la=6,\n", + " fh=1,\n", + " m=1\n", + " )\n", + " return feos.EquationOfState.saftvrqmie(feos.Parameters.new_pure(pr))\n", + "\n", + "\n", + "def cost(parameter, args):\n", + " model = model_from_parameter(parameter)\n", + "\n", + " residuals = []\n", + " for fn, inp, res in args.values():\n", + " prediction = fn(model, inp)\n", + " target = inp[\"target\"]\n", + " if res == \"ln\":\n", + " residual = np.log(prediction / target)\n", + " elif res == \"relative\":\n", + " residual = ((prediction - target) / target)\n", + " else: \n", + " raise ValueError(f\"{res} not known. Try [ln, relative]\")\n", + " residuals.append(residual)\n", + "\n", + " return np.concat(residuals)" + ] + }, + { + "cell_type": "code", + "execution_count": 332, + "id": "eb2428a7-cb96-420d-9181-96c3c8fbcba5", + "metadata": {}, + "outputs": [], + "source": [ + "args = {\n", + " \"psat\": (vapor_pressure, psat_args, \"ln\"),\n", + " \"rhov\": (vapor_density, rhov_args, \"relative\"),\n", + " \"rhol_eq\": (vle_liquid_densities, rhol_eq_args, \"relative\"),\n", + "}" + ] + }, + { + "cell_type": "code", + "execution_count": 333, + "id": "cfb39891-8599-44b6-80e0-2584952f98df", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "5.221184445141771" + ] + }, + "execution_count": 333, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "(feos.State.critical_point(model_from_parameter([9., 2.7443, 5.4195])).temperature / si.KELVIN)" + ] + }, + { + "cell_type": "code", + "execution_count": 334, + "id": "8fb76c43-4ac3-4947-b7da-6a1c7b496803", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "array([ 3344.07033678, 3928.58710827, 4585.47340569, 5319.80181828,\n", + " 6136.67050756, 7041.19029204, 8038.47318688, 9133.62236812,\n", + " 10331.7235151 , 11637.83747433, 13056.9941812 , 14594.18777301,\n", + " 16254.37282669, 18042.46165625, 19963.32260956, 22021.77930884,\n", + " 24222.61078647, 26570.55247512, 29070.2980201 , 31726.50189146,\n", + " 34543.7827838 , 37526.72780396, 40679.89745901, 44007.83147248,\n", + " 47515.05547269, 51206.08861678, 55085.4522364 , 59157.67961795,\n", + " 63427.32706308, 67898.98641476, 72577.29928432, 77466.97327768,\n", + " 82572.80059906, 87899.6795148 , 93452.63929615, 99236.86944175,\n", + " 105257.75422501, 111520.91394649, 118032.2547365 ]) Pa" + ] + }, + "execution_count": 334, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vapor_pressure(model_from_parameter([9., 2.7443, 5.4195]), psat_args)" + ] + }, + { + "cell_type": "code", + "execution_count": 335, + "id": "c53f39ef-eda5-4e0a-a176-d8b78dd44804", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Iteration Total nfev Cost Cost reduction Step norm Optimality \n", + " 0 1 1.2486e+01 1.36e+02 \n", + " 1 2 1.7616e+00 1.07e+01 3.32e+00 3.64e+01 \n", + " 2 3 1.2623e-01 1.64e+00 6.63e+00 3.87e+00 \n", + " 3 4 1.7549e-02 1.09e-01 7.74e+00 7.71e-01 \n", + " 4 6 1.4838e-02 2.71e-03 2.37e+00 1.52e+00 \n", + " 5 7 1.2058e-02 2.78e-03 8.28e-02 5.65e-03 \n", + " 6 10 1.1336e-02 7.22e-04 1.63e-01 4.19e-02 \n", + " 7 11 1.0750e-02 5.86e-04 2.85e-01 7.66e-01 \n", + " 8 12 9.7316e-03 1.02e-03 3.17e-01 9.92e-02 \n", + " 9 13 9.0448e-03 6.87e-04 3.79e-01 4.46e-01 \n", + " 10 14 8.4634e-03 5.81e-04 4.20e-01 1.63e-01 \n", + " 11 15 7.6883e-03 7.75e-04 7.77e-01 2.40e-01 \n", + " 12 16 7.1807e-03 5.08e-04 1.20e+00 2.43e-02 \n", + " 13 18 6.4211e-03 7.60e-04 1.09e+00 1.59e-01 \n", + " 14 19 5.8925e-03 5.29e-04 1.17e+00 8.21e-01 \n", + " 15 20 5.4481e-03 4.44e-04 1.03e+00 8.68e-02 \n", + " 16 21 5.0792e-03 3.69e-04 1.84e+00 6.41e-02 \n", + " 17 22 4.8877e-03 1.91e-04 5.33e-01 4.02e-02 \n", + " 18 23 4.5398e-03 3.48e-04 2.80e+00 3.54e-01 \n", + " 19 24 4.4525e-03 8.73e-05 2.99e-04 1.29e-02 \n", + " 20 28 4.3666e-03 8.59e-05 8.15e-02 1.42e-01 \n", + " 21 29 4.3083e-03 5.84e-05 2.48e-01 3.37e-02 \n", + " 22 30 4.1787e-03 1.30e-04 4.91e-01 8.91e-02 \n", + " 23 31 4.1211e-03 5.76e-05 6.04e-01 5.49e-02 \n", + " 24 32 4.1192e-03 1.85e-06 4.17e-05 2.63e-03 \n", + " 25 34 4.0698e-03 4.94e-05 3.53e-01 4.36e-01 \n", + " 26 35 3.9170e-03 1.53e-04 2.99e-01 2.71e-03 \n", + " 27 37 3.8510e-03 6.61e-05 1.85e-01 2.20e-02 \n", + " 28 38 3.8504e-03 5.62e-07 8.26e-04 1.17e-02 \n", + " 29 39 3.8171e-03 3.33e-05 5.76e-01 3.38e-01 \n", + " 30 40 3.7604e-03 5.67e-05 6.96e-03 7.22e-03 \n", + " 31 41 3.7387e-03 2.16e-05 3.84e-01 3.52e-01 \n", + " 32 42 3.6771e-03 6.16e-05 9.50e-03 1.63e-02 \n", + " 33 43 3.6378e-03 3.93e-05 4.02e-01 2.30e-02 \n", + " 34 44 3.6372e-03 5.89e-07 1.44e-03 4.72e-03 \n", + " 35 45 3.6232e-03 1.40e-05 3.97e-01 3.32e-01 \n", + " 36 46 3.5743e-03 4.89e-05 6.28e-03 6.48e-03 \n", + " 37 47 3.5323e-03 4.20e-05 3.87e-01 1.43e-01 \n", + " 38 48 3.5231e-03 9.16e-06 4.04e-03 5.10e-03 \n", + " 39 49 3.4926e-03 3.05e-05 3.97e-01 2.05e-01 \n", + " 40 50 3.4751e-03 1.75e-05 3.89e-03 4.60e-03 \n", + " 41 52 3.4556e-03 1.95e-05 1.62e-01 3.41e-02 \n", + " 42 53 3.4549e-03 7.13e-07 1.64e-03 1.21e-03 \n", + " 43 54 3.4269e-03 2.80e-05 2.90e-01 7.92e-02 \n", + " 44 55 3.4243e-03 2.54e-06 1.63e-03 2.78e-03 \n", + " 45 57 3.4073e-03 1.70e-05 1.67e-01 3.95e-02 \n", + " 46 58 3.4067e-03 6.75e-07 1.11e-03 1.34e-03 \n", + " 47 59 3.3769e-03 2.97e-05 3.11e-01 3.17e-02 \n", + " 48 60 3.3764e-03 5.06e-07 9.75e-04 6.64e-03 \n", + " 49 62 3.3598e-03 1.66e-05 1.75e-01 3.80e-02 \n", + " 50 63 3.3593e-03 5.35e-07 7.44e-04 1.70e-03 \n", + " 51 64 3.3311e-03 2.82e-05 3.08e-01 2.58e-02 \n", + " 52 65 3.3308e-03 3.18e-07 7.25e-04 4.83e-03 \n", + " 53 67 3.3141e-03 1.67e-05 1.80e-01 3.08e-02 \n", + " 54 68 3.3137e-03 3.48e-07 5.51e-04 1.46e-03 \n", + " 55 69 3.2855e-03 2.82e-05 3.04e-01 4.66e-03 \n", + " 56 70 3.2855e-03 2.84e-08 1.28e-04 3.22e-03 \n", + " 57 71 3.2738e-03 1.17e-05 7.26e-01 3.97e-01 \n", + " 58 72 3.2202e-03 5.36e-05 4.68e-03 6.11e-03 \n", + " 59 73 3.2015e-03 1.87e-05 1.81e-01 5.63e-03 \n", + " 60 74 3.2012e-03 3.40e-07 1.03e-03 1.50e-03 \n", + " 61 75 3.1712e-03 2.99e-05 2.93e-01 7.96e-03 \n", + " 62 76 3.1228e-03 4.84e-05 7.66e-01 2.57e-01 \n", + " 63 77 3.1017e-03 2.11e-05 3.31e-03 3.43e-03 \n", + " 64 79 3.0641e-03 3.76e-05 3.78e-01 3.61e-02 \n", + " 65 80 3.0635e-03 5.77e-07 1.96e-03 2.68e-03 \n", + " 66 81 2.9927e-03 7.08e-05 7.59e-01 1.23e-01 \n", + " 67 82 2.9877e-03 5.02e-06 2.42e-03 9.05e-03 \n", + " 68 83 2.9266e-03 6.11e-05 1.12e+00 1.19e-01 \n", + " 69 84 2.9220e-03 4.54e-06 2.98e-03 7.26e-03 \n", + " 70 85 2.8909e-03 3.12e-05 2.10e+00 3.84e-01 \n", + " 71 86 2.8492e-03 4.17e-05 5.52e-03 5.15e-03 \n", + " 72 87 2.8426e-03 6.52e-06 1.13e-01 1.68e-02 \n", + " 73 88 2.8393e-03 3.35e-06 2.93e-02 2.03e-02 \n", + " 74 89 2.8392e-03 1.20e-07 8.66e-04 4.07e-03 \n", + " 75 90 2.8385e-03 6.19e-07 1.29e-02 2.73e-02 \n", + " 76 91 2.8383e-03 1.98e-07 1.03e-03 3.80e-03 \n", + " 77 93 2.8383e-03 6.80e-08 5.40e-04 5.31e-03 \n", + " 78 94 2.8342e-03 4.12e-06 6.99e-02 8.69e-02 \n", + " 79 95 2.8320e-03 2.13e-06 1.76e-03 2.05e-03 \n", + " 80 96 2.7895e-03 4.25e-05 3.99e-01 8.55e-02 \n", + " 81 97 2.7878e-03 1.74e-06 2.73e-03 2.15e-03 \n", + " 82 98 2.7832e-03 4.52e-06 8.43e-02 8.05e-02 \n", + " 83 99 2.7817e-03 1.57e-06 2.22e-03 1.33e-03 \n", + " 84 100 2.7272e-03 5.44e-05 7.80e-01 2.64e-01 \n", + " 85 101 2.7119e-03 1.53e-05 1.10e-04 1.98e-02 \n", + " 86 102 2.6978e-03 1.41e-05 4.05e-01 8.15e-02 \n", + " 87 103 2.6964e-03 1.39e-06 3.29e-05 3.74e-03 \n", + " 88 104 2.6834e-03 1.30e-05 9.56e-01 2.80e-01 \n", + " 89 105 2.6635e-03 1.99e-05 2.87e-02 6.08e-05 \n", + " 90 107 2.6451e-03 1.84e-05 2.76e-01 3.16e-02 \n", + " 91 108 2.6449e-03 2.45e-07 2.10e-03 1.58e-03 \n", + " 92 109 2.6106e-03 3.42e-05 4.05e-01 2.97e-02 \n", + " 93 110 2.6104e-03 1.73e-07 1.18e-05 1.24e-03 \n", + " 94 111 2.6026e-03 7.88e-06 3.68e-01 2.41e-02 \n", + " 95 112 2.6020e-03 5.30e-07 1.01e-01 2.47e-04 \n", + " 96 113 2.6013e-03 7.07e-07 5.00e-01 3.65e-02 \n", + " 97 114 2.6010e-03 3.10e-07 1.83e-02 1.87e-05 \n", + " 98 115 2.6010e-03 3.91e-08 9.95e-02 6.59e-04 \n", + " 99 116 2.6010e-03 1.58e-09 1.53e-02 8.11e-07 \n", + " 100 117 2.6010e-03 1.06e-10 4.84e-03 8.78e-07 \n", + " 101 118 2.6010e-03 5.14e-12 1.08e-03 7.25e-08 \n", + "`ftol` termination condition is satisfied.\n", + "Function evaluations 118, initial cost 1.2486e+01, final cost 2.6010e-03, first-order optimality 7.25e-08.\n" + ] + } + ], + "source": [ + "initial_guess = [1.0]*11\n", + "bounds = (0, np.inf)\n", + "#bounds = [(2.0, 4.0), (5.0, 10.0)]\n", + "fitted = least_squares(cost, initial_guess, bounds=bounds, args=(args, ), verbose=2)" + ] + }, + { + "cell_type": "code", + "execution_count": 336, + "id": "473c051f-d104-4137-b9b8-9518af208cd5", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "array([6.02404167e-14, 7.12495981e+00, 3.21737527e-15, 2.89477886e-01,\n", + " 9.75553997e+00, 2.86000458e+00, 1.24715442e+01, 3.21256174e+00,\n", + " 5.18698202e-02, 1.06068091e-01, 3.27588753e-01])" + ] + }, + "execution_count": 336, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "fitted.x" + ] + }, + { + "cell_type": "code", + "execution_count": 342, + "id": "29af47b4-4a8e-4b54-8877-a0cdf76ca7e8", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "psat: 0.14 %\n" + ] + } + ], + "source": [ + "psat_mard = np.mean(np.abs((psat_args[\"target\"] - vapor_pressure(fitted_model, psat_args)) / psat_args[\"target\"])) * 100\n", + "print(f\"psat: {psat_mard:.2f} %\")" + ] + }, + { + "cell_type": "code", + "execution_count": 344, + "id": "b55b1c58-457d-49fb-9aac-927bfd8a4b08", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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250 rows × 14 columns

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" + ], + "text/plain": [ + " temperature pressure density liquid density vapor \\\n", + "0 2.700000 14764.520593 35511.278632 726.046692 \n", + "1 2.710059 15028.218123 35504.017576 737.077818 \n", + "2 2.720119 15295.082902 35496.455843 748.215956 \n", + "3 2.730178 15565.133699 35488.594980 759.461664 \n", + "4 2.740237 15838.389271 35480.436504 770.815499 \n", + ".. ... ... ... ... \n", + "245 5.164534 220234.057030 20385.229268 13071.158974 \n", + "246 5.174593 221891.783309 19892.976394 13509.200908 \n", + "247 5.184653 223559.788278 19299.569748 14044.280582 \n", + "248 5.194712 225238.166355 18514.509288 14766.135801 \n", + "249 5.204771 226927.001478 16605.790493 16605.790493 \n", + "\n", + " molar enthalpy liquid molar enthalpy vapor molar entropy liquid \\\n", + "0 -0.099605 -0.004685 -0.002980 \n", + "1 -0.099699 -0.004750 -0.002988 \n", + "2 -0.099792 -0.004817 -0.002996 \n", + "3 -0.099885 -0.004883 -0.003004 \n", + "4 -0.099978 -0.004951 -0.003012 \n", + ".. ... ... ... \n", + "245 -0.087649 -0.064359 -0.002334 \n", + "246 -0.086298 -0.065978 -0.002275 \n", + "247 -0.084632 -0.067912 -0.002206 \n", + "248 -0.082366 -0.070445 -0.002115 \n", + "249 -0.076538 -0.076538 -0.001902 \n", + "\n", + " molar entropy vapor mass density liquid mass density vapor \\\n", + "0 -0.000167 142.137515 2.906076 \n", + "1 -0.000168 142.108452 2.950229 \n", + "2 -0.000169 142.078185 2.994811 \n", + "3 -0.000171 142.046721 3.039823 \n", + "4 -0.000172 142.014066 3.085268 \n", + ".. ... ... ... \n", + "245 -0.001519 81.593959 52.318647 \n", + "246 -0.001566 79.623667 54.071955 \n", + "247 -0.001624 77.248496 56.213666 \n", + "248 -0.001702 74.106212 59.102965 \n", + "249 -0.001902 66.466370 66.466370 \n", + "\n", + " specific enthalpy liquid specific enthalpy vapor \\\n", + "0 -24.885117 -1.170445 \n", + "1 -24.908466 -1.186834 \n", + "2 -24.931772 -1.203368 \n", + "3 -24.955031 -1.220048 \n", + "4 -24.978242 -1.236875 \n", + ".. ... ... \n", + "245 -21.897977 -16.079324 \n", + "246 -21.560415 -16.483894 \n", + "247 -21.144296 -16.966956 \n", + "248 -20.578054 -17.599871 \n", + "249 -19.122017 -19.122017 \n", + "\n", + " specific entropy liquid specific entropy vapor \n", + "0 -0.744410 -0.041739 \n", + "1 -0.746428 -0.042042 \n", + "2 -0.748450 -0.042347 \n", + "3 -0.750474 -0.042654 \n", + "4 -0.752502 -0.042963 \n", + ".. ... ... \n", + "245 -0.583058 -0.379543 \n", + "246 -0.568473 -0.391318 \n", + "247 -0.551116 -0.405698 \n", + "248 -0.528521 -0.425125 \n", + "249 -0.475130 -0.475130 \n", + "\n", + "[250 rows x 14 columns]" + ] + }, + "execution_count": 339, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "dia" + ] + }, + { + "cell_type": "code", + "execution_count": 340, + "id": "3e5cc008-a055-4514-8047-5ff2380f9ef3", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Index(['Temperature (K)', 'Pressure (MPa)', 'Density (l, kg/m3)',\n", + " 'Volume (l, m3/kg)', 'Internal Energy (l, kJ/mol)',\n", + " 'Enthalpy (l, kJ/mol)', 'Entropy (l, J/mol*K)', 'Cv (l, J/mol*K)',\n", + " 'Cp (l, J/mol*K)', 'Sound Spd. (l, m/s)', 'Joule-Thomson (l, K/MPa)',\n", + " 'Viscosity (l, Pa*s)', 'Therm. Cond. (l, W/m*K)',\n", + " 'Surf. Tension (l, N/m)', 'Phase1', 'Density (v, kg/m3)',\n", + " 'Volume (v, m3/kg)', 'Internal Energy (v, kJ/mol)',\n", + " 'Enthalpy (v, kJ/mol)', 'Entropy (v, J/mol*K)', 'Cv (v, J/mol*K)',\n", + " 'Cp (v, J/mol*K)', 'Sound Spd. (v, m/s)', 'Joule-Thomson (v, K/MPa)',\n", + " 'Viscosity (v, Pa*s)', 'Therm. Cond. (v, W/m*K)', 'Phase2'],\n", + " dtype='object')" + ] + }, + "execution_count": 340, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vle.columns" + ] + }, + { + "cell_type": "code", + "execution_count": 341, + "id": "8c2cd18d-39dd-4c77-87aa-fb1209cb3ae7", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "plt.plot(dia[\"mass density liquid\"], dia[\"temperature\"], \"k\")\n", + "plt.plot(dia[\"mass density vapor\"], dia[\"temperature\"], \"k\")\n", + "plt.plot(vle[\"Density (l, kg/m3)\"], vle['Temperature (K)'], \"bo\")\n", + "plt.plot(vle[\"Density (v, kg/m3)\"], vle['Temperature (K)'], \"bo\");" + ] + }, + { + "cell_type": "code", + "execution_count": 320, + "id": "55b1809a-7428-42ee-9b6d-e5074438acd6", + "metadata": {}, + "outputs": [], + "source": [ + "thijs = dict(\n", + " sigma=2.7362991828156673,\n", + " epsilon_k=5.390493085958323,\n", + " rep=9.008494804971958,\n", + " att=6.0,\n", + ")\n", + "\n", + "ailo = dict(sigma=2.7443, epsilon_k=5.4195, rep=9, att=6, c_sigma=[1.0]*3, c_epsilon_k=[1.0]*3, c_rep=[1.0]*5)\n", + "vrqmie_ailo = dict(m=1.0, sigma=2.7443, epsilon_k=5.4195, lr=9, la=6, fh=1)" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "a4a7ed53-c58a-47b3-98ec-223e3940a584", + "metadata": {}, + "outputs": [], + "source": [ + "vrq_pr = feos.PureRecord(identifier=feos.Identifier(\"helium\"), molarweight=4.002602, **vrqmie_ailo)\n", + "pr = feos.PureRecord(identifier=feos.Identifier(\"helium\"), molarweight=4.002602, **ailo)" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "71b7acc7-813d-4e38-be80-7b8b6f60ce07", + "metadata": {}, + "outputs": [], + "source": [ + "cs_model = feos.EquationOfState.uvcs(feos.Parameters.new_binary([pr]*2))\n", + "vrq_model = feos.EquationOfState.saftvrqmie(feos.Parameters.new_pure(vrq_pr))" + ] + }, + { + "cell_type": "code", + "execution_count": 104, + "id": "3cf09340-6821-4a6c-b074-1e728c886740", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " iter | residual | temperature | density \n", + "----------------------------------------------------------------\n", + " 0 | | 1.00000000 K | 23.01690777 kmol/m³\n", + " 1 | 1.09731018e2 | 1.25000000 K | 21.96392253 kmol/m³\n", + " 2 | 4.88702479e1 | 1.56250000 K | 20.18128818 kmol/m³\n", + " 3 | 2.23545604e1 | 1.82017883 K | 17.87959740 kmol/m³\n", + " 4 | 1.04163842e1 | 1.78001131 K | 15.57790663 kmol/m³\n", + " 5 | 5.99173423e0 | 1.39287997 K | 13.27621585 kmol/m³\n", + " 6 | 1.49364268e0 | 1.27328192 K | 13.03641202 kmol/m³\n", + " 7 | 6.90573134e-1 | 1.30040928 K | 13.08852382 kmol/m³\n", + " 8 | 5.41669290e-2 | 1.30295529 K | 13.09297769 kmol/m³\n", + " 9 | 4.19136722e-4 | 1.30297553 K | 13.09300980 kmol/m³\n", + " 10 | 2.60795516e-8 | 1.30297553 K | 13.09300980 kmol/m³\n", + " 11 | 5.90091632e-15 | 1.30297553 K | 13.09300980 kmol/m³\n", + "Critical point calculation converged in 11 step(s)\n", + "\n" + ] + }, + { + "data": { + "text/markdown": [ + "|temperature|density|molefracs\n", + "|-|-|-|\n", + "|1.30298 K|13.09301 kmol/m³|[0.50000, 0.50000]|" + ], + "text/plain": [ + "T = 1.30298 K, ρ = 13.09301 kmol/m³, x = [0.50000, 0.50000]" + ] + }, + "execution_count": 104, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "feos.State.critical_point(cs_model, molefracs=np.array([0.5]*2), initial_temperature=si.KELVIN, verbosity=feos.Verbosity.Iter)" + ] + }, + { + "cell_type": "code", + "execution_count": 91, + "id": "3ede35c4-9c87-4cbb-9b34-f4b06071da01", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 27.9 ms, sys: 1.31 ms, total: 29.3 ms\n", + "Wall time: 31.6 ms\n" + ] + } + ], + "source": [ + "%%time\n", + "df_cs = feos.PhaseDiagram.pure(cs_model, min_temperature=2*si.KELVIN, npoints=250).to_dict(feos.Contributions.Residual)" + ] + }, + { + "cell_type": "code", + "execution_count": 92, + "id": "9dd9a88d-973c-4b6b-849d-674832304be1", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 113 ms, sys: 1.46 ms, total: 114 ms\n", + "Wall time: 115 ms\n" + ] + } + ], + "source": [ + "%%time\n", + "df_vrq = feos.PhaseDiagram.pure(vrqmie_model, min_temperature=2*si.KELVIN, npoints=250).to_dict(feos.Contributions.Residual)" + ] + }, + { + "cell_type": "code", + "execution_count": 93, + "id": "495f6b33-23f2-4162-8e68-62e8eaabf708", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "plt.plot(df_cs[\"mass density liquid\"], df_cs[\"temperature\"], 'k', label=\"CS\")\n", + "plt.plot(df_cs[\"mass density vapor\"], df_cs[\"temperature\"], 'k')\n", + "plt.plot(df_vrq[\"mass density liquid\"], df_vrq[\"temperature\"], 'r', label=\"VRQ\")\n", + "plt.plot(df_vrq[\"mass density vapor\"], df_vrq[\"temperature\"], 'r')\n", + "plt.legend();" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}