Crate feos 

FeOs - An open-source framework for equations of state and classical functional density theory.

Example: critical point of a pure substance using PC-SAFT

use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::parameter::{IdentifierOption};
use feos_core::{Contributions, State};
use quantity::KELVIN;
use nalgebra::dvector;

// Read parameters from json file.
let parameters = PcSaftParameters::from_json(
    vec!["propane"],
    "../../parameters/pcsaft/esper2023.json",
    None,
    IdentifierOption::Name,
)?;

// Define equation of state.
let saft = PcSaft::new(parameters);

// Define thermodynamic conditions.
let critical_point = State::critical_point(&&saft, Some(&dvector![1.0]), None, None, Default::default())?;

// Compute properties.
let p = critical_point.pressure(Contributions::Total);
let t = critical_point.temperature;
println!("Critical point: T={}, p={}.", t, p);

Modules

association

Generic implementation of the SAFT association contribution that can be used across models.

core

Re-export of all functionalities in feos_core.

dft

Re-export of all functionalities in feos_dft.

epcsaft

Electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT)

gc_pcsaft

Heterosegmented Group Contribution PC-SAFT

hard_sphere

Generic implementation of the hard-sphere contribution that can be used across models.

ideal_gas

Collection of ideal gas models.

multiparameter

High-precision multiparameter equations of state for common pure fluids.

pcsaft

Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT)

pets

Perturbed Truncated and Shifted (PeTS) equation of state

saftvrmie

Statistical Associating Fluid Theory for Variable Range interactions of the generic Mie form (SAFT-VR Mie)

saftvrqmie

SAFT-VRQ Mie equation of state.

uvtheory

uv-theory for fluids interacting with a Mie potential.