Crate feos

Expand description

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, Parameter};
use feos_core::{Contributions, State};
use quantity::si::KELVIN;
use std::sync::Arc;

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

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

// Define thermodynamic conditions.
let critical_point = State::critical_point(&saft, 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);