Crate feos

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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 feos_core::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);

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)
  • estimator
    Utilities for working with experimental data.
  • 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.
  • 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.

Enums§