FeOs - PC-SAFT

Implementation of the PC(P)-SAFT equation of state¹²³ and corresponding Helmholtz energy functional⁴ within the FeOs project. This project contains a Rust implementation as well as bindings to Python.

Usage in Python

If you want to use feos-pcsaft in Python, take a look at the feos-repository. feos contains multiple equation of state implementations in a single, easy-to-use Python package.

FeOs

FeOs is a framework for equations of state and classical density function theory

You can learn more about the principles behind FeOs here.

Parameters

In addition to the source code for the Rust and Python packages, this repository contains JSON files with previously published parameters for the PC(P)-SAFT equation of state and corresponding group contribution methods. The parameter files can be read directly from Rust or Python.

Installation

Add this to your Cargo.toml

[dependencies]
feos-pcsaft = "0.1"

Test building python wheel

From within a Python virtual environment with maturin installed, type

maturin build --release --out dist --no-sdist -m build_wheel/Cargo.toml

Footnotes

1. J. Gross and G. Sadowski (2001). Industrial & Engineering Chemistry Research, 40(4), 1244-1260. ↩

2. J. Gross (2005). AIChE Journal, 51(9), 2556-2568. ↩

3. J. Gross and J. Vrabec (2006). AIChE Journal, 52(3), 1194-1204. ↩

4. E. Sauer and J. Gross (2017). Industrial & Engineering Chemistry Research, 56(14), 4119-4135 ↩