#physics #thermodynamics #equations-of-state #phase-equilibria #saft

archived feos-gc-pcsaft

Implementation of the (heterosegmented) gc-PC-SAFT equation of state and corresponding Helmholtz energy functional

1 unstable release

0.1.1 Apr 27, 2022
0.1.0 Apr 24, 2022

#4 in #phase-equilibria



FeOs - gc-PC-SAFT

crate documentation documentation

Implementation of the (heterosegmented) group contribution PC-SAFT equation of state[^gross2003][^sauer2014] and corresponding Helmholtz energy functional[^mairhofer2018][^rehner2021] 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-gc-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 is a framework for equations of state and classical density function theory

You can learn more about the principles behind FeOs here.


Add this to your Cargo.toml

feos-gc-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

[^gross2003]: J. Gross, O. Spuhl, F. Tumakaka and G. Sadowski (2003). Industrial & Engineering Chemistry Research, 42(6), 1266-1274. [^sauer2014]: E. Sauer, M. Stavrou and J. Gross (2014). Industrial & Engineering Chemistry Research, 53(38), 14854-14864. [^mairhofer2018]: J. Mairhofer, B. Xiao and J. Gross (2018). Fluid Phase Equilibria, 472, 117-127. [^rehner2021]: P. Rehner, B. Bursik and J. Gross (2021). Industrial & Engineering Chemistry Research, 60(19), 7111-7123.


~317K SLoC