Thermodynamics and interfacial tension tools for N-component mixtures, built on PC-SAFT via feos.
thermoift computes phase equilibria and vapour–liquid interfacial properties of multi-component mixtures — in particular CO2-rich mixtures with impurities (N2, O2, Ar, CH4, CO, H2, H2S) relevant to CO2 transport and storage. It is also used to generate training data for machine-learning surrogate models of phase equilibria and interfacial tension.
- PC-SAFT / PCP-SAFT property calculations for pure fluids and N-component mixtures
- Vapour–liquid equilibrium and interfacial tension of multi-component mixtures
- Binary interaction parameters supplied through the
BINARY_INTERACTION_PARAMETERSsubmodule - Batch data generation for ML training sets
git clone --recurse-submodules https://github.com/Darz2/thermoift.git
cd thermoift
pip install .Requires Python >= 3.9. See pyproject.toml for the full dependency list.
If you use this code, please cite:
Raju, D.; Skartlien, R.; Ramdin, M.; Vlugt, T. J. H. Vapor–Liquid Interfacial Properties of CO2 Mixtures for Sequestration Applications: Molecular Simulations, Classical Density Functional Theory, and Equations of State. Industrial & Engineering Chemistry Research (2026). https://doi.org/10.1021/acs.iecr.5c04932
MIT — see LICENSE.