Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Program to calculate phase boundaries of multicomponent systems using Equations of State. WIP now suporting PT envelopes and PX envelopes with partial three-phase-behaviour
ThermoSAC is a high-throughput Python package for liquid–liquid equilibrium (LLE) prediction with the COSMO‑SAC model. It features automated Gibbs energy screening, binodal tracing, and anomaly detection across thousands of binary systems, enabling reproducible, parameter-free phase equilibrium analysis for solvent screening and process design.
Thermodynamics and interfacial tension of N-component mixtures with PC-SAFT via feos: phase equilibria and vapour-liquid interfacial properties of CO2 mixtures with impurities, plus data generation for ML surrogates.
Fitted PC-SAFT / PCP-SAFT binary interaction parameters (kij) for CO2 with impurities (N2, O2, Ar, CH4, CO, H2, H2S) and their cross pairs, with the regression notebooks and reference data.
Code behind "Machine Learning-Based Prediction of Phase Equilibria and Interfacial Properties of Multicomponent CO2 Mixtures with Impurities" (Ind. Eng. Chem. Res. 2026): PCP-SAFT + cDFT workflows, kij fitting, and ML surrogates (TabPFN, GP, symbolic regression, active learning).
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