Design Space Exploration and Machine Learning Prediction of Hydrofluorocarbon Solubility in Ionic Liquids for Refrigerant Separation.

ABSTRACT: Ionic liquids (ILs) are promising solvents for the separation of hydrofluorocarbon (HFC) mixtures due to their tunable solvation properties and negligible vapor pressure. We present a computational study of R-32 and R-125 solubility in over 341,000 ILs. These HFCs are widely used in refrigerant mixtures such as R-410A (50/50 wt % R-32 and R-125). Using COSMO-RS based molecular simulation, we compute infinite-dilution activity coefficients that reveal a broad spectrum of solubility and selectivity across IL families. Dimensionality reduction techniques, such as PCA and t-SNE, uncover distinct regions in IL design space with varying potential for HFC absorption. While traditional IL selection for R-410A separation primarily depends on R-32 sel

SUBMITTER: Iftakher A 

PROVIDER: S-EPMC12648660 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature