COSMO-based models for predicting the gas solubility in polymers

We like to highlight the extension of COSMO-based models (COSMO RS-FV and COSMO SAC-FV) to the prediction of gas solubility in polymers, including polymerized ionic liquids (PILs) for the first time. To verify the applicability of COSMO-based models, the predicted values for gas solubility in both common polymers (CH4/N2 + PEG) and PILs (CO2 + P[MATMA][BF4]/P[VATMA][BF4]) were evaluated based on previous experimental data. It was confirmed that the COSMO-RS (Klamt) model performs better than the COSMO-SAC model for common polymers, whereas the COSMO-RS (ADF-Lei 2018) exhibits the best predictions for PILs. The moderately accurate predictions of COSMO-based models demonstrate the high potential for predicting gas solubility in polymers.