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.

The COSMO-RS (ADF-Lei 2018) model was applied to predict the CO₂ solubility in PILs. Based on the structure optimizations of CO₂ and PILs, the COSMO-RS (ADF-Lei 2018) model gives relatively accurate predictions in comparison with the experimental data. As a priori method, the COSMO-RS model could predict the phase behavior of polymer solutions including PILs without using any experimental data.