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/N-2 + 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 Pits. The moderately accurate predictions of COSMO-based models demonstrate the high potential for predicting gas solubility in polymers. (C) 2021, Institute of Process Engineering, Chinese Academy of Sciences. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co., Ltd.

Automated summary

This study extends the application of COSMO-based models to predict gas solubility in polymers, with COSMO-RS (Klamt) model performing better for common polymers and COSMO-RS (ADF-Lei 2018) exhibiting the best predictions for PILs. The moderately accurate predictions of COSMO-based models demonstrate the high potential for predicting gas solubility in polymers.