Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning

As ionic liquids (ILs) continue to be prepared, there is a growing need to develop theoretical methods for predicting the properties of ILs, such as gas solubility. In this work, different strategies were employed to obtain the solubility of CO₂ and N₂, where a conductor-like screening model for real solvents (COSMO-RS) was used as the basis. First, experimental data on the solubility of CO₂ and N₂ in ILs were collected. Then, the solubility of CO₂ and N₂ in ILs was predicted using COSMO-RS based on the structures of cations, anions, and gases. To further improve the performance of COSMO-RS, two options were used, i.e., the polynomial expression to correct the COSMO-RS results and the combination of COSMO-RS and machine learning algorithms (eXtreme Gradient Boosting, XGBoost) to develop a hybrid model. The results show that the COSMO-RS with correction can significantly improve the prediction of CO₂ solubility, and the corresponding average absolute relative deviation (AARD) is decreased from 43.4% to 11.9%. In contrast, such an option cannot improve that of the N₂ dataset. Instead, the results obtained from coupling machine learning algorithms with the COSMO-RS model agree well with the experimental results, with an AARD of 0.94% for the solubility of CO₂ and an average absolute deviation (AAD) of 0.15% for the solubility of N₂.