Modeling Carbon Dioxide Absorption in Choline Chloride Based Deep Eutectic Solvents Using COSMO-SAC Method

The COnductor-like Screening MOdels-Segment Aactivity Coefficient (COSMO-SAC) is a promising approach for computing activity coefficients in the liquid phase. Using Deep Eutectic Solvents (DESs) as green solvents to absorb greenhouse gases, particularly carbon dioxide (CO ₂ ), has attracted noticeable attention in research. Despite this, few modeling investigations have employed the COSMO-SAC model for estimating carbon dioxide solubility in choline chloride-based DESs. Our research aimed to overcome the obstacles with group contribution methods’ parameters using the COSMO-SAC model which employs general parameters. In our study, we developed and validated the model using around 80% of the datasets, with the remaining 20% used for testing. The range of average relative deviation varied between 7.64% to 47.84. Furthermore, the calculation results indicated decreased average relative deviations at lower temperatures. The findings exhibited that the model is qualitatively successful in predicting carbon dioxide solubility in choline chloride-based DESs. However, adding more solvents and experimental data to enhance the model’s accuracy would broaden the model’s applicability to various DESs.