Combined experimental and molecular dynamic simulation study on low pressure solubility of CO2 in Thymol- Decanol based hydrophobic deep eutectic solvent and its binary mixtures with ethylene glycol

AR Harifi-Mood and M Sarafrazi and H Akbarzadeh and M Alinejad, SEPARATION AND PURIFICATION TECHNOLOGY, 306, 122575 (2023).

DOI: 10.1016/j.seppur.2022.122575

Deep eutectic solvents (DESs) as new classes of green solvents have been widely applied in many chemical and physical processes. Carbon dioxide (CO2) capturing by solvent is one of the interested issue which have been recently studied in DESs. This work includes the experimental results as well as the molecular dynamics (MD) simulation data of the solubility of CO2 in Thymol -Decanol as a hydrophobic DES and its binary mixtures with ethylene glycol (EG). The solubility of CO2 was measured at different compositions of binary solvent mixture under pressures 0.1-0.6 MPa at temperature range of 298-318 K. Experimental results showed that the CO2 solubility increased with increasing of DES molar fraction. The dependence of Henry's constant on solvent composition was investigated using preferential solvation model. Results showed that CO2 was preferentially solvated by DES molecules in binary solvent mixtures. In addition, MD simulations confirmed result of the experimental finding and preferential solvation model.

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