An in silico study on the carbon capture performance of menthol-based natural deep eutectic solvent

This work presents a comprehensive study on the nanoscopic properties of the menthol and decanoic acid hydrophobic natural deep eutectic solvent and its application and suitability for CO2 capture from industrial operations flue gases. Employing a synergistic combination of density functional theory, COSMO-RS, and molecular dynamics simulations, we investigate the thermodynamic, intermolecular forces (hydrogen bonding), liquid and interfacial properties of this environmentally friendly solvent for carbon capture purposes. Our work delves into the mixture behavior and (flue) gas–liquid interfaces, shedding light on the fundamental interactions that govern its phase and CO2 separation and extraction behavior. The results of this study advance the understanding of natural deep eutectic solvents and hold significant promise for their utilization in separation and purification technologies for environmental remediation technologies.