Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS

AbstractThe widespread use of toxic and volatile organic solvents has led to a new challenge in the industry. In this regard, the design of green and biodegradable solvents such as deep eutectic solvents (DESs) has attracted a lot of attention. Molecular-level description of the interactions between HBA and HBA can provide a valuable perspective for the design of these green solvents. In order to, COSMO-RS was used for screening potential DESs qualitatively. Then, we herein performed molecular dynamics (MD) simulations on DES based on Caprylic acid (CAP) and menthol (MEN) which is very widely used in the process of separating pollutants and biomolecules from the water environment and it was observed that the hydroxyl group of menthol plays a key role in the formation of deep eutectic solvents based on MEN and CAP.

Keywords:

DESs , MD , Spatial distribution function , Mean-Square Displacement , Caprylic acid , Menthol