Molecular dynamics investigation of non-ionic deep eutectic solvents

All-atom molecular dynamics simulations have been employed to study deep eutectic solvents (DESs) consisting of thymol or naphthol as hydrogen bond donor (HBD) and menthol as hydrogen bond acceptor (HBA). Radial and spatial distribution functions demonstrate the presence of specific interactions between the components in both systems. The highest percentage of strong H-bond was found in the pair having the phenolic systems as HBD and menthol as HBA. The number of hydrogen bonds formed between various components decreases with an increase in temperature. Self diffusivity of the non-ionic DESs is higher than that of ionic DESs. Liquid - vapor interfaces of all the systems are enriched with HBAs.

Automated summary

All-atom molecular dynamics simulations were used to study deep eutectic solvents (DESs) consisting of different components, showing specific interactions between phenolic systems as HBD and menthol as HBA having the highest percentage of strong hydrogen bonds. The number of hydrogen bonds formed between components decreases with temperature, and the self diffusivity of non-ionic DESs is higher than that of ionic DESs. Liquid-vapor interfaces of all systems are enriched with HBAs.