Molecular dynamics investigation of non-ionic deep eutectic solvents.

Deepak Kumar Panda, B L Bhargava

Journal of molecular graphics & modelling 2022 Jun

filter terms:

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. Copyright © 2022 Elsevier Inc. All rights reserved.

Citation

Deepak Kumar Panda, B L Bhargava. Molecular dynamics investigation of non-ionic deep eutectic solvents. Journal of molecular graphics & modelling. 2022 Jun;113:108152