Influence of Hydration on the Structure of Reline Deep Eutectic Solvent: A Molecular Dynamics Study.

ABSTRACT: In this article, we have performed an all-atom molecular dynamics simulation study to investigate the influence of water on the molecular level arrangement of reline deep eutectic solvent for different hydration levels ranging from 3.4 to 58.1 wt % of water and complemented the observations of recently measured neutron scattering experimental data. This study is particularly important because water is being introduced as a second hydrogen bond donor/acceptor in reline, wherein the structure is primarily governed by hydrogen bonding and electrostatic interactions. We have analyzed the simulated X-ray scattering structure functions, their partial components, and hydrogen bonding interactions to understand the effects of water on various intermolecular interactions in reline-water mixtures. I

SUBMITTER: Kumari P 

PROVIDER: S-EPMC6644006 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature