Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics

• DOI: 10.1021/acs.jpcb.0c04844
• Publication Date: 2020-07-29T19:21:50Z
• Authors: Vahideh Alizadeh; Friedrich Malberg; Agílio A. H. Pádua; Barbara Kirchner
• Keywords: Choline chloride; Deep eutectic solvent; Solvation shell

Ab initio molecular dynamics simulations at elevated temperature are carried out to investigate the microscopic structure of liquid mixtures (deep eutectic solvents) composed 1:1 and 1:2 choline chloride:ethylene glycol ([Ch]Cl:EG) 1:2:1 glycol:water ([Ch]Cl:EG:water). In present study, we aim understand composition effect on deep solvent whether there is a specific in these solvents with marked special behavior level. The role hydrogen bonds between all components was investigated through distribution functions. structures governed by balance bond networks different populations EG molecule conformations. water-containing system, water competes for association anion. Also, charge analysis, which consistent structural indicates that results not impacted changing composition. addition, transfer observed ions, EG, molecules appears be significant.