Molecular dynamics simulation of the effect of alkyl side chain length on the mixture of imidazolium-based ionic liquids and water, By Farkhondeh Mozaffari

Research

Title	Molecular dynamics simulation of the effect of alkyl side chain length on the mixture of imidazolium-based ionic liquids and water
Type	Article
Keywords	Diffusion coefficient Ionic conductivity Ionic liquids Ion-pair dynamics Mixture Molecular dynamics simulation
Journal	FLUID PHASE EQUILIBRIA
DOI	https://doi.org/10.1016/j.fluid.2023.113912
Researchers	Farkhondeh Mozaffari (First researcher) , atefeh mehrban (Second researcher)

Abstract

Molecular dynamics simulations are done on aqueous mixtures of ionic liquids (ILs) [Emim][MeSO4] and [Bmim] [MeSO4]. At low water contents, the water is confined in ion cages, while at high water contents, two stable phases containing one big cluster of water molecules and an IL network are formed. Water molecules and anions aggregate more around the imidazolium ring of [Bmim][MeSO4] than [Emim][MeSO4]. The same tendency is observed for hydrogen bond (HB) formation between water and IL. The HB dynamics accelerates with increasing the water content of IL, which is shown to be due to the increased diffusion coefficient of all species with increasing the water content. An examination of the global dynamics of the system, investigated in terms of ionpair dynamics and ionic conductivity, shows that increasing the water content of IL accelerates its dynamics. This effect is noticeable at water mole fractions higher than ≈0.6.