Dielectric behavior of Water in [bmim] [Tf 2 N] room-temperature Ionic Liquid, molecular dynamic study

Abstract

In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1butyl-3-methylimidazolium [bmim] bis(trifluoromethanesulfonyl)imide [Tf 2 N] with water was investigated. The study was performed by molecular dynamics simulations using three water models, being two non-polarizable 3-site SPC/E and SPC/e, and a novel flexible 3-site FAB/ model. Systematic thermodynamics, dynamical and dielectric properties were investigated, such as density, diffusion coefficient, heat of vaporization ∆Hvap, and surface tension at 300 K and 1 bar. We extrapolated the experimental molar fraction of the mixtures and a pattern change for all properties was observed, evidencing the phase separation previously reported by experimental data. The results also display the dielectric effect of the system on the calculated properties.