Molecular Dynamics Simulation of Ionic Liquid 1-Ethyl-3-Methyl Imidazolium Methyl Sulfate, By Farkhondeh Mozaffari

Research

Title	Molecular Dynamics Simulation of Ionic Liquid 1-Ethyl-3-Methyl Imidazolium Methyl Sulfate
Type	Presentation
Keywords	Density, Diffusion coefficients, Hydrogen bonding, Modeling and simulation
Researchers	Hamideh Basouli (First researcher) , Farkhondeh Mozaffari (Second researcher)

Abstract

Molecular dynamics simulations are employed on ionic liquid 1-ethyl-3-methylimidazolium methyl sulfate. The density, diffusion coefficient, radial distribution function and hydrogen bonding are studied that are in good agreement with experiment. Our observations indicated that cation diffusion coefficient is more than that for anion. The hydrogen bond value for CH group between two nitrogens is more than two others CH groups in imidazolium ring.