شماره ركورد كنفرانس :
4865
عنوان مقاله :
Molecular Dynamics Simulation of Ionic Liquid 1-Ethyl-3-Methyl Imidazolium Methyl Sulfate
پديدآورندگان :
. Basouli H hamidehbasouli@gmail.com Persian Gulf University , Mozaffari F mozaffarif@gmail.com Persian Gulf University
كليدواژه :
Density , Diffusion coefficients , Hydrogen bonding , Modeling and simulation
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
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.
