شماره ركورد كنفرانس :
4865
عنوان مقاله :
Analysis of the Spatial and Radial Distribution Functions of Ionic Liquids with Different Cations
پديدآورندگان :
Hajiyana S sogolhajiyan@gmail.com , University of Isfahan, Isfahan , , Daneshvara A a.daneshvar88@yahoo.com , University of Isfahan, Isfahan , Moosavia M kkakoo45@gmail.com , University of Isfahan, Isfahan
كليدواژه :
Ionic liquid , Molecular dynamics simulation Spatial distribution function , Radial distribution function.
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
The aim of this study is founding the probability of the presence of the anion around the most probable site of the cations of [DHEA][FeCl4] and [bmim][FeCl4] ionic liquids using molecular dynamics simulation. According to the RDF and SDF analysis, it is found that the anion-N interaction in [DHEA][FeCl4] and anion-imidazolium ring interactions in [bmim][FeCl4] are most probable. It can be due to the stronger electrostatic and - interactions in these sites.
