Title : ( Structural and Dynamic Investigation of [EMIM]+[PF6]-Electrolyte: An Atomistic Simulation )
Authors: behnoosh sadeghi , Fatemeh Moosavi , Mohammad Taghi Hamed Mosavian , Mohammad Razmkhah ,
Full TextAbstract
300 ion pairs of [EMIM]+[PF6]- were located and simulated in a periodic box, cation has higher diffusion value due to its lower charge density. The anion was placed in the region between methyl tail and carbon atom of the ring causing strong intermolecular attraction reducing the ions diffusion.
Keywords
, Molecular dynamics, IL, Self-diffusion coefficient, Hydrogen bond
@inproceedings{paperid:1052871,
author = {Sadeghi, Behnoosh and Moosavi, Fatemeh and Hamed Mosavian, Mohammad Taghi and Razmkhah, Mohammad},
title = {Structural and Dynamic Investigation of [EMIM]+[PF6]-Electrolyte: An Atomistic Simulation},
booktitle = {یازدهمین سمینار سالانه الکتروشیمی ایران},
year = {2015},
location = {تهران, IRAN},
keywords = {Molecular dynamics; IL; Self-diffusion coefficient; Hydrogen bond},
}
%0 Conference Proceedings
%T Structural and Dynamic Investigation of [EMIM]+[PF6]-Electrolyte: An Atomistic Simulation
%A Sadeghi, Behnoosh
%A Moosavi, Fatemeh
%A Hamed Mosavian, Mohammad Taghi
%A Razmkhah, Mohammad
%J یازدهمین سمینار سالانه الکتروشیمی ایران
%D 2015
