Physical Chemistry Chemical Physics, ( ISI ), Volume (18), No (48), Year (2016-11) , Pages (33053-33067)

Title : ( Molecular dynamics simulation of amino acid ionic liquids near a graphene electrode: effects of alkyl side-chain length )

Authors: behnoosh sadeghi , Mohammad Razmkhah , Mohammad Taghi Hamed Mosavian , Fatemeh Moosavi ,

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Abstract

Electric double layer (EDL) supercapacitors, using ionic liquid electrolytes, have been receiving a great deal of attention in response to the growing demand for energy storage systems. In the present study, the nanoscopic structure of amino acid ionic liquids (AAILs) as biodegradable electrolytes near a neutral graphene surface was studied by molecular dynamics (MD) simulation. In order to explore the influence of the anion type and structure, the effect of the alkyl side-chain length of amino acids on the EDL was investigated. The results for the AAILs, composed of 1-ethyl-3-methylimidazolium ([EMIM]) cations near alanine ([ALA]) and isoleucine ([ILE]) anions, were compared to a conventional electrolyte, [EMIM][PF6]. A lower mobility of AAIL compared to [EMIM][PF6], with diffusions as low as 1011 m2 s1, was observed. The structural results demonstrated a layered structure near the surface and most of the adsorbed imidazolium cation rings lay flat on the graphene surface. Both MD and quantum computations were performed to shed light on the charge behavior of AAIL electrolytes. As the current results demonstrate, an increase in the anion side-chain length leads to a decrease in both the number of adsorbed ions on the surface and the thickness of the first adsorbed layer. More impressively, it was observed that a low charge concentration in the EDL of AAILs is due to more side–side interactions. This remarkable feature could introduce AAILs as more efficient electrolyte materials than conventional [EMIM][PF6].

Keywords

Adsorbed layer; Amino acid ionic liquid; Charge concentration; Electric double layer; Layering structure; Orientational distribution
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@article{paperid:1059657,
author = {Sadeghi, Behnoosh and Razmkhah, Mohammad and Hamed Mosavian, Mohammad Taghi and Moosavi, Fatemeh},
title = {Molecular dynamics simulation of amino acid ionic liquids near a graphene electrode: effects of alkyl side-chain length},
journal = {Physical Chemistry Chemical Physics},
year = {2016},
volume = {18},
number = {48},
month = {November},
issn = {1463-9076},
pages = {33053--33067},
numpages = {14},
keywords = {Adsorbed layer; Amino acid ionic liquid; Charge concentration; Electric double layer; Layering structure; Orientational distribution},
}

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%0 Journal Article
%T Molecular dynamics simulation of amino acid ionic liquids near a graphene electrode: effects of alkyl side-chain length
%A Sadeghi, Behnoosh
%A Razmkhah, Mohammad
%A Hamed Mosavian, Mohammad Taghi
%A Moosavi, Fatemeh
%J Physical Chemistry Chemical Physics
%@ 1463-9076
%D 2016

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