Molecular Dynamics Study of Ionic Liquid [Bmim][OTf]

Rahul, Rahul and Mallik, Bhabani Shankar (2018) Molecular Dynamics Study of Ionic Liquid [Bmim][OTf]. Masters thesis, Indian Institute of Technology, Hyderabad.

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Abstract

We performed the Classical Molecular dynamics simulation of pure ionic liquid 1-butyl-3- methylimidazolium trifluoromethanesulfonate, [Bmim][OTf] at 298.15 K temperature and 1 atm. Pressure. We calculated structural and dynamical properties such as density, radial distribution functions, spatial distribution functions, mean square displacements, and diffusion coefficients. We observed that cation of ionic liquid is approaching towards anion, also observed that cation is more diffuse compare to anion.

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IITH Creators:	IITH Creators ORCiD Mallik, Bhabani Shankar http://orcid.org/0000-0001-9657-1497
Item Type:	Thesis (Masters)
Uncontrolled Keywords:	Structure Dynamics, Molecular Dynamics, Ionic Liquid
Subjects:	Chemistry
Divisions:	Department of Chemistry
Depositing User:	Team Library
Date Deposited:	18 Jun 2018 06:38
Last Modified:	18 Jun 2018 11:56
URI:	http://raiithold.iith.ac.in/id/eprint/4032
Publisher URL:
Related URLs:	Google Scholar

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