Issue 22, 2012
From the journal:

Physical Chemistry Chemical Physics

In silico free energy predictions for ionic liquid-assisted exfoliation of a graphene bilayer into individual graphene nanosheets†

Ganesh Kamatha  and  Gary A. Baker*a  

* Corresponding authors

a Department of Chemistry, University of Missouri–Columbia, Columbia
E-mail: bakergar@missouri.edu
Tel: 573-882-1811

Abstract

Free energies for graphene exfoliation from bilayer graphene using ionic liquids based on various cations paired with the bis(trifluoromethylsulfonyl)imide anion were determined from adaptive bias force–molecular dynamics (ABF–MD) simulation and fall in excellent qualitative agreement with experiment. This method has notable potential as an a priori screening tool for performance based rank order prediction of novel ionic liquids for the dispersion and exfoliation of various nanocarbons and inorganic graphene analogues.

Graphical abstract: In silico free energy predictions for ionic liquid-assisted exfoliation of a graphene bilayer into individual graphene nanosheets

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Article information

DOI
https://doi.org/10.1039/C2CP40824D
Article type
Communication
Submitted
09 Mar 2012
Accepted
19 Apr 2012
First published
19 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 7929-7933

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In silico free energy predictions for ionic liquid-assisted exfoliation of a graphene bilayer into individual graphene nanosheets

G. Kamath and G. A. Baker, Phys. Chem. Chem. Phys., 2012, 14, 7929 DOI: 10.1039/C2CP40824D

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