title: In silico free energy predictions for ionic liquid-assisted exfoliation of a graphene bilayer into individual graphene nanosheets.
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.
authors.affiliation: Department of Chemistry, University of Missouri-Columbia, Columbia, MO 65211-7600, USA.
authors.forename: Ganesh
authors.initials: G
authors.lastname: Kamath
authors.forename: Gary A
authors.initials: GA
authors.lastname: Baker
mesh_terms: D006108:Graphite / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D052578:Ionic Liquids; D006108:Graphite