Paper Citing NAMD - Abstract
Kamath, Ganesh; Baker, Gary A.
In silico free energy predictions for ionic liquid-assisted exfoliation of a graphene bilayer into individual graphene nanosheets
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14:7929-7933, 2012
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.
