Molecular Dynamics Simulations of the Structure the Graphene–Dicationic Ionic liquid interface

Molecular dynamics simulations performed for dicationc ionic liquid 1,3 bis[3-methylimidazolium 1-yl] bis trifluoromethylsulfonyl amide (C6[mim]2[ntf2]2) with graphene walls. The calculated RDFs show that anions (ntf2‾) are well organized around the imidazolium rings. By comparing peaks of RDF anion with graphene, we find that oxygen atoms of anion more interact than others atoms with graphene plates. The calculated diffusion coefficient and transference numbers show that the anions have the major role in carrying the electric current in system.