Gómez-González V1, Docampo-Álvarez B1, Méndez-Morales T1, Cabeza O2, Ivaništšev VB3, Fedorov MV4, Gallego LJ1, Varela LM1.
Phys Chem Chem Phys. 2016 Dec 21;19(1):846-853. doi: 10.1039/c6cp07002g.A molecular dynamics study of mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIm][BF4]) with magnesium tetrafluoroborate (Mg[BF4]2) confined between two parallel graphene walls is reported. The structure of the system is analyzed by means of ionic density profiles, lateral structure of the first layer close to the graphene surface and angular orientations of imidazolium cations. Free energy profiles for divalent magnesium cations are calculated using two different methods in order to evaluate the height of the potential barriers near the walls, and the results are compared with those of mixtures of the same ionic liquid and a lithium salt (Li[BF4]). Read More