2D EXSY NMR and molecular dynamics (MD) simulations of anions of an RTIL (BMIM+-TFSI-)

Jinlei Cui – @cui_jinlei

2D EXSY NMR and molecular dynamics (MD) simulations are applied to investigate the diffusivity of anions of an RTIL (BMIM+–TFSI–), dissolved in five different organic solvents, in the micropores of activated carbon. The comparisons of ion diffusivities between the experiments and the MD simulations suggest the need to consider also the surface functionalities of activated carbon for the simulation of ion diffusion in the micropores of activated carbon.