First principles molecular dynamics simulations of a task-specific ionic liquid based on silver-olefin complex: atomistic insights into a separation process

The density functional theory-based first principle method was used to perform molecular dynamics simulations for an Ag complex-based ionic liquid, Ag[([C.sub.2][H.sub.4]).sub.2.sup.+][B[F.sub.4.sup.-]. The studies identified a mechanism of ethylene transfer similar to the Grotthus type of proton transfer in water which might contribute to fast transport of olefins through ionic liquid membranes based on silver complexes for olefin/paraffin separation.