Mo lecular dynamic si mulation of dication ic ionic liquid: Eff ects of anion and cati on type on the liquid structure and tra nsport pr operties

Gemi nal dicationic ionic liq uids (ILs), a new category of IL family, have been developed recently and found to posses s unique pro perties com pared to conventional monocationic ILs [۱-۲]. In this work structures and dynam ics of nine Geminal dicationic ionic liquids ( DILs) Cn(mim)۲X۲ , where n=۳,۶,۹ and X=PF۶Ǧ, BF۴Ǧ, BrǦ, were st udied by molecular dy namic simul ations. Den ities, detailed microscopic structures, mean-square displacements ( MSD) and self-diffusivities for various ion pairs from MD simulations have been pr esented

کلیدواژه ها:

Gem inal dicationic ionic liquid ، M olecular dynamic Si mulation ، R adial distrib ution function ، Diffusion coefficient