St udy of the glassy temperature of dicationic ionic liquid by molecula r dyna mic simulation

Room temperature ionic liquids (ILs) are a class of o rganic salts with meltin g points near the room temperature [۱]. Gemin al dicationic ionic liqu ids (ILs), a new categ ory of IL fa mily, have been developed recen tly and fo und to po ssess unique properties compar ed to conventional monocationic IL s [۲-۳]. This paper rep orts the molecular dyna mic simulation of (DILs) C۳(mim)۲ X۲ , X= Br- BF۴-, ntf۲- and PF۶- ILs at the ۳۰۰ K and ۱ atm . Also mol ecular simul ation of C۳(mim)۲(ntf۲)۲ carried ou t in different temperature (۳۰۰K- ۴۵۰K). Densities, detail ed microscopic structures, mean-square displac ements (M SD) and self-diffusiviti es for differ ent temperature calculat ed and discussed

کلیدواژه ها:

Geminal dicationic ionic liq uid ، Molecular dynamic Simulation ، Density ، R adial distrib ution function ، Diffusion coefficient ، temperature