Molecular dynami c simulati on study o f structur e and dyn amics of asy mmetrical dicationi c ionic liq uids

Room temperature ionic liquids (ILs) are a class of o rganic salts with meltin g points near the room temperature [۱]. Geminal dication ic ILs consist of a do ubly charged cation t hat is comp osed of two singly charg ed cations linked by an alkyl chain. They have a higher melting point, wider liqui d range, and better ther mal stability than the mo no cationic ILs[۲]. In ۲۰۱۰ a series of dicationic ionic liquids syn thesized by Jui-Cheng et al [۳] which consists imida zolium and pyridinium rings [((im_ py)(Br)(Cl))] (Fig۱) Th ere have be en no reports on the ab initio and molecular si mulation of asymmetric dicationic ILs. This paper, for th e first time, reports the molecular dynamic simulation of asymmetrical dicationic ILs (Fig ۱). Densities, detailed microscopic structures, mean-square displacements (MSD) and self-diffusivities for va rious ion pa irs have bee n presented.

کلیدواژه ها:

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