A computational study of the behavior b ulk ionic liquid ۱-n -propyl-۴-a mino-۱,۲,۴ -triazolium bromide

Ionic liquids (ILs) have attracted considerable attention in recent years, due to s pecial prope rties such as low vapor pressure, high ionic conductivity , and abilit y to dissolve an enormous range o f inorganic and organi c materials. ILs consists of a large cation combined with a small size of anion. The physical properties of the IL depend on the choice of the cation and an ion. So, the physical properties must be known before an IL can be used in application.In thi s field, Molecular dynamic (MD) s imulations have beenused by Tsuzuki et al. [۱] to study bulk behavior of a series of ILs. Rey-Castro et al. [۲] have analyzed the effe ct of temperature on some of the most relevant transpo rt coefficien ts in ILs. In this wor k, we performed MD si mulation for the IL ۱-n-propyl-۴-am ino-۱,۲,۴-triazolium br omide([part]+Br-). Our results clearly shows that bromide ions have lower diffu sion coefficients compa re to cations. The relationship bet ween the ion ic structure and transport propertie s of the IL is an important issue for designing new ILs for many appli cations.

کلیدواژه ها:

Ionic liquid ، Mole cular dynam ic simulati on ، Bulk ، Diffusion