Cal culation of diffusion and transport coefficient fo r ۱-n-prop yl- ۴- amino-۱, ۲, ۴- triazoli um bromide ionic liquid

Between all physical properties of ionic liquids (I Ls), transport propertie s are particularly important parame ters that m ust be accounted for in the selection of a given IL for its applications as an alternative solvent or conductor. T he relatively long equilibration tim es in the absorption of gases by I Ls are a con sequence of the low diffusivity of the solutes on a highly viscous medium [۱]. The transpo rt properties are also c rucial whe n considering the reacti on kinetics in a synth etic process or ion transport in an electrochemical d evice. Regarding the im portant role of ILs as reaction media, the significance of tra nsport properties is man ifested, among other things, in the fact that chemical reactions can be diffusion-limited even for highly so luble molecules [۲]. In fact, most of current research for the development of new and more us eful ILs is focused on the synthesis of produ cts with im proved tran sport prope rties (low viscosity, high electrical and heat conductivities, etc.). In this work we were studied and calculated mean square displacement (M SD), diffusion coefficient and tran sport coefficient for mi xed systems of ILs and nanotube m olecules. The structure a nd atomic p artial charg es of the IL cation are sh own in figure ۱.

کلیدواژه ها:

Ionic Liquid ، Carbon Nanotube ، diffusio n ، simulatio n.