Study of the Imidazolium-Based [Tf۲N–] Ionic Liquids by Molecular Dynamics Simulations

Ionic liquids (ILs) are green liquid salts composed of organic cations and organic or inorganic anions. A combination of different anions and cations in ILs will lead to an infinitely large number of compounds with different properties. Some physical and chemical properties of ILs can be tailored by the selection of suitable cations, anions and substituent groups on the ions. Consequently, to design new ILs for specific tasks, it is very important to understand the relationship between the ionic structures and the fundamental properties of ILs [۱].In this work, atomistic molecular dynamics (MD) simulations have been used to study of the diverse thermodynamic quantities, structural features, dynamical behavior, and transport properties of four ionic liquids based on the imidazolium cation ([bmmim]+: ۱-butyl-۲,۳-dimethyl-imidazolium, [pamim]+: ۱-(۳-aminopropyl)-۳-methyl-imidazolium, [bmim]+: ۱-butyl-۳-methyl-imidazolium, and [mim]+: ۱-methyl-imidazolium) and bis(trifluoromethane-sulfonyl)imide, (CF۳SO۲)۲N– (also known as [Tf۲N]–) anion. The main purpose of these simulations is to compare the thermodynamic quantities (see Table ۱), the mean square displacements (MSDs), transport coefficients, and the radial distribution functions (RDFs) of ILs. Finally, we determine the effects of alkyl / functional substituent groups of imidazolium cations on the properties of these ILs.

کلیدواژه ها:

Imidazolium salts ، Ionic liquids ، Molecular dynamics ، Simulation ، Diffusion