Molecular Dynamics Simulation of an Amine-Functionalized Imidazolium-Based Ionic Liquid

Rising of unexpected emission of carbon dioxide (CO۲) in the atmosphere is one of the great challenges in this world. Recent studies show that the Ionic liquids (ILs) can be used as the suitable liquid absorbents in the capture of CO۲ from its production places and prior to atmospheric release. However, this sequestration and capturing capacity can be improved by introducing basic character in the ILs. Functionalization of ILs with a suitable moiety (like amine) may be implied in this regard. As the first stage of drawing CO۲ capture process in ILs, in this work we investigate the structure and properties of the pure IL ۱-(۳-aminopropyl)-۳-methyl-imidazolium tris(pentafluoroethyl)trifluorophosphate, ([apmim][FEP]) as the proper absorbent candidate, with molecular dynamics (MD) simulation. The purpose of this work is to provide clear microscopic picture of this IL in pure state and determine the role of amine functionalized cations and perfluorinated anions on the properties of ILs. Finally we will used of the simulation results of pure ionic liquids as the initial point for simulating of CO۲ capture in this ionic media in nearly future.

کلیدواژه ها:

Molecular dynamics ، Ionic liquid ، CO۲ capture ، Transport properties