Ionic liquids have been successfully employed as electrolytes for lithium ion batteries. An important factor for determining possible applications of ILs for these batteries is the Li+ contribution to the total charge transported. The large number of anion/cation pairs for ILs makes computational simulations an attractive option to test different ILs as electrolytes for battery application. We have recently reported the introduction of the multipolar/polarizable AMOEBA force field for imidazolium-based ionic liquids (JPCB, 118, 7156). In the present contribution we will present the development of AMOEBA parameters for other cations and anions and their application for the simulation of Li cation diffusion in ILs.

Development of AMOEBA for ionic liquids and applications for Li+ transport

251st National Meeting (2016)

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