(239e) Molecular Dynamics Simulations of Ionic Liquids and Lithium Transport in Them

Ionic liquids (IL) doped with lithium salts exhibit sufficiently high lithium transport and are considered as promising candidates for lithium secondary battery applications. Molecular dynamics (MD) simulations of a number of pure ionic liquids and ionic liquids doped with lithium salts have been performed with an aim of understanding the lithium transport mechanism in ILs and optimizing lithium transport. The influence of the IL cation and anion on the lithium transport in ILs doped with lithium salts will be discussed. Specifically, conductivity of pure [mppy][TFSI], [emim][TFSI] and IL s doped with 1 M of LiTFSI will be compared with conductivity of pure [mppy][FSI], [emim][FSI] and their solutions with 1 M of LiFSI. Interactions of ILs with poly(ethylene oxide) has also been studied using MD simulations and will be discussed.