title: Molecular insights: structure and dynamics of a Li ion doped organic ionic plastic crystal.
abstract: A molecular-level understanding of why the addition of lithium salts to Organic Ionic Plastic Crystals (OIPCs) produces excellent ionic conductivity is described for the first time. These materials are promising electrolytes for safe, robust lithium batteries, and have been experimentally characterised in some detail. Here, molecular dynamics simulations demonstrate the effects of lithium ion doping on both the structure and dynamics of an OIPC matrix (tetramethylammonium dicyanamide [TMA][DCA]) and illustrate a molecular-level transport model: in the plastic crystal phase lithium ions can form clusters with [DCA](-), and this clustering then in turn creates free volume or defect paths in the remainder of the lattice, which enhances ion conduction.
authors.affiliation: Department of Materials Engineering, Monash University, Wellington Rd, Clayton VIC 3800, Australia.
authors.forename: Liyu
authors.initials: L
authors.lastname: Jin
authors.forename: Simon
authors.initials: S
authors.lastname: de Leeuw
authors.forename: Marina V
authors.initials: MV
authors.lastname: Koudriachova
authors.forename: Jennifer M
authors.initials: JM
authors.lastname: Pringle
authors.forename: Patrick C
authors.initials: PC
authors.lastname: Howlett
authors.forename: Fangfang
authors.initials: F
authors.lastname: Chen
authors.forename: Maria
authors.initials: M
authors.lastname: Forsyth