Issue 45, 2013
From the journal:

Physical Chemistry Chemical Physics

Molecular insights: structure and dynamics of a Li ion doped organic ionic plastic crystal†

Liyu Jin,ad   Simon de Leeuw,*b   Marina V. Koudriachova,c   Jennifer M. Pringle,d   Patrick C. Howlett,d   Fangfang Chend  and  Maria Forsyth*d  

* Corresponding authors

a Department of Materials Engineering, Monash University, Wellington Rd, Clayton VIC 3800, Australia

b Theoretical Chemistry, Gorleaus Laboratories, Leiden University, Einsteinweg 55, 2333 CC Leiden, The Netherlands
E-mail: leeuwdes@chem.leidenuniv.nl

c Department of Chemistry, University College London, Gower Street, London WC1E 6BT, UK

d ARC Centre of Excellence for Electromaterials Science and Institute for Frontier Materials, Deakin University, 221 Burwood Highway, Burwood VIC 3125, Australia
E-mail: maria.forsyth@deakin.edu.au
Tel: +61 3 92446821

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.

Graphical abstract: Molecular insights: structure and dynamics of a Li ion doped organic ionic plastic crystal

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Article information

DOI
https://doi.org/10.1039/C3CP53604A
Article type
Communication
Submitted
26 Aug 2013
Accepted
11 Oct 2013
First published
11 Oct 2013

Phys. Chem. Chem. Phys., 2013,15, 19570-19574

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Molecular insights: structure and dynamics of a Li ion doped organic ionic plastic crystal

L. Jin, S. de Leeuw, M. V. Koudriachova, J. M. Pringle, P. C. Howlett, F. Chen and M. Forsyth, Phys. Chem. Chem. Phys., 2013, 15, 19570 DOI: 10.1039/C3CP53604A

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