Electrochimica Acta, Vol.40, No.13-14, 2057-2057, 1995
Computer-Simulation of Ionically Conducting Polymers
We investigate the structural and dynamic properties of the NaI/PEO polymer electrolyte systems using molecular dynamics simulation techniques. Our Simulations, which are performed as a function of both temperature and salt concentration, emphasise the role of ionic association in these materials. The diffusion coefficients calculated for both Na+ and I- are in reasonable agreement with experiment.
Keywords:MOLECULAR-DYNAMICS SIMULATION;FAST-ION CONDUCTION;CRYSTAL-STRUCTURE;LITHIUM NITRIDE;ELECTROLYTES;DIFFUSION;SRCL2;MODEL