Searching for optimal chemical structures for solid polymer electrolytes (SPEs) has attracted intensive research interest in the last decade, with the aim to enable the application of flexible electronic devices. One of the key factors hindering the success of SPEs is their typically low Li+ conductivity. By conducting extensive molecular dynamics simulations employing Atomistic Polarizable Potential for Liquids, Electrolytes and Polymer (APPLE&P) model, dynamical properties of Li+ in various poly(vinyl ethylene carbonate) polymers and their crosslinked networks were investigated. In the case of poly(vinyl ethylene carbonate), influence of: a) the length of alkyl chain between backbone and cyclic ethylene carbonate group and b) number of backbone atoms separating two neighboring ethylene carbonates. For crosslinked copolymer networks comprised of poly(ethylene glycol diallyl ether) and of poly(vinyl ethylene carbonate) with different compositions MD simulations were used to investigate the influence of different coordinating species, i.e. ether oxygen versus carbonate oxygen, on Li+ dynamics. The correlation between relaxation of polymer segments, i.e. flexibility of coordinating species, and transport efficiency of Li+ has been established.

Design of polymer architecture to enhance Li+ transport in solid polymer electrolytes: Insight from molecular dynamics simulations

2019 Fall National Meeting

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