Exploring the Frontiers of Polymer Science and Technology: From Fundamentals to Applications (English)
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Understanding Lithium Ion Transport in Polymer Electrolytes with Predictive Simulations
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Understanding molecular basis of ion transport in polymer electrolytes (PE) is of critical importance for designing advanced PEs with high ion conduction and mechanical stability for energy applications. In this talk, we present our on-going effort to develop PEs with tailored ion transport and mechanical properties, with the aid of predictive molecular simulations that can accurately predict structural and dynamic properties of complex PEs in atomic details. We highlight several molecular dynamics (MD) simulation studies, comprising various morphologies formed by self-assembly of charged block copolymers mixed with ionic liquids, charged homopolymers mixed with ionic liquids and lithium ions, and uncharged block copolymer electrolytes doped with lithium salt. Our work provides novel routes to develop functional PEs with peculiar network morphologies which can further facilitate next generation PEs with high ionic conductivity