Exfoliation of Electrolyte-Intercalated Graphene: Molecular Dynamics Simulation Study
作者： One-Sun Lee , Marcelo A. Carignano
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摘要: Ethylene carbonate (EC) is one of the most common electrolyte for lithium ion batteries, but it has a narrow working temperature range. Despite structural similarity, propylene (PC) wider range as an electrolyte, induces exfoliation graphite anode. To understand different behavior EC and PC electrolytes at atomistic level, we performed molecular dynamics (MD) simulations intercalated graphene sheets. We observed no diffusion between sheets when interlayer distance less than 6 A, both form monolayer with comparable density 7–8 A. Because size difference, molecules induce longer separation compared to that EC. The intercalant more frequent sliding-exfoliation movement. found coefficient s...
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