Solvation of lithium ion in dimethoxyethane and propylene carbonate
作者： Vitaly Chaban
DOI: 10.1016/J.CPLETT.2015.04.047
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摘要: Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene carbonate (PC) is scientific significance urgency context lithium-ion batteries. I report PM7-MD simulations on composition Li+ solvation shells (SH) a few DME/PC mixtures. The equimolar mixture features preferential by PC, agreement with classical MD studies. However, one DME molecule always present first SH, supplementing cage formed five PC molecules. As molecules get removed, gradually substitutes vacant places. In PC-poor mixtures, an entire SH populated
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