Lithium Battery Electrolyte Stability and Performance from Molecular Modeling and Simulations

摘要: Lithium batteries are complex devices whose performance optimization necessitates that they be well understood on multiple timescales and length scales, ranging from systems level to molecular. Optimization of the electrolyte, in particular, requires detailed, fundamental, molecular-level understanding chemical features lead stable electrolytes with large electrochemical windows – what electrolyte solvents additives facilitate formation solid interface layers which result good bulk interfacial lithium transport properties as thermal stability, low-temperature transport, low volatility/high safety [1, 2].