Constant-potential molecular dynamics simulation and its application in rechargeable batteries

Legeng Yu,Xiang Chen,Nan Yao,Yuchen Gao,Qiang Zhang

Journal of materials chemistry. A, Materials for energy and sustainability（2023）

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摘要

Molecular dynamics reveals structures, properties, and reactions at battery interfaces on the atomic scale. Imposing a constant electrode potential in the simulation brings the model one step closer to physical reality and battery working conditions.

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关键词

molecular dynamics simulation,molecular dynamics,constant-potential

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