Constant-potential molecular dynamics simulation and its application in rechargeable batteries
Legeng Yu, Xiang Chen, Nan Yao, Yuchen Gao, Qiang Zhang
Abstract
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.
Topics & Concepts
Battery (electricity)Constant (computer programming)Molecular dynamicsAtomic unitsScale (ratio)Computer scienceDynamics (music)PhysicsChemistryThermodynamicsComputational chemistryQuantum mechanicsProgramming languagePower (physics)AcousticsAdvancements in Battery MaterialsAdvanced Battery Technologies ResearchAdvanced Battery Materials and Technologies