关键词: 计算化学, 锂离子电池, 分子模拟, 电解液, 快速充电

Abstract: Molecular dynamics simulations have become an indispensable tool in chemical and materials science research, yet undergraduate curricula often lack adequate training in this methodology. To cultivate students’ computational chemistry skills and deepen their understanding of lithium-ion batteries as a crucial electrochemical energy storage technology, we designed an integrated experiment combining molecular dynamics simulations with electrochemical testing. This laboratory course focuses on a previously unreported fast-charging electrolyte system for lithium-ion batteries, encompassing key computational procedures including molecular modeling, solution structure optimization, isothermal-isobaric (NPT) and isothermal-isochoric (NVT) ensemble simulations, and electrolyte property calculations. The experimental component further involves assembling coin cells with the developed electrolyte and evaluating their fast-charging performance. By first analyzing electrolyte properties through simulation and then experimentally validating the fast-charging performance, students gain comprehensive training in theoretical analysis, software applications, and experimental techniques, thereby enhancing their ability to integrate theory with practice to solve complex scientific problems.

Key words: Computational chemistry, Lithium-ion battereis, Molecular simulation, Electrolyte, Fast charging