ArticleACS applied materials & interfaces2026
Dynamic Evolution and Degradation of Silicon-Electrolyte Interfaces under Cycling via Chemical Potential-Controlled Molecular Dynamics.
Article in ACS applied materials & interfaces, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Silicon is a promising high-capacity anode material for next-generation lithium-ion batteries, but its large volume change and unstable solid-electrolyte interphase (SEI) cause rapid capacity fading. To uncover the atomistic origins of this degradation, we develop a chemical-potential-controlled reactive molecular dynamics framework that enables explicit multicycle lithiation-delithiation simulations of silicon anodes. By tuning the electronegativity of Si atoms, the chemical potential of lithium is modulated to drive spontaneous insertion and extraction, mimicking charging and discharging. The simulations capture the key electrochemical behaviors, including Li migration, anode expansion-contraction, and SEI evolution. Under fast charging, accelerated Li insertion induces severe Si dissolution, volume loss, and reduced lithium retention. Concurrently, ethylene carbonate (EC) decomposes at the Si surface through ring opening, releasing C
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