Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol
Paolo De Angelis,
Roberta Cappabianca,
Matteo Fasano
et al.
Abstract:Lithium-ion batteries (LIBs) have become an essential technology for the green economy transition, as they are widely used in portable electronics, electric vehicles, and renewable energy systems. The solid-electrolyte interphase (SEI) is a key component for the correct operation, performance, and safety of LIBs. The SEI arises from the initial thermal metastability of the anode-electrolyte interface, and the resulting electrolyte reduction products stabilize the interface by forming an electrochemical buffer … Show more
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