Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol.

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 window. This article aims to make a first-but important-step towards enhancing the parametrization of a widely-used reactive force field (ReaxFF) for accurate molecular dynamics (MD) simulations of SEI components in LIBs. To this end, we focus on Lithium Fluoride (LiF), an inorganic s

SUBMITTER: De Angelis P 

PROVIDER: S-EPMC10782028 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature