Replica exchange molecular dynamics for Li-intercalation in graphite: a new solution for an old problem.

ABSTRACT: Li intercalation and graphite stacking have been extensively studied because of the importance of graphite in commercial Li-ion batteries. Despite this attention, there are still questions about the atomistic structures of the intermediate states that exist during lithiation, especially when phase dynamics cause a disordered Li distribution. The Li migration event (diffusion coefficient of 10^-5 nm² ns^-1) makes it difficult to explore the various Li-intercalation configurations in conventional molecular dynamics (MD) simulations with an affordable simulation timescale. To overcome these limitations, we conducted a comprehensive study using replica-exchange molecular dynamics (REMD) in combination with the ReaxFF force field. This approach allowed us to study

SUBMITTER: Park H 

PROVIDER: S-EPMC10882458 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature