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Updated: Jun 18, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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Replica exchange molecular dynamics for Li-intercalation in graphite: a new solution for an old problem

Heesoo Park1, David S Wragg1,2, Alexey Y Koposov1,2

  • 1Centre for Material Science and Nanotechnology, Department of Chemistry, University of Oslo P.O. Box 1033, Blindern Oslo 0371 Norway heesoo.park@smn.uio.no alexey.koposov@kjemi.uio.no.

Chemical Science
|February 26, 2024
PubMed
Summary

Lithium intercalation in graphite, crucial for Li-ion batteries, reveals intermediate structures. Advanced simulations show Li distribution, stacking, and spacing control rearrangement, with Li clustering observed.

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