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Suitability of the ReaxFF potential for MD modeling of lithium across low and high temperatures

Summary

The repository stores a Royal Society of Chemistry proof PDF for a forthcoming Physical Chemistry Chemical Physics article (manuscript identifier d5cp03414k on the proof cover). The archived text extract normalized/extracts/2025krstic-venue-paper-2_p1-2.txt contains publisher proof boilerplate and the graphical abstract wording only; it does not include the full article Introduction, Methods, Results, or Discussion needed for a complete methods-and-findings summary. The graphical abstract states that modeling lithium’s atomic-scale behavior is important for fusion plasma-facing components and lithium-ion batteries, and that doing so remains challenging across phase regimes—motivation language that orients the topic but does not specify simulation protocols, training sets, or numerical benchmarks. This wiki page therefore records corpus provenance and retrieval pointers rather than a substitute for reading the version-of-record article once DOI and final PDF are registered.

Methods

No reproducible simulation protocol can be extracted from the current corpus artifacts. The proof PDF is intended for layout checking; the extract does not list ReaxFF parameter files, QM training data, ensemble choices (NVE / NVT / NPT), time step (fs), ps or ns trajectory duration, supercell atom counts, PBC construction, thermostat (e.g. Berendsen, Langevin, Nosé–Hoover), barostat targets (GPa/bar), or LAMMPS/software version—N/A for all of the above in this wiki until the version-of-record is ingested. N/A — external electric field protocol in the current extract. N/A — replica exchange and metadynamics-class enhanced sampling in the current extract. Operators should attach the published PCCP PDF and extend normalized/extracts/ for full text. For related Li / ReaxFF workflows (distinct DOIs), use 2025krstic-venue-paper and 2023krstic-sputtering-r-paper as context only—not as documentation of this manuscript.

Findings

Beyond the graphical abstract headline reproduced in the proof extract, no quantitative results (barriers, diffusion coefficients, sputtering yields, equation of state data, etc.) are available from the corpus text. The proof’s purpose is layout verification; scientific findings must be taken from the peer-reviewed article after publication. When the version-of-record appears, expect the usual PCCP structure (abstract, introduction, computational and experimental details as applicable, results, conclusions) and update this page with section locators and verbatim numerical results only as supported by that source. N/A in this proof-only extract for kinetic mechanism and sensitivity to temperature in any quantitative sense.

Limitations

This entry is intentionally thin on science because the primary text is not in the extract. Do not infer ReaxFF performance for Li across temperature without the article body. DOI assignment should follow the final Crossref record; manuscript d5cp03414k suggests a candidate DOI pattern 10.1039/D5CP03414K, which must be verified on the publisher site. keyword:galley-or-proof-pdf flags non-VOR PDFs for retrieval hygiene.

Corpus artifacts

Treat papers/Krstic_PCCP_Li_2025_galley.pdf as a non-VOR proof; prefer the published PCCP PDF when available.

Relevance to group

Van Duin ReaxFF collaboration on lithium in extreme and electrochemical environments; substantive methodology overlaps should be confirmed against the final paper.

Citations and evidence anchors

RSC manuscript id d5cp03414k appears on the proof cover; assign doi from the published article page when available.

Reader notes (navigation)