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Reactive force fields: concepts of ReaxFF and applications to high-energy materials

NON_PRIMARY catalog

papers/vanDuin_IJEMCP_2013_galley.pdf is editorial / production correspondence rather than a standalone research article PDF in the corpus interpretation. See docs/corpus/NON_PRIMARY_ARTICLE_PAPER_SLUGS.md section F. Use the sibling journal PDF paper:2013ijemcp1202-1-5739-venue-paper (papers/IJEMCP1202(1)-5739.pdf) for article text when curating prose.

Evidence and attribution

Authority of statements

This page documents ingest provenance and navigation between galley fragments. Detailed tutorial content should be verified against the full IJEMCP article PDF, not only p1–2 extracts.

Summary

The corpus associates paper:2013vanduin-venue-paper with a Begell House galley PDF whose early pages are dominated by publisher instructions and production correspondence, which makes automated extraction a poor primary source for the scientific text. The embedded bibliographic hints nonetheless point to a review-style article titled “Reactive force fields: concepts of ReaxFF and applications to high-energy materials,” authored by Adri van Duin, Osvalds Verners, and Yun-Kyung Shin, aimed at energetic materials and chemical propulsion readership. A parallel ingest with a cleaner article path exists as paper:2013ijemcp1202-1-5739-venue-paper, sharing the same conceptual purpose: explain ReaxFF concepts (bond order vs distance, charge equilibration, training philosophy) and illustrate applications to nitramines, binders, and metallic energetic formulations.

Methods

4 — Reviews / perspectives (non-simulation primary on this slug). This pdf_path (papers/vanDuin_IJEMCP_2013_galley.pdf) is catalogued as non-primary: the normalized extract is dominated by Begell House production correspondence and proofing instructions (normalized/extracts/2013vanduin-venue-paper_p1-2.txt), not typeset article Methods. Operators should treat 2013ijemcp1202-1-5739-venue-paper (papers/IJEMCP1202(1)-5739.pdf) as the location for any peer-reviewed exposition of how ReaxFF concepts (bond order vs distance, charge equilibration, training philosophy) are tied to energetic materials case studies.

1 — MD application. N/A — no reproducible production MD protocol (engine, timestep, thermostat, barostat, T/P schedules) can be read from the correspondence PDF/extract on this slug.

2 — Force-field training. N/A — same reason; any parameterization workflow text must be taken from the article PDF sibling, not from publisher front matter here.

3 — Static QM / DFT-only. N/A — not recoverable as a standalone DFT methods report from this ingest path.

Findings

Corpus honesty. Findings, benchmarks, and tutorial-style conclusions for “Reactive force fields: concepts of ReaxFF and applications to high-energy materials” are not excerptable from papers/vanDuin_IJEMCP_2013_galley.pdf. For the article’s intended review outcomes—contrasting QM vs classical modeling for energetic materials, discussing reactivity sensitivity to parameterization, and stating limitations of bond-order reactive models—use paper:2013ijemcp1202-1-5739-venue-paper and its pdf_path.

Outcomes & mechanisms / comparisons / sensitivity / limitations (authored). N/A on this slug beyond navigation: the galley fragment does not carry stable Results text; do not paraphrase OCR boilerplate as science.

Limitations

DOI is not recorded in frontmatter from garbled OCR lines—do not fabricate. extraction_quality: partial reflects non-article front pages. Automated DOI extraction from OCR-noisy lines is disallowed by project policy; add doi only from publisher metadata you can verify.

Reader notes (navigation)

This slug exists because paper_id stability matters more than filename aesthetics; when editors need tutorial prose, use 2013ijemcp1202-1-5739-venue-paper and keep this page as a pointer for galley provenance. Refresh source_refs only when new peer-reviewed anchors appear—do not mirror long narratives into normalized/ JSON.

Relevance to group

Operator record for a non-primary galley path; canonical teaching content is cross-linked to 2013ijemcp1202-1-5739-venue-paper.

Citations and evidence anchors