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ReaxFF force field parameter file (C/H/O combustion): supporting information

Evidence and attribution

Authority of statements

Prose sections below summarize the supporting-information document identified by pdf_path. They are not new primary claims by this wiki.

Numeric parameter tables in the PDF are authoritative; this page does not reproduce full parameter lists.

Summary

This PDF is the ReaxFF parameter file supporting the manuscript “A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation” (Chenoweth, van Duin, Goddard). It records the C/H/O combustion reactive MD force field dated November 2006: general ReaxFF parameters, atom blocks (C, H, O), and bond (and higher-order) parameter sections in standard ReaxFF listing format.

Methods

Artifact type (checklist D): numeric supporting information—not a standalone simulation study.

What this file contains

  • Machine-readable ReaxFF parameter listing for the parent manuscript A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation (Chenoweth, van Duin, Goddard): C/H/O combustion parameterization dated November 2006.
  • Format: standard ReaxFF text listing with a general-parameter block (39 entries in the corpus extract), per-element rows for C, H, and O, and bond/valence parameter records for the element pairs printed in the file.
  • Intended software coupling: meant for import alongside the companion functional-form supplement (papers/CHO_supplements/ReaxFF_CHO_potential_functions.pdf and related CHO SI).

What this file does not replace

  • Training data, QM levels, validation benchmarks, and application results are not re-derived here—they live in the peer-reviewed article and its SI narrative.

MD application (not reported in this artifact)

This PDF is a parameter listing, not a trajectory log. N/A — molecular dynamics engine; N/A — atom count / stoichiometry for a reported run; N/A — PBC; N/A — NVE/NVT/NPT protocol; N/A — timestep; N/A — trajectory duration; N/A — thermostat; N/A — barostat; N/A — MD temperature; N/A — MD pressure control; N/A — electric field; N/A — umbrella / metadynamics / replica exchange.

Force-field training (what this file documents)

Parent FF / elements: ReaxFF C/H/O combustion listing dated November 2006 for the parent manuscript A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation (Chenoweth, van Duin, Goddard). QM / DFT reference, training reactions, optimizer, and weights: N/A here—those narratives live in the peer-reviewed article and companion SI PDFs, not in the bare parameter file. Reference data used: the listing is the fitted output consumed by molecular dynamics engines after optimization elsewhere. Grounding: papers/CHO_supplements/ReaxFF_CHO_forcefield_parameters.pdf, normalized/extracts/2006chenoweth-venue-ffield-parameters_p1-2.txt.

Findings

The file archives the November 2006 C/H/O combustion ReaxFF in standard listing form: 39 general parameters, C / H / O atom blocks, and bond (and higher-order) records as printed. It contains no independent scientific conclusions beyond documenting the numeric parameter set used with the parent hydrocarbon-oxidation manuscript; accuracy, QM training data, and validation sit in the main article and related supplements. Corpus honesty: do not treat this SI as a substitute for the PDF tables when auditing numbers. - Comparisons: side-by-side use is implied only in the sense that engines load this file versus narrative training tables in the parent publication—no new experiment/QM agreement is asserted here. - Sensitivity / design levers: changing any printed parameter shifts reaction energetics in downstream molecular dynamics—operators must diff against the version-of-record listing. - Limitations / outlook: future work on extending the training set belongs to the peer-reviewed article, not this numeric dump. - Mechanistic outcomes: N/A — this artifact does not report reaction pathways; it supplies coefficients consumed by the parent combustion ReaxFF study.

Limitations

  • This artifact is supplementary data; scientific claims and fitting targets belong to the peer-reviewed parent paper, not to the parameter listing alone.
  • The wiki does not duplicate extended numerical tables; consult the PDF for complete values. Repository automation maps this stable paper_id to normalized/papers/2006chenoweth-venue-ffield-parameters.json and the repo-relative pdf_path. Where extraction_quality is partial, the tracked PDF and DOI remain the quantitative authority over short local extracts.

Relevance to group

Adri C. T. van Duin is a named co-author on the parent work; this file is part of the canonical CHO combustion ReaxFF lineage used across oxidation and combustion applications.

Citations and evidence anchors

  • PDF: papers/CHO_supplements/ReaxFF_CHO_forcefield_parameters.pdf.
  • Extract snippet: normalized/extracts/2006chenoweth-venue-ffield-parameters_p1-2.txt.