Propene oxidation pathways from ReaxFF NVT-MD (Scheme A, supporting information)

Evidence and attribution¶

Authority of statements

This page summarizes the supporting figure/scheme PDF. Time labels in the extract are reproduced as printed in the source; interpret chemistry with the figure in the PDF.

Summary¶

This supporting-information PDF presents Scheme A: propene oxidation pathways observed during ReaxFF NVT molecular dynamics simulations, for the manuscript “A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation” (Chenoweth, van Duin, Goddard). The extract records a sequence of species and time tags along the scheme as extracted from the figure text (formatting is dense in plain text).

Methods¶

The supporting figure records oxidation pathways observed in ReaxFF molecular dynamics in the NVT ensemble using the C/H/O combustion parameterization developed for the parent manuscript on hydrocarbon oxidation. Species along each pathway are tagged with times in picoseconds as printed on Scheme A (for example the extract lists steps such as O\(_2\) at 194.74 ps, subsequent adducts at 202.30 ps and 215.66 ps, and later events past 500 ps, with dense concatenation in plain text). Pathways are reconstructed from simulation trajectories and laid out as a reaction graph rather than as a single scalar rate measurement.

MD protocol (scheme-level only): molecular dynamics with ReaxFF in the NVT ensemble (as captioned on Scheme A). N/A — MD package name; N/A — atom counts / box vectors on this one-page SI; N/A — PBC details; Timestep: N/A — \(\Delta t\) not printed on Scheme A; Duration / stages: pathway labels include picosecond timestamps (194.74 ps, 202.30 ps, 215.66 ps, events past 500–1400 ps in the figure text) without a single continuous production segment length; N/A — thermostat parameters; Barostat: N/A — NPT (not stated for this scheme); Temperature: N/A — canonical T on the figure page—see parent article; Pressure / stress: N/A; Electric field: N/A; Replica / enhanced sampling: N/A. Grounding: papers/CHO_supplements/ReaxFF_CHO_pathways.pdf, normalized/extracts/2007chenoweth-venue-propene-combust-details-fig1_p1-2.txt.

Findings¶

Scheme A maps a multi-step propene oxidation network with species tagged at picosecond times along the path (e.g. O\(_2\) at 194.74 ps, later oxygenated adducts through 500+ ps, and late CO\(_2\) / H\(_2\)O-related steps past 500–1400 ps in the figure text). The diagram is evidence that NVT ReaxFF trajectories sample a rich sequence of intermediates for propene combustion chemistry under the parent CHO parameterization. Temperature, density, timestep, and quantitative branching are not specified on this one-page scheme; they appear in the main paper and full SI. Corpus honesty: plain-text extraction merges labels; use the PDF figure for authoritative connectivity.

Limitations¶

Plain-text extraction merges labels; use the vector/text PDF for unambiguous reading of species and arrows.
Quantitative rates and branching fractions are in the main paper and full SI, not inferred here.

Relevance to group¶

Adri C. T. van Duin is a named co-author on the parent manuscript; this artifact captures observed reaction topology for propene oxidation under ReaxFF—central to combustion-chemistry applications of the group’s reactive workflows.

Citations and evidence anchors¶

PDF: papers/CHO_supplements/ReaxFF_CHO_pathways.pdf.
Extract: normalized/extracts/2007chenoweth-venue-propene-combust-details-fig1_p1-2.txt.

These sections summarize what the checked-in extraction and abstracts support; they are not a substitute for the full PDF. For theme-level retrieval, see paper-index-by-domain and hubs linked from canonical_tags in the front matter above. Operators updating chunks should reconcile numbers with normalized/extracts/ and the version-of-record PDF when available.