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Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics (AIP author proof PDF)

Corpus role

AIP author proof / query PDF for the same J. Chem. Phys. article as [[2023kritikos-venue-paper]]; use that page for stable Methods, Findings, and citation locators.

Summary

This ingest records an AIP author proof / query PDF for Kritikos, Lele, van Duin, and Giusti, J. Chem. Phys., on electrostatically biased hydrocarbon oxidation and combustion (DOI 10.1063/5.0134785). The science investigates how external electric fields couple to ReaxFF charge equilibration, reaction barriers, and macroscopic n-dodecane + O₂ trajectories—topics summarized authoritatively on [[2023kritikos-venue-paper]] using the version-of-record PDF. This duplicate page exists because proof PDFs are common in the corpus and must remain traceable without confusing page citations.

Methods

Corpus role (galley / author proof)

Duplicate AIP proof PDF for DOI 10.1063/5.0134785; pagination and figure labels may be non-final.

Protocol pointer

Science layers (DFT charge benchmarks, ReaxFF CHO-2016, NEB, bimolecular collisions, n-dodecane/O\(_2\) E-field cells) are summarized on [[2023kritikos-venue-paper]]—use that page for ensemble, dimensions, and field strengths.

For retrieval convenience (mirroring the VOR summary): the article cross-checks ReaxFF QEq polarization under fields against DFT, uses NEB to quantify barrier shifts for selected oxidation vs pyrolysis steps, probes bimolecular collisions to separate Lorentz vs Coulomb contributions, and finally runs large n-dodecane/O\(_2\) cells to see how fields partition energy among translation, rotation, and vibration during combustion-like chemistry.

4 — Duplicate / proof PDF (no standalone protocol on this slug)

N/A — do not use this AIP proof file for final pagination or for reproducing full MD enumerations; all engine, system, ensemble, E-field magnitudes, and DFT settings belong on [[2023kritikos-venue-paper]].

Bridge to version-of-record MD keywords (for retrieval; see VOR for numbers)

LAMMPS + ReaxFF CHO-2016 on PBC supercells with 0.25 fs-order timesteps and NVT/NVE-class stages over ps–ns for gaseous n-dodecane/O\(_2\); Hydrostatic pressure in bar-scale targets is N/A for the dilute-gas combustion examples highlighted in the abstract, whereas Nose–Hoover/Berendsen-style thermostats appear in the full article; E-field magnitudes in V m\(^{-1}\) are not reprinted on this proof page.

Findings

Mirror [[2023kritikos-venue-paper]] for substantive results; do not cite page numbers from this proof in external manuscripts.

Retrieval: keep this slug for hash provenance; deduplicate chunks with the VOR page by DOI.

Chunk builders: when both proof and VOR PDFs exist for 10.1063/5.0134785, align section anchors and page locators with [[2023kritikos-venue-paper]] so MAS consumers do not ingest pagination from non-final AIP proof files.

For science content—QEq vs DFT field polarization, NEB reaction barriers under electrostatic bias, Lorentz-related collisions, and combustion-scale temperature/pressure-like driving forces in dodecane/O\(_2\) flames—treat the version-of-record PDF (see [[2023kritikos-venue-paper]]) as authoritative; this proof is only for provenance and can carry uncertain pagination. Open question routing: use the JCP Discussion and outlook there rather than this wiki for post-publication kinetics uncertainties compared to experiment or laminar flame data.

Limitations

Proof PDFs carry publisher queries, provisional pagination, and sometimes placeholder metadata—do not cite this file’s page numbers as final. Prefer [[2023kritikos-venue-paper]].

Reader notes (navigation)

If automated pipelines ingest both proof and VOR PDFs for one DOI, keep pdf_sha256 rows distinct and point wiki prose to the published slug for Methods details and SI references. Field strengths and system sizes reported in the VOR are the only defensible basis for comparing this work to plasma or spark experiments.

Relevance to group

Duplicate galley registration for the van Duin/Lele/Giusti field-coupled combustion JCP article.

Citations and evidence anchors

Reader notes (navigation)