Skip to content

Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations (author manuscript PDF)

Evidence and attribution

Authority of statements

This corpus PDF is an Elsevier author’s personal copy with repository/copyright banner pages; extraction quality is partial. Prefer the journal version-of-record for stable pagination.

Summary

This slug tracks an Elsevier author’s personal copy (repository/copyright banners) of the Castro–van Duin Combustion and Flame article: ReaxFF reactive MD comparing thermal versus catalytic 1-heptene cracking on amorphous silica, hydrated silica, and aluminosilicate interfaces at 1750–1950 K. The primary curated narrative and stable pagination sit on 2013castro-marcano-combustion-a-comparison-thermal. Scientifically, the paper targets aviation-relevant hydrocarbon pyrolysis in contact with acidic oxide surfaces—contrasting gas-phase-like thermal cracking with surface-mediated routes that matter for catalytic combustors and soot precursor chemistry (article framing; sibling page).

Methods

  • ReaxFF in LAMMPS with the hydrocarbon/silica parameter line cited in the paper; ~45 Å cubic cells under three-dimensional periodic boundary conditions (PBC) at 0.2–0.3 g/cm³ with 100 1-heptene molecules plus an oxide nanoparticle (~2250 atoms total); 0.25 fs integration, Berendsen thermostat (τ = 100 fs), staged heating then 5000 ps NVT production at 1750, 1850, and 1950 K (full table on 2013castro-marcano-combustion-a-comparison-thermal).
  • Barostat / pressure coupling: N/A — production segments summarized here are NVT molecular dynamics without a Parrinello–Rahman barostat; initial density is set by the cubic cell construction rather than a constant GPa target during production.
  • This PDF: same article text with banner pages; extraction_quality: partial.
  • Observables: species inventories and reaction pathways are extracted from bond-order-based ReaxFF output to classify C–C scission vs surface H-transfer events as a function of oxide composition and temperature (see sibling page for figure pointers).

Findings

  • Cracking yields H₂ and a distribution of C₁–C₇ fragments through a dense reaction network; thermal paths emphasize C–C scission and radical propagation, while catalytic paths add protonation/dehydrogenation-like events at oxide surfaces (see 2013castro-marcano-combustion-a-comparison-thermal).
  • Comparative readout: Brønsted acidity and water content on aluminosilicate motifs shift the branching between gas-like products and oxygenated/surface-bound intermediates relative to dry silica scenarios (article emphasis; sibling page).
  • Comparisons: The article frames product families against experimental hydrocarbon cracking literature at a qualitative level (see sibling VOR page for citations).
  • Sensitivity: Reported mechanistic differences track temperature (1750–1950 K) and oxide composition (silica vs hydrated vs aluminosilicate) as primary levers.
  • Limitations & outlook: Banner PDFs and partial extraction motivate caution for automated pipelines; authors acknowledge elevated temperature and empirical reactive parameters when discussing quantitative agreement with experiment (see Limitations below and VOR page).
  • Corpus honesty: This slug tracks papers/Castro_CombFlame_heptene_2013.pdf (author personal copy bytes); prefer [[2013castro-marcano-combustion-a-comparison-thermal]] for version-of-record pagination and [[2013castro-marcano-combustion-a-comparison-thermal-2]] for the Elsevier proof lineage when provenance matters.

Limitations

Banner pages and non-VOR layout hinder automated extraction; elevated T and empirical reactive parameters limit quantitative product agreement with experiment.

For literature citations, prefer [[2013castro-marcano-combustion-a-comparison-thermal]] for stable pagination; use this slug only when provenance must reference papers/Castro_CombFlame_heptene_2013.pdf bytes specifically.

Operator note: if banner text ever pollutes extracts, strip it before automated snippet pipelines; the science lives in the same DOI as the VOR entry above.

Relevance to group

van Duin co-authorship on aviation-fuel-relevant ReaxFF cracking; this entry records alternate corpus bytes only.

Citations and evidence anchors

Reader notes (navigation)