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Pyrolysis & organics

TL;DR

This theme clusters corpus pages where reactive molecular simulations are used to describe thermal decomposition, oxidation, and C/H/O bond-network evolution in carbon-rich systems and related organics. It is a corpus-scoped synthesis page: use theme-combustion-flames-fuels for flame-first framing and theme-catalysis-surfaces when catalyst structure is the primary organizing axis.

Scope (in / out)

In corpus: coal and hydrocarbon pyrolysis, aviation-fuel decomposition, CO2 hydrogenation pathways that traverse C/H/O networks, carbon-surface reactivity, and oxidation-linked studies that overlap with combustion-adjacent reactive chemistry.

Out of scope here: oxide-focused mechanics pages without central organic bond chemistry (see theme-oxides-silica-ceramics). When a paper page is primarily organized around combustion or flame behavior, start in theme-combustion-flames-fuels and return here for pyrolysis and thermal-decomposition cross-links.

How this theme is organized in the corpus

The sections follow corpus organization rather than a full field taxonomy: pyrolysis anchors first, then closely related C/H/O pathway contexts (hydrogenation, carbon surfaces, and oxidation-coupled studies) that appear in the current wiki pages.

Literature review (this knowledge base)

This is a literature review of this knowledge base only, not a full external review.

Pyrolysis and carbonaceous materials

2014castro-marcano-journal-of-a-pyrolysis-large-scale is the central corpus anchor for large-scale Illinois no. 6 coal pyrolysis with ReaxFF. 2018ashraf-fuel-235-201-pyrolysis-binary extends that pyrolysis thread to supercritical binary fuel mixtures. 2021lele-fuel-297-202-reaxff-molecular adds aviation-fuel bicyclic decomposition and kinetics-oriented interpretation. For petroleum-coke sulfur chemistry framed directly as combustion, see 2018qifan-combustion-a-reaxff-simulations and the combustion hub theme-combustion-flames-fuels.

CO₂ hydrogenation and oxygenate formation

2015broqvist-venue-jp5b01597 documents CO2 hydrogenation chemistry with C/H/O network overlap relevant to pyrolysis-and-combustion-adjacent pathway questions. It is also a catalyst-surface page; this hub includes it when the user intent is product-network evolution rather than catalyst-first comparison.

Carbon surfaces and nanostructures

2013neyts-venue-c3nr00153a provides carbon-surface reaction context that helps bridge condensed-phase pyrolysis narratives and surface-mediated bond rearrangement. Pair with graphene-nanocarbon for broader nanocarbon context.

Oxidation coupling to mechanics and metals

2014sen-nat-oxidation-assisted-ductility links oxidation with mechanical response, while 2014zou-acta-materia-molecular-dynamics addresses oxygen transport and oxidation initiation in Ni. These pages are included as adjacent evidence when oxidation ingress and reactive pathway framing overlap with this theme's C/H/O reactivity lens.

Analysis and cross-cutting patterns

Across the linked corpus pages, temperature windows, model sizes, and simulation durations vary substantially between coal-scale models and smaller fuel-molecule studies. Cross-paper generalization should stay limited to claims explicit on each paper page. For method-first comparison across domains, use theme-reactive-md-corpus.

Debates, tensions, and limitations

  • Timescale interpretation: reactive MD pyrolysis trajectories are often shorter than experimental thermal histories, so rate and yield extrapolation should remain page-specific.
  • Model transferability: parameterization scope versus downstream application breadth remains a recurring concern; see transferability-reactive-ff and reaxff-family.
  • Boundary between hubs: catalyst-first interpretation can shift conclusions relative to pyrolysis-first framing; cross-check theme-catalysis-surfaces for the same paper when applicable.

Gaps and open directions (corpus view)

The domain:organics-polymers-pyrolysis bucket currently blends pyrolysis-first and combustion-first papers; this hub and theme-combustion-flames-fuels are complementary disambiguation layers. Coverage is still uneven across the domain list, so additional paper pages and refreshed source_refs are needed as curation advances.

Representative entry points

Methods and limitations

Reactive MD can expose plausible bond-network pathways but does not, by itself, establish definitive rate control without higher-level energetics or experimental triangulation. In pyrolysis contexts, mass-loss partitioning and product distributions can depend on mesoscale transport and phase behavior beyond what small reactive cells typically capture.

MAS / retrieval

id: concept:theme-pyrolysis-combustion-organics. Primary tagging is domain:organics-polymers-pyrolysis for pyrolysis-first pages; keep catalyst-first pages discoverable via theme-catalysis-surfaces and combustion-first pages via theme-combustion-flames-fuels. Refresh source_refs as additional corpus paper pages are upgraded.