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Nanoscale author proof (d2nr00203e) — PAN blend carbon fiber precursors

Summary

This corpus row stores a Nanoscale author proof PDF for Qian Mao et al., Nanoscale 2022, DOI 10.1039/d2nr00203e, on cost-effective polyacrylonitrile (PAN)-based blend precursors for carbon fibers. Author proofs are pre-publication layout files that may still carry publisher queries, non-final figure captions, or pagination that differs from the issue PDF. For figures, supporting information pointers, and editorially finalized text, use [[2022mao-venue-d2nr00203e]], which references the version-of-record PDF path in this repository. The scientific content, as summarized on that page, combines ReaxFF reactive molecular dynamics of carbonization with Raman spectroscopy and transmission electron microscopy on blends that include neat and oxidized PAN, PAN/nylon 6,6, and PAN/cellulose, interpreting ring formation, heteroatom species, and graphitic character during pyrolytic conversion. Carbon fiber manufacturing depends on how precursor chemistry translates to turbostratic graphitic domains; the article positions simulations as a way to rationalize why certain blends yield higher apparent crystallinity after pyrolysis when experiments are compared side by side.

Methods

This corpus page registers the Nanoscale author proof bytes only; the version-of-record article with finalized layout, ReaxFF + RDF + Raman/TEM protocols, and numerical tables is 2022mao-venue-d2nr00203e (papers/Mao_Nanoscale_PAN_blend_carbonfibers_2022.pdf). Do not re-cite timestep, supercell sizes, or Raman peak positions from the proof alone.

MD application (ReaxFF pyrolysis): N/A in this file — the peer-reviewed Methods in [[2022mao-venue-d2nr00203e]] list LAMMPS-based reactive MD, NVT-style heating programs, and slab/periodic models for PAN-blend carbonization; the proof PDF is not the citation-stable source for those numbers.

Force-field and QM training: N/A in this file — parameter lineage, DFT/QM training sets, and refinement cycles are on the VOR page and its SI.

Experiments: Raman and TEM on pyrolyzed fibers; full sample history, furnace program, and Raman assignments: VOR Methods/SI — N/A to re-derive from this proof slug.

MD slot coverage (proof file — defer to VOR for numbers): N/A duration in ps/ns on this page — equilibration and production lengths are in [[2022mao-venue-d2nr00203e]]. N/A thermostat (Nose–Hoover / Langevin) damping — use VOR / SI. N/A independent hydrostatic pressure control for the NVT ramp (see VOR). N/A exact temperature (K) timetables here — the VOR Methods list RDF-based T programs for ReaxFF pyrolysis**.

Findings

Outcomes / mechanisms (defer to VOR): The VOR page summarizes ReaxFF carbonization of PAN-blend models and links RDF/sp\(^2\)-proxy trends to Raman/TEM on fibers after pyrolysis — the version-of-record PDF is the citation source (not the author proof). Comparisons: The manuscript compares neat and oxidized PAN, PAN/nylon, and PAN/cellulose in Raman/TEM space; sensitivity to blend composition and T-time in furnace protocols is in the full article (not repeated here). Limitations / outlook: This page is not a version-of-record; uncertainties in D:G-ratio inference and Raman peak fits are on the VOR (see [[2022mao-venue-d2nr00203e]] ). Corpus honesty: The local pdf_path is a proof PDF duplicate — use VOR for pagination, SI, and repro reactive-MD settings.**

Limitations

Proof PDFs can lack final copy edits and may not reflect the same figure resolution as the published issue. Cite [[2022mao-venue-d2nr00203e]] for stable scholarly references. Automated pipelines should not treat author-query banners as scientific content when building retrieval chunks. Supplementary Raman peak assignments live on the VOR page’s SI references.

Relevance to group

Workflow duplicate for van Duin-co-authored Nanoscale ReaxFF pyrolysis and carbonization work.

Reader notes (navigation)

Citations and evidence anchors