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Total Number of pages:7 (author proof, uncorrected)

Evidence and attribution

Authority of statements

This page describes a non-version-of-record AIP author proof PDF. For full Methods/Findings, see [[2018sengul-venue-reaxff-molecular]]; a later corrected proof is [[2018sengul-venue-total-number-2]].

Corpus role

Uncorrected AIP proof with author query forms for the acetic acid–water ReaxFF JCP paper; cite [[2018sengul-venue-reaxff-molecular]] for stable locators.

Summary

This ingest registers an AIP uncorrected author proof PDF (papers/Sengul_aceticacid_water_JCP_2018_proof.pdf), not the journal version of record. The file interleaves the manuscript text of ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid–water mixtures at elevated temperatures and pressures with publisher query forms about figure styling, thermostat language, and glossary entries for software such as ReaxFF, VMD, and ADF. Scientifically, the associated study parametrizes acetic acid and water within AMS ReaxFF, uses metadynamics to calibrate acid dissociation (\(K_a\)) against reference data, and runs canonical molecular dynamics with a 0.25 fs timestep and Berendsen thermostat across ambient to supercritical temperature and pressure grids. Structural analysis emphasizes radial distribution functions, hydrogen-bond populations, and clustering trends as a function of acetic acid mole fraction \(x_{\mathrm{HAc}}\). Full methods, finalized figures, and bibliographic cleanup appear on the curated article page [[2018sengul-venue-reaxff-molecular]]. Maintainer note: proof and alternate PDF roles are catalogued on GitHub: NON_PRIMARY_ARTICLE_PAPER_SLUGS.md.

Methods

Parameter merges, metadynamics window choices, and 1000-molecule bulk cells with scanned acetic acid mole fractions follow the published workflow summarized on [[2018sengul-venue-reaxff-molecular]] (issue PDF: papers/Sengul_aceticacid_water_JCP_2018_online.pdf). This proof duplicate is suitable for tracing editorial queries and hash-level manifest linkage, but operators should cite simulation protocols, thermodynamic state points, and analysis scripts from the online article page rather than from the proof pagination. Corrected-proof sibling [[2018sengul-venue-total-number-2]] may capture intermediate editorial states; the scientific MD definition (ensemble, duration, equilibration) remains aligned with the online entry.

MD pointers (version-of-record). For engine, PBC, timestep, thermostat, ensemble, temperature/pressure grids, and metadynamics calibration details, use [[2018sengul-venue-reaxff-molecular]]: ReaxFF molecular dynamics in ADF on 1000-molecule periodic cells (order \(10^4\) atoms depending on composition), 0.25 fs integration, Berendsen thermostat, NVT bulk sweeps with NPT metadynamics for \(K_a\), staged equilibration/production nanosecond segments, and N/A — electric field not used. This proof path is not authoritative for pagination or final copy edits.

Findings

The chemical narrative matches [[2018sengul-venue-reaxff-molecular]]: under ambient-like conditions, acid-rich compositions favor cyclic dimers and chain-like hydrogen-bond motifs that water can disrupt; upon approaching supercritical conditions, long-range spatial correlations weaken while short-range first-neighbor structuring can persist over the \(T,P\) sweeps reported. Because this file is a non-VOR artifact, quantitative RDF peaks, coordination numbers, and cluster statistics should be quoted from the version-of-record page after cross-checking figure labels.

Comparisons / sensitivity / limitations. Treat [[2018sengul-venue-reaxff-molecular]] as the experiment-anchored comparison hub for \(K_a\) calibration and for temperature/pressure/composition trends; this proof PDF may omit final figure labels. Limitations of author proofs are summarized under ## Limitations below.

Limitations

Author proofs may lack final editorial corrections present in the issue PDF; query forms are not part of the scientific record.

Relevance to group

Workflow duplicate for a van Duin-co-authored ReaxFF solution chemistry paper.

Reader notes (navigation)

Citations and evidence anchors

  • Prefer [[2018sengul-venue-reaxff-molecular]] for bibliographic completion once DOI is synced from the issue.