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

Evidence and attribution

Authority of statements

This page describes a non-version-of-record author proof PDF in the corpus. Scientific content is summarized on the version-of-record article page 2018sengul-venue-reaxff-molecular (see also the uncorrected proof 2018sengul-venue-total-number).

Summary

This corpus file is an AIP eProof PDF for The Journal of Chemical Physics (article checklist and publisher queries on the first pages, then the manuscript body). It is the corrected proof variant (Sengul_aceticacid_water_JCP_2018_proof_corrected.pdf); the substantive research is the same reactive molecular dynamics study of acetic acid–water mixtures across ambient and supercritical conditions reported in the version-of-record article. The proof exists so authors could answer copy queries and confirm figures before typesetting; it should not be treated as the canonical paginated article for citation, but it preserves the same scientific narrative as the online journal PDF.

Methods

This note does not replace the full Methods on 2018sengul-venue-reaxff-molecular, which is grounded in papers/Sengul_aceticacid_water_JCP_2018_online.pdf and the article text. In brief, the work merges ReaxFF water and biomolecular acetic-acid parameters, adjusts O–C–O valence conjugation so that metadynamics on acetic acid dissociation reproduces a realistic acid dissociation constant (\(K_a\)), and then runs canonical molecular dynamics in ADF with 0.25 fs timesteps, Berendsen thermostats, and 1000-molecule cells. Simulations scan composition and density, heat to high temperature in controlled steps, and analyze radial distribution functions, hydrogen-bond statistics, and clustering in acid-rich versus water-rich regimes, including supercritical states where hydrogen-bond criteria are broadened. Readers reproducing the study should follow timestep, ensemble, equilibration lengths, and analysis windows exactly as listed on the primary article page and in the published paper.

Findings

The proof carries the same conclusions as 2018sengul-venue-reaxff-molecular: at ambient conditions, cyclic dimers and chain-like acetic acid assemblies appear when the mixture is acid-rich, while added water disrupts those motifs and shifts pair correlations toward dipole-like ~4 Å features. Water–water structure matches experimental-like shells at high water content and becomes increasingly distorted as acetic acid dominates. In the supercritical regime, longer-range order weakens relative to ambient liquid structure, yet some first-neighbor acid–water correlations persist at lower supercritical temperatures before fading at higher temperatures within the range examined. These statements mirror the primary article’s Results and are not independent experimental findings of this wiki.

Limitations

Proof PDFs may differ slightly from the final typeset article in pagination, figure coloring, or copy edits; use the publisher’s final version for citation-critical text.

Reader notes (navigation)