Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect (AIP proof PDF)

Why confidence is med

The local extract is almost entirely AIP proofing instructions and author queries (normalized/extracts/2026mirakhory-venue-paper-2_p1-2.txt). Full Methods and Findings prose is taken from the sibling VOR page 2026mirakhory-venue-paper, which reads papers/Mirakhory_JCP_2026_Xe_I_II.pdf.

Summary¶

This corpus slug registers the AIP layout proof PDF papers/Mirakhory_JCP_2026_Xe_I_II_galley.pdf for the Journal of Chemical Physics article at DOI 10.1063/5.0302862 on iodine geminate recombination in supercritical xenon studied with ReaxFF molecular dynamics. The automated extract (normalized/extracts/2026mirakhory-venue-paper-2_p1-2.txt) is dominated by AIP eProof instructions and an AUTHOR QUERY FORM for Journal article number JCP25-AR-03845, not the full article narrative. The proof text asks authors to verify title spelling, affiliations, funding, and ORCID entries, and lists numbered queries (for example, clarifying what “following sections” refers to in a sentence about solvent pressure, consolidating duplicate references 23 and 33, supplying a volume number for reference 56, and confirming funder U.S. Department of Energy award DE-SC0022222). Scientific content—including ReaxFF Xe/I parametrization philosophy, large xenon cells, thermostat choices, production segments, and quantitative findings—is curated on 2026mirakhory-venue-paper because that page is tied to the readable article PDF papers/Mirakhory_JCP_2026_Xe_I_II.pdf.

Methods¶

This eProof ingests AIP author queries in the local extract, not a clean Methods table. The LAMMPS ReaxFF molecular dynamics protocol in the paper uses NVT at 290 K (with 2–200 bar-labeled supercritical state points in fixed-volume cells on the order of ~10,000 atoms and 0.25 fs time step in the version-of-record narrative), periodic boundaries, 1 ns trajectories, multi-thermostat Berendsen coupling, and a 1 ns (290 K, 58.98 bar) equilibration window for the large-cluster and bond-off dissociation experiments described on 2026mirakhory-venue-paper—treat that page as the scientific source of truth; N/A — this proof PDF is not a substitute. N/A — no NPT Parrinello/Rahman (or other) barostat in the NVT production plan as read from the VOR. N/A — no static electric field; N/A — no replica/metadynamics/umbrella sampling. 2 — Force-field training: the ReaxFF Xe/I CASSCF/DFT/CCSD training story is on the VOR page; N/A to extract protocol from this eProof. 3 — Static QM (standalone): N/A. 4 — Review — N/A.

Findings¶

I₂ geminate recombination in sc Xe—including caging (~2.5× local vs bulk density), energy transfer into the cluster coordination shell, and pressure/concentration sensitivity—is summarized on 2026mirakhory-venue-paper; comparisons to low-P and high-P limits are in that note, not the eProof file.
The AIP eProof is corpus metadata (bibliography cleanup, ORCID checks, duplicate references); it does not add kinetic data to the KB. Caveat — eProof may mismatch pagination and typography vs the VOR; see ## Limitations.

Limitations¶

Proof PDFs can differ in pagination from the published article. This slug duplicates content under a non-VOR file hash; always cite the DOI and prefer the VOR PDF for figures.

Relevance to group¶

Co-authored ReaxFF study from the van Duin group on solvent-mediated recombination and energy transfer.

Citations and evidence anchors¶

DOI: 10.1063/5.0302862.