- Article
22 Pages
ReaxFF molecular dynamics was used to examine oxygen–carbon bonding and carbon network reconstruction of pristine C60, monovacancy C59, and two specific C58 vacancy configurations at 1600-2800 K. Oxidation and oxygen-free conditions each used three independent trajectories and 200 ps production periods. At 2800 K and nominal oxygen loading of 0.5, the normalized C–O bond order sums were 0.04075 ± 0.03532 for V2-adj and 0.17501 ± 0.04520 for V2-sep. Their initial C–C retention fractions were 0.9617 ± 0.0397 and 0.6231 ± 0.1279, respectively. These late-stage differences persisted across bond order thresholds of 0.30–0.40. Matched oxygen-free controls showed substantial thermal reconstruction, especially for V1, demonstrating that connectivity replacement cannot generally be attributed to oxygen attack. The V2-sep mean was 7.85% below an additive two-V1 bonding benchmark, but the difference was smaller than its propagated sampling uncertainty. The results concern the selected configurations and parametrization, whose initial coordination environments differ; they do not establish universal vacancy separation effects or real soot oxidation kinetics.
Materials
22 October 2026




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