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This research aims to understand how chemical structure affects the stability of phenoxyl radicals in antioxidants.

March 5, 2026ACS OmegaOpen Access

Reactive MD Screening of Antioxidants for Substituent-Dependent Phenoxyl Radical Stability

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This research aims to understand how chemical structure affects the stability of phenoxyl radicals in antioxidants.
Conducted reactive molecular dynamics simulations using REACTER for 718 phenoxyl radicals.
Modeled reverse hydrogen transfer reactions with polyalphaolefin hydroperoxides.
Analyzed reaction rates based on time evolution of hydrogen transfer events.
Identified strong hydrogen bonding and steric hindrance as key factors decreasing reaction rates.
Confirmed hydrogen bonding as the main contributor to radical stability in slow reaction rates.
Demonstrated that reactive simulations can effectively screen antioxidant molecule designs.

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Molecular dynamics simulations explore antioxidant performance in lubrication, indicating structural factors affecting stability.

Ahmed et al. (2026) studied this question.

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