Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture

Takato Ishida; Emmanuel Richaud

doi:10.1002/vnl.70104

journal article Open Access Apr 06, 2026

Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture

Takato Ishida

Emmanuel Richaud

Journal of Vinyl and Additive Technology · Wiley

View at Publisher Save 10.1002/vnl.70104

Abstract

ABSTRACT
Industrial polymeric materials often rely on antioxidants to achieve long‐term reliability. Previous studies have frequently discussed the stabilization effect in the presence of macroscopic additive migration. However, the micro‐ to mesoscale coupling between polymer dynamics and antioxidant molecular dynamics remains insufficiently understood. In this study, we extend a polymer dynamics simulation framework that can account for oxidative aging. We also update the model so that it can explicitly incorporate antioxidant molecules into the simulation. As a result, the framework enables us to quantify how the molecular architecture of antioxidants affects oxidation kinetics, which has previously been inferred only indirectly from apparent changes in reaction rates. It also allows us to evaluate the effects of antioxidant concentration and molecular architecture on the spatial heterogeneity of oxidative aging.

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Details

Published: Apr 06, 2026
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Authors

T

Takato Ishida

Department of Materials Physics Nagoya University Nagoya Japan; Institute for Advanced Research Nagoya University Nagoya Japan

E

Emmanuel Richaud

Laboratoire PIMM, Arts et Metiers Institute of Technology, CNRS Cnam HESAM Universite Paris France

Funding

Japan Society for the Promotion of Science Award: 24K20949

Casio Science Promotion Foundation

Cite This Article

Takato Ishida, Emmanuel Richaud (2026). Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture. Journal of Vinyl and Additive Technology. https://doi.org/10.1002/vnl.70104

Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture

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