Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture
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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BibTeX
@article{ishida2026coarsegrained,
title = {{Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture}},
author = {Takato Ishida and Emmanuel Richaud},
journal = {Journal of Vinyl and Additive Technology},
year = {2026},
month = sep,
doi = {10.1002/vnl.70104},
eprint = {2602.10954},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05756788v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture
AU - Takato Ishida
AU - Emmanuel Richaud
PY - 2026
DA - 2026/09/21
JO - Journal of Vinyl and Additive Technology
DO - 10.1002/vnl.70104
UR - https://hal.science/hal-05756788v1
AB - 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.
SN - 1083-5601
SN - 1548-0585
ER -