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Volume 31
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10.3390/molecules31101730
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Accelerated Oxidative Degradation of Polystyrene: Correlating UV Aging with Reactive Molecular Dynamics

by
Sylwia Pasieczna-Patkowska
1,
Marcin Cichy
1,
Monika Panczyk
1,
Krzysztof Nieszporek
2 and
Tomasz Panczyk
3,*
1
Department of Chemical Technology, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Sklodowska University in Lublin, pl. Maria Curie-Sklodowska 3, 20031 Lublin, Poland
2
Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Sklodowska University in Lublin, pl. Maria Curie-Sklodowska 3, 20031 Lublin, Poland
3
Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 8, 30239 Cracow, Poland
*
Author to whom correspondence should be addressed.
Molecules 2026, 31(10), 1730; https://doi.org/10.3390/molecules31101730
Submission received: 9 March 2026 / Revised: 13 May 2026 / Accepted: 18 May 2026 / Published: 19 May 2026
(This article belongs to the Special Issue Micro- and Nanoplastics: Fundamental Research, Environmental and Health Risks, and Mitigation Strategies)
Versions Notes

Abstract

This study investigates the oxidative degradation of polystyrene (PS) through a synergistic framework integrating UV-C-accelerated aging with Reactive Molecular Dynamics (ReaxFF) simulations. To bridge the gap between experimental and computational timescales, shock compression was employed in the simulations as an accelerator of degradation reactions. ATR-FTIR spectroscopy revealed the emergence of carbonyl (1717 cm−1) and peroxyester (1760 cm−1) bands, alongside dominant ether-type oxygen bridges (1260, 1209 cm−1). These experimental data, particularly the depletion of native aromatic bands (1492, 1451 cm−1), provide direct empirical validation of the ring-ring cross-linking and radical-mediated oxidation pathways predicted by the ReaxFF model. The results demonstrate that theory-guided diagnostics offer a robust mechanism for understanding the atomic-level restructuring of the polymer matrix. Significantly, the formation of hydrophilic oxygenated groups increases the bioavailability and environmental hazard potential of fragmented PS microplastics, providing critical insights into their long-term ecological fate.
Keywords: polystyrene; EPS; ReaxFF; degradation; FT-IR; surface polystyrene; EPS; ReaxFF; degradation; FT-IR; surface

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MDPI and ACS Style

Pasieczna-Patkowska, S.; Cichy, M.; Panczyk, M.; Nieszporek, K.; Panczyk, T. Accelerated Oxidative Degradation of Polystyrene: Correlating UV Aging with Reactive Molecular Dynamics. Molecules 2026, 31, 1730. https://doi.org/10.3390/molecules31101730

AMA Style

Pasieczna-Patkowska S, Cichy M, Panczyk M, Nieszporek K, Panczyk T. Accelerated Oxidative Degradation of Polystyrene: Correlating UV Aging with Reactive Molecular Dynamics. Molecules. 2026; 31(10):1730. https://doi.org/10.3390/molecules31101730

Chicago/Turabian Style

Pasieczna-Patkowska, Sylwia, Marcin Cichy, Monika Panczyk, Krzysztof Nieszporek, and Tomasz Panczyk. 2026. "Accelerated Oxidative Degradation of Polystyrene: Correlating UV Aging with Reactive Molecular Dynamics" Molecules 31, no. 10: 1730. https://doi.org/10.3390/molecules31101730

APA Style

Pasieczna-Patkowska, S., Cichy, M., Panczyk, M., Nieszporek, K., & Panczyk, T. (2026). Accelerated Oxidative Degradation of Polystyrene: Correlating UV Aging with Reactive Molecular Dynamics. Molecules, 31(10), 1730. https://doi.org/10.3390/molecules31101730

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