<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>Enhancing the service life of natural rubber (NR) products, including antioxidants, is crucial to prevent rubber degradation and enhance its oxidation resistance. Phenolic antioxidant 2246 and cerium complex of p-amino salicylic acid (PAS-Ce) are utilized as NR antioxidants. Numerous studies have qualitatively analyzed the antioxidant mechanisms of these compounds. Building upon this perspective, this study quantitatively assessed the protective mechanisms of these antioxidants by combining experimental data with molecular simulations. Additionally, it compared their impacts on the thermal oxidative aging performance of NR. The findings revealed that the PAS-Ce/NR system exhibited the highest mechanical performance retention following multiple days of thermal-oxidative aging. Analyzing the PAS-Ce/NR system through ATR-FTIR and DTA techniques demonstrated that it had the lowest C=O content after thermal-oxidative aging. Furthermore, calculating the activation energy required for thermal-oxidative aging decomposition using the Kissinger and FWO methods indicated that PAS-Ce/NR had the highest activation energy, suggesting superior inhibitory effects against thermal-oxidative aging. Quantum mechanical simulations also illustrated that the dissociation energy of the O-H bond in antioxidants 2246 and PAS-Ce was lower than that of the C-H bond in NR. However, PAS-Ce exhibited a quicker capture of radical species, effectively delaying the oxidation reaction rate of NR molecular chains and thus more efficiently inhibiting the aging process. These insights contribute significantly to comprehending the antioxidative mechanisms in NR aging.</p>
</abstract>

Enhancing the service life of natural rubber (NR) products, including antioxidants, is crucial to prevent rubber degradation and enhance its oxidation resistance. Phenolic antioxidant 2246 and cerium complex of p-amino salicylic acid (PAS-Ce) are utilized as NR antioxidants. Numerous studies have qualitatively analyzed the antioxidant mechanisms of these compounds. Building upon this perspective, this study quantitatively assessed the protective mechanisms of these antioxidants by combining experimental data with molecular simulations. Additionally, it compared their impacts on the thermal oxidative aging performance of NR. The findings revealed that the PAS-Ce/NR system exhibited the highest mechanical performance retention following multiple days of thermal-oxidative aging. Analyzing the PAS-Ce/NR system through ATR-FTIR and DTA techniques demonstrated that it had the lowest C=O content after thermal-oxidative aging. Furthermore, calculating the activation energy required for thermal-oxidative aging decomposition using the Kissinger and FWO methods indicated that PAS-Ce/NR had the highest activation energy, suggesting superior inhibitory effects against thermal-oxidative aging. Quantum mechanical simulations also illustrated that the dissociation energy of the O-H bond in antioxidants 2246 and PAS-Ce was lower than that of the C-H bond in NR. However, PAS-Ce exhibited a quicker capture of radical species, effectively delaying the oxidation reaction rate of NR molecular chains and thus more efficiently inhibiting the aging process. These insights contribute significantly to comprehending the antioxidative mechanisms in NR aging.

Mechanical properties and quantum mechanical simulations of natural rubber composites with cerium complexes under aging conditions

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Enhancing the service life of natural rubber (NR) products, including antioxidants, is crucial to prevent rubber degradation and enhance its oxidation...

Mechanical properties and quantum mechanical simulations of natural rubber composites with cerium complexes under aging conditions

Published Online: May 27, 2024

Page range: 158 - 170

Received: Nov 26, 2023

Accepted: Apr 28, 2024

DOI: https://doi.org/10.2478/msp-2024-0013

Keywords
rare earth, natural rubber, anti-aging agents, quantum mechanical simulations

© 2024 Yilin Li et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Mechanical properties and quantum mechanical simulations of natural rubber composites with cerium complexes under aging conditions

Published Online: May 27, 2024

Page range: 158 - 170

Received: Nov 26, 2023

Accepted: Apr 28, 2024

DOI: https://doi.org/10.2478/msp-2024-0013

Keywordsrare earth, natural rubber, anti-aging agents, quantum mechanical simulations

© 2024 Yilin Li et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Keywords
rare earth, natural rubber, anti-aging agents, quantum mechanical simulations