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丁腈橡胶老化机理及抗老化性能研究：实验表征与分子模拟

A Study on the Aging Mechanism and Anti-Aging Properties of Nitrile Butadiene Rubber: Experimental Characterization and Molecular Simulation.

作者信息

Zhu Min, Huang Hanyuan, Li Haiyan, Huang Gui, Lan Jingjing, Fu Jing, Fan Juqin, Liu Yujun, Ke Zhiwu, Guo Xiaojie, Zhou Hongkuan, Li Yan

机构信息

Naval University of Engineering, Wuhan 430033, China.

China State Shipbuilding Corporation, Limited (CSSC) 719th Research Institute, Wuhan 430205, China.

出版信息

Polymers (Basel). 2025 May 23;17(11):1446. doi: 10.3390/polym17111446.

DOI:10.3390/polym17111446
PMID:40508688
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12158080/
Abstract

To tackle the degradation of sealing performance in nitrile butadiene rubber (NBR) seals due to material aging during long-term service, this study integrates experimental and molecular simulation methods to elucidate the aging mechanism. Experimental results reveal that the contents of C=C and C=O functional groups significantly decrease during aging, accompanied by enhanced hydrophobicity and increased crosslink density of NBR, indicating that crosslinking reactions dominate the aging process with the participation of C=C and C=O groups. Quantum mechanics (QM) and molecular dynamics (MD) simulations further demonstrate that α-H, C=C, and C≡N groups are preferentially oxidized due to their low bond energies. The oxidation of NBR generates unstable epoxy intermediates, which undergo chain scission to form ketones, aldehydes, and ultimately crosslinked structures. Using a multi-dimensional evaluation system based on bond dissociation energy (BDE), solubility parameter (Δδ), and migration coefficient (MSD), four antioxidants (4010NA, 4010, MC, and BHT) were screened. BHT emerges as the optimal choice, exhibiting superior free radical scavenging ability (BDE = 346.3 kJ/mol), good matrix compatibility (Δδ = 2.95), and anti-migration properties. The MD-based screening method established herein provides a theoretical basis for designing antioxidant systems in high-performance rubber materials, facilitating the development of advanced rubber products.

摘要

为解决丁腈橡胶（NBR）密封件在长期使用过程中因材料老化导致的密封性能下降问题，本研究结合实验和分子模拟方法来阐明老化机理。实验结果表明，老化过程中C=C和C=O官能团的含量显著降低，同时NBR的疏水性增强且交联密度增加，这表明交联反应在C=C和C=O基团的参与下主导了老化过程。量子力学（QM）和分子动力学（MD）模拟进一步证明，α-H、C=C和C≡N基团因其低键能而优先被氧化。NBR的氧化产生不稳定的环氧中间体，这些中间体发生链断裂形成酮、醛，最终形成交联结构。使用基于键解离能（BDE）、溶解度参数（Δδ）和迁移系数（MSD）的多维评估系统，筛选出了四种抗氧化剂（4010NA、4010、MC和BHT）。BHT成为最佳选择，表现出优异的自由基清除能力（BDE = 346.3 kJ/mol）、良好的基体相容性（Δδ = 2.95）和抗迁移性能。本文建立的基于MD的筛选方法为高性能橡胶材料中抗氧化体系的设计提供了理论依据，有助于先进橡胶产品的开发。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/d43c733739ee/polymers-17-01446-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/99e478ab5d82/polymers-17-01446-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/e1c552737946/polymers-17-01446-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/ff35db3ee29f/polymers-17-01446-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/44421222c419/polymers-17-01446-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/c5ca4d78b127/polymers-17-01446-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/eee8b68cd328/polymers-17-01446-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/5946bc660214/polymers-17-01446-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/9be483988482/polymers-17-01446-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/d43c733739ee/polymers-17-01446-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/99e478ab5d82/polymers-17-01446-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/e1c552737946/polymers-17-01446-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/ff35db3ee29f/polymers-17-01446-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/44421222c419/polymers-17-01446-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/c5ca4d78b127/polymers-17-01446-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/eee8b68cd328/polymers-17-01446-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/5946bc660214/polymers-17-01446-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/9be483988482/polymers-17-01446-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8daf/12158080/d43c733739ee/polymers-17-01446-g009.jpg

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Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review.利用分子模拟研究聚合物老化机理：综述
Polymers (Basel). 2023 Apr 18;15(8):1928. doi: 10.3390/polym15081928.
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Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation.
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