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

• DOI: 10.3390/polym17111446
• Publication Date: 2025-05-23T10:35:09Z
• Authors: Min Zhu; Hanyuan Huang; Haiyan Li; Gui Huang; Jingjing Lan; Jing Fu; Juqin Fan; Yujun Liu; Zhiwu Ke; Xiaojie Guo; Hongkuan Zhou; Yan Li
• Keywords: Characterization; 1,3-Butadiene

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