碳纳米管对HNBR拉伸性能影响的模拟研究
Simulation Study on Effect of Carbon Nanotubes on Tensile Properties of HNBR
DOI: 10.12677/japc.2026.154028, PDF,    科研立项经费支持
作者: 李 果：南京工程学院机械工程学院，江苏 南京；南京工业大学机械工程学院，江苏 南京；中电科联海创智信息科技有限公司，新疆 乌鲁木齐；常州大学绿色过程装备江苏省高校重点实验室，江苏 常州；仲蕊瑞, 张 烽*, 谭 超*, 郑超越：南京工程学院机械工程学院，江苏 南京；巩建鸣：南京工业大学机械工程学院，江苏 南京；苏 浩：中电科联海创智信息科技有限公司，新疆 乌鲁木齐
关键词: 氢化丁腈橡胶；碳纳米管；分子动力学模拟；表面功能化；力学性能；Hydrogenated Nitrile Rubber； Carbon Nanotubes； Molecular Dynamics Simulation； Surface Functionalization； Mechanical Properties
摘要: 本研究采用分子动力学(MD)模拟，探讨碳纳米管(CNTs)手性及表面功能化对氢化丁腈橡胶(HNBR)拉伸行为的影响。使用COMPASS III力场，构建了纯HNBR、含(9,9)和(12,6) CNTs以及含不同官能团的复合材料模型。结果表明，(9,9) CNTs因较高的轴向刚度表现出更优的增强效果。表面功能化显著改善了界面载荷传递，其中CNT-COOH的拉伸强度最高，这归因于羧基形成了致密的多点氢键网络。本研究为高性能橡胶纳米复合材料的设计提供了理论基础。
Abstract: In this study, molecular dynamics (MD) simulation was employed to investigate the effects of carbon nanotube (CNT) chirality and surface functionalization on the tensile behavior of hydrogenated nitrile butadiene rubber (HNBR). Based on the COMPASS III force field, composite models were constructed, including pure HNBR, HNBR reinforced with (9,9) and (12,6) CNTs, and HNBR filled with CNTs modified by different functional groups. The results show that (9,9) CNTs exhibit superior reinforcement performance due to their higher axial stiffness. Surface functionalization significantly improves interfacial load transfer. Among all modified systems, the CNT-COOH composite achieves the highest tensile strength, which is attributed to the dense multi-site hydrogen bond network formed by carboxyl groups. This study provides a theoretical basis for the design of high-performance rubber nanocomposites.
文章引用：李果, 仲蕊瑞, 张烽, 谭超, 郑超越, 巩建鸣, 苏浩. 碳纳米管对HNBR拉伸性能影响的模拟研究[J]. 物理化学进展, 2026, 15(4): 289-300. https://doi.org/10.12677/japc.2026.154028

参考文献

[1] Gao, X., Wang, X., Pan, W., Wang, M., Xu, X., Li, Z., et al. (2025) Highly Hydrogenated, Solvent-Resistant, Low-Temperature Conductive Nitrile Rubber for Multifunctional Sensors. Chemical Engineering Journal, 504, Article ID: 158735.
https://doi.org/10.1016/j.cej.2024.158735
[2] Guo, Y., Tian, H., Zhang, H., Xiang, G., Han, J., Ning, N., et al. (2023) High Heat-and Oil-Resistant and Gas Barrier Thermoplastic Elastomers Based on Hydrogenated Nitrile Rubber and Fluoro-Copolymer. Industrial & Engineering Chemistry Research, 62, 15490-15498.
https://doi.org/10.1021/acs.iecr.3c02026
[3] Hu, G., Ou, J., Tang, K., Luo, H. and Wang, G. (2024) Influence of Particle Size on Friction and Wear Behavior of Hydrogenated Nitrile Rubber. Tribology Letters, 72, Article No. 52.
https://doi.org/10.1007/s11249-024-01854-4
[4] Li, R., Zhou, J., Zhang, Y., He, Y., Shen, R., Ming, S., et al. (2025) Performance Changes and Mechanism Research of Hydrogenated Nitrile Rubber in Oil and Gas Well Environments. In: Lin, J., Ed., Proceedings of the International Field Exploration and Development Conference 2024, Springer, 1-11.
https://doi.org/10.1007/978-981-96-4922-8_1
[5] Mu, F., Yin, H., Liu, X., Nie, J., Xu, J., Kadlcak, J., et al. (2025) Comparative Study on the Application of Hydrogenated Nitrile Rubber (HNBR) and Ethylene Propylene Diene Monomers (EPDM) in the Sealing Materials of Lithium Batteries. Electrical Materials and Applications, 2, e70027.
https://doi.org/10.1049/ema3.70027
[6] Zhou, G., Wu, K., Pu, W., Li, P. and Han, Y. (2022) Tribological Modification of Hydrogenated Nitrile Rubber Nanocomposites for Water-Lubricated Bearing of Ship Stern Shaft. Wear, 504, Article ID: 204432.
https://doi.org/10.1016/j.wear.2022.204432
[7] Li, R., Lian, Z. and Wei, W. (2024) Influence of Operating Temperature on Crack Growth Characteristics and Fatigue Life Prediction of Carbon Black-Filled Hydrogenated Nitrile Butadiene Rubber. Polymers, 16, Article 3574.
https://doi.org/10.3390/polym16243574
[8] Sun, X., Zhang, G., Zhao, Y., Guo, T., Luo, X., Qi, H., et al. (2024) Effect of Graphene on Properties of Hydrogenated Nitrile Butadiene Rubber at High Temperature and Drilling Fluid. In: Lin, J., Ed., Proceedings of the International Field Exploration and Development Conference 2023, Springer, 1319-1331.
https://doi.org/10.1007/978-981-97-0256-5_111
[9] Cao, Q., Wang, Z., Zhang, Z., Liu, D., Zhu, H. and Wang, Z. (2022) Improved Performance of Layered Double Hydroxide/Hydrogenated Nitrile Rubber Composites by Addition of Sorbic Acid. Polymer Composites, 43, 9169-9178.
https://doi.org/10.1002/pc.27094
[10] Sun, X., Zhang, G., Zhao, Y., et al. (2023) Effect of Magnesium Methacrylate on the Properties of Hydrogenated Nitrile Butadiene Rubber. Synthetic Rubber Industry, 46, 412-416.
[11] Yin, B., Wen, Y., Jia, H., Wang, J., Xu, Z. and Ding, L. (2017) Synergistic Effects of Hybridization of Carbon Black and Carbon Nanotubes on the Mechanical Properties and Thermal Conductivity of a Rubber Blend System. Journal of Polymer Engineering, 37, 785-794.
https://doi.org/10.1515/polyeng-2016-0375
[12] Li, H., Cheng, K., Zhang, Z., Zhao, L., Zhou, H., Wang, H., et al. (2021) Effect of Carbon Nanotubes on Aging Properties of Hydrogenated Nitrile Rubber in the Dilute Oxygen Medium. Journal of Macromolecular Science, Part A, 59, 38-45.
https://doi.org/10.1080/10601325.2021.1976653
[13] Wang, M., Li, Y., Qian, C., Wang, S. and Liu, D. (2024) Relationship between the Aging Thermal Oxygen and Mechan-ical Properties of Nitrile Butadiene Rubber Reinforced by RD-Loaded Carboxylated Carbon Nanotubes. Applied Surface Science, 655, Article 159569.
https://doi.org/10.1016/j.apsusc.2024.159569
[14] Qian, C., Wang, S., Li, Y., Nie, R. and Song, S. (2024) Comparative Study on Thermal-Oxygen Aging and Tribological Properties of Carbon Nanotubes and Graphene Sheet Reinforced Hydrogenated Nitrile Rubber Composite Materials. Journal of Materials Research and Technology, 29, 2608-2619.
https://doi.org/10.1016/j.jmrt.2024.02.055
[15] Liang, C., Shuai, C. and Wang, X. (2024) Molecular Dynamics Simulation and Experimental Study of Friction and Wear Characteristics of Carbon Nanotube-Reinforced Nitrile Butadiene Rubber. Lubricants, 12, Article 261.
https://doi.org/10.3390/lubricants12070261
[16] Teng, F., Wu, J., Su, B. and Wang, Y. (2021) Enhanced Tribological Properties of Vulcanized Natural Rubber Composites by Applications of Carbon Nanotube: A Molecular Dynamics Study. Nanomaterials, 11, Article 2464.
https://doi.org/10.3390/nano11092464
[17] Jiang, Y., Yong, Z. and Song, J. (2026) Evolution of Filler Network Structure and Performance Evolution of Composite Materials in Carbon Nanotubes in Nitrile Rubber with Different Polarities. Journal of Applied Polymer Science, 143, e70320.
https://doi.org/10.1002/app.70320
[18] Liu, G., Wang, H., Ren, T., Chen, Y. and Liu, S. (2024) Systematic Investigation of the Degradation Properties of Nitrile-Butadiene Rubber/Polyamide Elastomer/Single-Walled Carbon Nanotube Composites in Thermo-Oxidative and Hot Oil Environments. Polymers, 16, Article 226.
https://doi.org/10.3390/polym16020226
[19] El-Nemr, K.F., Radi, H., Khalaf, A.I. and Hamdy, E.M. (2024) Insight on the Properties of Multi-Walled Carbon Nanotubes Reinforced Nitrile Rubber Composites Cured by Ionizing Radiation or Peroxide: A Comparative Study. Radiochimica Acta, 112, 413-426.
https://doi.org/10.1515/ract-2023-0244
[20] Karpunin, R.V., Korotkov, M.S., Skuratov, A.Y. and Khasin, A.A. (2022) Physical and Mechanical Properties of Nitrile Butadiene Rubber Modified by Single-Walled Carbon Nanotube Concentrates. Inorganic Materials: Applied Research, 13, 1306-1313.
https://doi.org/10.1134/s2075113322050197