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Molecular dynamics investigation on the thermal-oxidative aging and mechanical properties of nitrile butadiene rubber composites with molybdenum disulfide

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Abstract

Rubber has a wide range of application prospects as an important material in the field of oil extraction and sealing rings. The effect of molybdenum disulfide (2H-MoS2) on the properties of the composites of antioxidant 4020 and nitrile butadiene rubber (NBR) was investigated. Two sets of composites, 4020/NBR and MoS2/4020/NBR, were modeled using molecular dynamics simulations. The mechanical, thermal-oxidative aging and tribological properties of 2H-MoS2 on NBR composites were investigated at 298 and 398 K, respectively, and the adsorption ability and reinforcement effect of 2H-MoS2 on NBR were analyzed from an atomic perspective. The mechanical studies showed that Young’s modulus of MoS2/4020/NBR composites was improved by about 28% and 23% compared with 4020/NBR composites at 298 and 398 K temperatures, respectively. Therefore, the mechanical properties of NBR composites were significantly improved by the addition of MoS2. Similarly, the properties such as solubility parameters, mean square displacement, and binding energy of MoS2/4020/NBR composites were improved, and the stability and thermal and oxygen aging properties of NBR composites were effectively improved after the addition of MoS2. Tribological studies also showed that the friction coefficients of MoS2/4020/NBR composites were reduced by about 30% and 25%, and the wear rates were reduced by 5% and 7% at 298 and 398 K, respectively, compared with those of 4020/NBR composites. Therefore, MoS2 successfully enhances the tribological characteristics of NBR composites.

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Funding

This research was funded by financial support from the Natural Science Foundation of Liaoning Province (2022-BS-176), Basic Research Project of Education Department of Liaoning Province (LJKMZ20220457).

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Authors and Affiliations

  1. School of Mechanical Engineering, Shenyang University of Technology, Shenyang, Liaoning, China

    Cheng Qian, Jichi Chen, Shijie Wang & Mengjia Wang

  2. School of Mechanical Engineering, Liaoning Petrochemical University, Fushun, Liaoning, China

    Shuyuan Song

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  1. Cheng Qian
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Contributions

Cheng Qian: Conceptualization, Methodology, Software, Visualization, Writing-original draft, Writing—review and editing, Funding acquisition. Jichi Che: Supervision. Shijie Wang: Resources, Writing—review and editing, Supervision. Mengjia Wang: Methodology, Visualization, Writing-original draft, Software. Shuyuan Song: Writing—review and editing.

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Correspondence to Jichi Chen.

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Qian, C., Chen, J., Wang, S. et al. Molecular dynamics investigation on the thermal-oxidative aging and mechanical properties of nitrile butadiene rubber composites with molybdenum disulfide. Appl. Phys. A 130, 256 (2024). https://doi.org/10.1007/s00339-024-07419-5

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