SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2021, Vol. 29 ›› Issue (3): 94-102.doi: 10.1016/j.cjche.2020.10.033

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Pyrolysis of vulcanized styrene-butadiene rubber via ReaxFF molecular dynamics simulation

Yinbin Wang1, Senjun Yao2, Wei Wang1, Chenglong Qiu1, Jing Zhang1, Shengwei Deng1, Hong Dong3, Chuan Wu3, Jianguo Wang1   

  1. 1 Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China;
    2 College of Computer Science and Technology, Zhejiang University of Technology, 310014, China;
    3 Key Laboratory of Organosilicon Chemistry and Material Technology, Ministry of Education, Hangzhou Normal University, 310012, China
  • Received:2020-09-14 Revised:2020-10-22 Online:2021-03-28 Published:2021-05-13
  • Contact: Shengwei Deng, Hong Dong, Jianguo Wang E-mail:swdeng@zjut.edu.cn;donghong1686@hotmail.com;jgw@zjut.edu.cn
  • Supported by:
    The authors would like to express appreciation for the support of National Key Research and Development Program of China (Grant No. 2018YFC1902601).

Abstract: Styrene-butadiene rubber (SBR) is widely used in tires in the automotive segment and vulcanization using sulfur is a common process to enhance its mechanical properties. However, the addition of sulfur as the cross-linking agent usually results in impurities in pyrolysis products during rubber recycling, and thus the desulfurization during tire pyrolysis attracts much attention. In this work, the pyrolysis of vulcanized SBR is studied in detail with the help of ReaxFF molecular dynamics simulation. A series of crosslinked SBR models were built with different sulfur contents and densities. The following ReaxFF MD simulations were performed to show products distributions at different pyrolysis conditions. The simulation results show that sulfur products distribution is mainly controlled by sulfur contents and temperatures. The reaction mechanism is proposed based on the analysis of sulfur products conversion pathway, where most sulfur atoms are bonded with hydrocarbon radicals and the rest transfer to H2S. High sulfur contents tend to the formation of elemental sulfur intermediate, and temperature increase facilitates the release of H2S.

Key words: Pyrolysis, ReaxFF, Molecular simulation, Vulcanized, Styrene-butadiene rubber, Sulfur products