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Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene

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Abstract

Using molecular dynamics simulations with ReaxFF reactive force field, the thermal decomposition mechanism of poly alpha-methyl styrene (PAMS) materials and the effects of heating rate and impurity fluorobenzene on PAMS thermal decompositions are studied. The results show that: 1) Pyrolysis mechanism of PAMS consists of initiation and propagation processes. In the initiation stage, random scissions of C-C backbone produce fragments, and in the propagation stage, depolymerizing reactions generate monomers and other products. 2) Higher decomposition temperature is needed for greater heating rate. 3) The presence of impurity fluorobenzene retards thermal decomposition of PAMS.

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Acknowledgements

This research is supported by the Ministry of Education “chunhui plan” (Grant No: Z2016160) and a fund from the research center of laser fusion, CAEP of China.

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Authors and Affiliations

  1. Institute of atomic and molecular physics, Sichuan University, Chengdu, Sichuan, 610065, People’s Republic of China

    Shide Hu, Weiguo Sun & Lulu Zhang

  2. School of Sciences, Southwest Petroleum University, Chengdu, Sichuan, 610500, People’s Republic of China

    Shide Hu

  3. School of Science, Research Center for Advanced Computation, Xihua University, Chengdu, Sichuan, 610039, People’s Republic of China

    Weiguo Sun, Jia Fu & Qunchao Fan

  4. Research Center of Laser Fusion, CAEP, Mianyang, Sichuan, 621900, People’s Republic of China

    Zhanwen Zhang, Weidong Wu & Yongjian Tang

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  1. Shide Hu
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  2. Weiguo Sun
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  3. Jia Fu
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  4. Lulu Zhang
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Correspondence to Weiguo Sun.

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Hu, S., Sun, W., Fu, J. et al. Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene. J Mol Model 23, 179 (2017). https://doi.org/10.1007/s00894-017-3342-8

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