• High Power Laser and Particle Beams
  • Vol. 36, Issue 6, 062001 (2024)
Baosheng Huang1, Wu Yang1, Yong Yi1, and Peng Bi2,*
Author Affiliations
  • 1School of Materials and Chemistry, Southwest University of Science and Technology, Mianyang 621010, China
  • 2School of Mathematics and Physics, Southwest University of Science and Technology, Mianyang 621010, China
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    DOI: 10.11884/HPLPB202436.230316 Cite this Article
    Baosheng Huang, Wu Yang, Yong Yi, Peng Bi. Reactive force field molecular dynamics simulation of structure and mechanical property of Si-doped glow discharge polymer[J]. High Power Laser and Particle Beams, 2024, 36(6): 062001 Copy Citation Text show less
    Simulated structures of Si-GDP
    Fig. 1. Simulated structures of Si-GDP
    Molecular species analysis results of different Si-GDP
    Fig. 2. Molecular species analysis results of different Si-GDP
    Diagram of the longest molecular chains of Si-GDP
    Fig. 3. Diagram of the longest molecular chains of Si-GDP
    Analysis results of hybrid carbon ratio in each Si-GDP
    Fig. 4. Analysis results of hybrid carbon ratio in each Si-GDP
    sp3CH3 bonds ratio of each Si-GDP
    Fig. 5. sp3CH3 bonds ratio of each Si-GDP
    Simulation results of Young's modulus for each Si-GDP
    Fig. 6. Simulation results of Young's modulus for each Si-GDP
    model namenumber of atomsSi atom fraction/%RH:(Si+C)density/(g·cm−3)
    allCHSi
    Si-1.21488645825181.21.19 ± 0.030.95
    Si-3.81418597767543.81.19 ± 0.030.95
    Si-6.31420567763906.31.19 ± 0.030.98
    Si-8.614615487871268.61.19 ± 0.031.03
    Si-10.6152452583716210.61.19 ± 0.031.07
    H-0.9514196136921148.6 ± 0.40.951.08
    H-1.0013965806981188.6 ± 0.41.001.04
    H-1.0714025547251238.6 ± 0.41.071.02
    H-1.2314715348101278.6 ± 0.41.231.01
    H-1.2914364968081328.6 ± 0.41.290.97
    D-0.791108463573726.3 ± 0.11.10 ± 0.020.79
    D-0.911306533693806.3 ± 0.11.10 ± 0.020.91
    D-0.991401580733886.3 ± 0.11.10 ± 0.020.99
    D-1.091538638804966.3 ± 0.11.10 ± 0.021.09
    D-1.1916937038861046.3 ± 0.11.10 ± 0.021.19
    Table 1. Model parameters of Si-GDP
    Baosheng Huang, Wu Yang, Yong Yi, Peng Bi. Reactive force field molecular dynamics simulation of structure and mechanical property of Si-doped glow discharge polymer[J]. High Power Laser and Particle Beams, 2024, 36(6): 062001
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