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Si-GDP结构和力学性能的反应分子动力学模拟

黄保生 杨武 易勇 毕鹏

黄保生, 杨武, 易勇, 等. Si-GDP结构和力学性能的反应分子动力学模拟[J]. 强激光与粒子束, 2024, 36: 062001. doi: 10.11884/HPLPB202436.230316
引用本文: 黄保生, 杨武, 易勇, 等. Si-GDP结构和力学性能的反应分子动力学模拟[J]. 强激光与粒子束, 2024, 36: 062001. doi: 10.11884/HPLPB202436.230316
Huang Baosheng, Yang Wu, Yi Yong, et al. 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: 062001. doi: 10.11884/HPLPB202436.230316
Citation: Huang Baosheng, Yang Wu, Yi Yong, et al. 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: 062001. doi: 10.11884/HPLPB202436.230316

Si-GDP结构和力学性能的反应分子动力学模拟

doi: 10.11884/HPLPB202436.230316
基金项目: 四川省科技计划项目(2023NSFSC1990)
详细信息
    作者简介:

    黄保生,frankhuang0720@163.com

    通讯作者:

    毕 鹏,bipeng010@swust.edu.cn

  • 中图分类号: O484

Reactive force field molecular dynamics simulation of structure and mechanical property of Si-doped glow discharge polymer

  • 摘要: 构建了硅掺杂辉光放电聚合物(Si-GDP)模型,采用反应力场分子动力学模拟(ReaxFF MD)探讨了硅含量、碳氢比及密度对其杂化碳键合与力学性能的影响。研究结果表明:随着硅含量增加,聚合物中sp3C含量增加,趋向于形成一个大分子,同时小分子种类和数目减少,促进了碳硅原子成键并抑制端基CH3生成,进而提高材料力学性能;随着氢含量的增加,sp3C和端基CH3比例增加,生成的端基CH3降低了分子间交联程度,进而降低了材料力学性能,而分子基团数目变化不明显;随着密度的提升,聚合物中sp2C比例提升明显,sp3C比例有少量提升,分子基团数目变化不大,密度主要通过提升sp2C比例提升材料力学性能。研究结果为评估和理解硅掺杂辉光放电聚合物的结构和力学性能提供了新的视角和方法。
  • 图  1  模拟所得的Si-GDP模型

    Figure  1.  Simulated structures of Si-GDP

    图  2  Si-GDP分子种类分析结果

    Figure  2.  Molecular species analysis results of different Si-GDP

    图  3  Si-GDP模型最长分子链示意图(右侧透明部分为最长分子链,深色部分为其他分子碎片)

    Figure  3.  Diagram of the longest molecular chains of Si-GDP

    图  4  Si-GDP中杂化碳键合分析

    Figure  4.  Analysis results of hybrid carbon ratio in each Si-GDP

    图  5  Si-GDP中sp3CH3分析

    Figure  5.  sp3CH3 bonds ratio of each Si-GDP

    图  6  Si-GDP杨氏模量模拟结果

    Figure  6.  Simulation results of Young's modulus for each Si-GDP

    表  1  Si-GDP模型参数

    Table  1.   Model parameters of Si-GDP

    model name number of atoms Si atom fraction/% RH:(Si+C) density/(g·cm−3)
    all C H Si
    Si-1.2 1488 645 825 18 1.2 1.19 ± 0.03 0.95
    Si-3.8 1418 597 767 54 3.8 1.19 ± 0.03 0.95
    Si-6.3 1420 567 763 90 6.3 1.19 ± 0.03 0.98
    Si-8.6 1461 548 787 126 8.6 1.19 ± 0.03 1.03
    Si-10.6 1524 525 837 162 10.6 1.19 ± 0.03 1.07
    H-0.95 1419 613 692 114 8.6 ± 0.4 0.95 1.08
    H-1.00 1396 580 698 118 8.6 ± 0.4 1.00 1.04
    H-1.07 1402 554 725 123 8.6 ± 0.4 1.07 1.02
    H-1.23 1471 534 810 127 8.6 ± 0.4 1.23 1.01
    H-1.29 1436 496 808 132 8.6 ± 0.4 1.29 0.97
    D-0.79 1108 463 573 72 6.3 ± 0.1 1.10 ± 0.02 0.79
    D-0.91 1306 533 693 80 6.3 ± 0.1 1.10 ± 0.02 0.91
    D-0.99 1401 580 733 88 6.3 ± 0.1 1.10 ± 0.02 0.99
    D-1.09 1538 638 804 96 6.3 ± 0.1 1.10 ± 0.02 1.09
    D-1.19 1693 703 886 104 6.3 ± 0.1 1.10 ± 0.02 1.19
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出版历程
  • 收稿日期:  2023-09-15
  • 修回日期:  2024-03-07
  • 录用日期:  2024-03-07
  • 网络出版日期:  2024-03-13
  • 刊出日期:  2024-05-11

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