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激光诱导预氧化PAN炭化的反应分子动力学模拟

姚良博 杨卫民 谭晶 程礼盛

姚良博, 杨卫民, 谭晶, 程礼盛. 激光诱导预氧化PAN炭化的反应分子动力学模拟[J]. 新型炭材料, 2020, 35(2): 176-183.
引用本文: 姚良博, 杨卫民, 谭晶, 程礼盛. 激光诱导预氧化PAN炭化的反应分子动力学模拟[J]. 新型炭材料, 2020, 35(2): 176-183.
YAO Liang-bo, YANG Wei-min, TAN Jing, CHENG Li-sheng. Reactive molecular dynamics simulation of the laser-induced carbonization of pre-oxidized polyacrylonitrile fibers[J]. NEW CARBON MATERIALS, 2020, 35(2): 176-183.
Citation: YAO Liang-bo, YANG Wei-min, TAN Jing, CHENG Li-sheng. Reactive molecular dynamics simulation of the laser-induced carbonization of pre-oxidized polyacrylonitrile fibers[J]. NEW CARBON MATERIALS, 2020, 35(2): 176-183.

激光诱导预氧化PAN炭化的反应分子动力学模拟

基金项目: 国家自然科学基金(51602015).
详细信息
    作者简介:

    姚良博,硕士研究生.E-mail:2015200612@mail.buct.edu.cn

    通讯作者:

    谭晶,博士,副教授.E-mail:tanj@mail.buct.edu.cn;程礼盛,博士,副教授.E-mail:chengls@mail.buct.edu.cn

  • 中图分类号: TQ342+.74

Reactive molecular dynamics simulation of the laser-induced carbonization of pre-oxidized polyacrylonitrile fibers

Funds: National Natural Science Foundation of China(51602015).
  • 摘要: 聚丙烯腈(PAN)分子向类石墨结构的转变过程在PAN基炭纤维的炭化过程中起着关键作用,研究激光诱导PAN分子的炭化过程对于进一步认识激光诱导PAN基炭纤维炭化机理有很大帮助。本文利用反应分子动力学方法模拟研究在2 500 K下,激光诱导预氧化PAN分子炭化过程与传统热处理诱导炭化的差异,分析了两种热处理方法过程中体系的能量变化、化学反应速率、原子波动状态及原子受力情况。结果表明,激光诱导过程由于激光具有使物体快速升温的特性,给辐射的炭纤维带来一定的热冲击应力,致使纤维内部原子波动加剧,活性原子数量增加,原子活性增大,与周边原子发生碰撞和化学反应的几率增大,从而促进石墨结构的形成。使用ReaxFF反应力场研究PAN分子的炭化过程,可以提供详细的反应分子动力学过程,有助于理解炭化过程中石墨结构的形成机理,同时也表明激光辐照PAN基炭纤维能得到更好的炭化效果。
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出版历程
  • 收稿日期:  2020-01-05
  • 录用日期:  2020-04-28
  • 修回日期:  2020-02-27
  • 刊出日期:  2020-04-28

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