化工学报 ›› 2022, Vol. 73 ›› Issue (7): 2844-2857.doi: 10.11949/0438-1157.20220278

• 热力学 • 上一篇    下一篇



  1. 苏州大学能源学院,江苏 苏州 215006
  • 收稿日期:2022-03-01 修回日期:2022-05-09 出版日期:2022-07-05 发布日期:2022-08-01
  • 通讯作者: 黄耀松 E-mail:ygchen@stu.suda.edu.cn;yshuang@suda.edu.cn
  • 作者简介:陈玉弓(1997—),男,硕士研究生,ygchen@stu.suda.edu.cn
  • 基金资助:

Study on pyrolysis mechanism of hexamethyldisiloxane using reactive molecular dynamics simulations

Yugong CHEN(),Hao CHEN,Yaosong HUANG()   

  1. College of Energy, Soochow University, Suzhou 215006, Jiangsu, China
  • Received:2022-03-01 Revised:2022-05-09 Published:2022-07-05 Online:2022-08-01
  • Contact: Yaosong HUANG E-mail:ygchen@stu.suda.edu.cn;yshuang@suda.edu.cn



关键词: 六甲基二硅氧烷, 热解, 反应力场, 反应动力学模拟, 气相色谱


Hexamethyldisiloxane (HMDSO) is an important precursor for the combustion synthesis of high-purity silica nanoparticles. The pyrolysis of hexamethyldisiloxane was investigated in this work by using ReaxFF reactive molecular dynamics simulations. The effects of three different reaction force fields on the simulations are evaluated and the reliability of each force field is analyzed. The most suitable force field was selected to investigate the pyrolysis products at different temperatures and pressures. The simulation results were used to reveal the pyrolysis path and mechanism of hexamethyldisiloxane together with the gas chromatography experiments. The results show that the reaction force field has important influences on the results of ReaxFF molecular dynamics simulations and the optimal reaction force field is obtained through the comparative analysis. The initial reaction step for HMDSO pyrolysis is the removal of CH3 radical induced by Si—C bond breaking. Temperature is a major factor affecting the pyrolysis of HMDSO. The total molecular number of pyrolysis products increases with the temperature increasing and the products tended to be fragmented. The small hydrocarbon molecules (i.e., CH3, CH4, C2 hydrocarbons, H2, CH2O, etc.) and Si-containing products (i.e., SiH4, SiH2, CH4Si, etc.) appear in the middle and last stages of the pyrolysis process. The change of pressure will cause the change of the concentration of the pyrolysis system, thus affecting the probability of intermolecular collision and the occurrence of the reaction. The higher the pressure, the easier it is to form a stable pyrolysis product.

Key words: hexamethyldisiloxane, pyrolysis, reactive force field, reactive molecular dynamics simulations, gas chromatography


  • O 643.12










模拟时间为40 ps时力场A (a)、力场B (b)及力场C (c)的体系分子分布"












1800 K与2500 K温度条件模拟体系展示"













Peak entryChemical nameChemical structurePeak entryChemical nameChemical structure




不同温度下ReaxFF MD模拟部分主要烃类产物占总产物分子数的比例"

Chemical namePercentage/%
1600 K1800 K2000 K2500 K



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