CIESC Journal ›› 2022, Vol. 73 ›› Issue (7): 2844-2857.DOI: 10.11949/0438-1157.20220278
• Thermodynamics • Previous Articles Next Articles
Yugong CHEN(),Hao CHEN,Yaosong HUANG()
Received:
2022-03-01
Revised:
2022-05-09
Online:
2022-08-01
Published:
2022-07-05
Contact:
Yaosong HUANG
通讯作者:
黄耀松
作者简介:
陈玉弓(1997—),男,硕士研究生,基金资助:
CLC Number:
Yugong CHEN, Hao CHEN, Yaosong HUANG. Study on pyrolysis mechanism of hexamethyldisiloxane using reactive molecular dynamics simulations[J]. CIESC Journal, 2022, 73(7): 2844-2857.
陈玉弓, 陈昊, 黄耀松. 基于分子反应动力学模拟的六甲基二硅氧烷热解机理研究[J]. 化工学报, 2022, 73(7): 2844-2857.
Peak entry | Chemical name | Chemical structure | Peak entry | Chemical name | Chemical structure |
---|---|---|---|---|---|
1 | methane | 2 | ethane | ||
3 | ethylene | 4 | propane | ||
5 | cyclopropane | 6 | propylene | ||
7 | iso-butane | 8 | n-butane | ||
9 | 1,2-propadiene | 10 | 1-butene | ||
11 | trans-2-butene | 12 | 2-methylpropene | ||
13 | iso-pentane | 14 | cis-2-butene | ||
15 | n-pentane | 16 | 1,3-butadiene |
Table 1 The chemical name and structure of the preset compound in the gas chromatograph
Peak entry | Chemical name | Chemical structure | Peak entry | Chemical name | Chemical structure |
---|---|---|---|---|---|
1 | methane | 2 | ethane | ||
3 | ethylene | 4 | propane | ||
5 | cyclopropane | 6 | propylene | ||
7 | iso-butane | 8 | n-butane | ||
9 | 1,2-propadiene | 10 | 1-butene | ||
11 | trans-2-butene | 12 | 2-methylpropene | ||
13 | iso-pentane | 14 | cis-2-butene | ||
15 | n-pentane | 16 | 1,3-butadiene |
Chemical name | Percentage/% | |||
---|---|---|---|---|
1600 K | 1800 K | 2000 K | 2500 K | |
methane | 3.70 | 49.21 | 48.19 | 19.83 |
acetylene | 0 | 3.17 | 12.05 | 10.34 |
ethylene | 3.70 | 7.94 | 6.02 | 8.62 |
ethane | 3.70 | 0 | 1.20 | 0.86 |
Table 2 The percentages of some major hydrocarbons in the total products obtained by ReaxFF MD simulation at different temperatures
Chemical name | Percentage/% | |||
---|---|---|---|---|
1600 K | 1800 K | 2000 K | 2500 K | |
methane | 3.70 | 49.21 | 48.19 | 19.83 |
acetylene | 0 | 3.17 | 12.05 | 10.34 |
ethylene | 3.70 | 7.94 | 6.02 | 8.62 |
ethane | 3.70 | 0 | 1.20 | 0.86 |
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