Molecular model and pyrolysis simulation of Zaoquan coal

FENG Wei; GAO Hongfeng; WANG Gui; WU Langlang; XU Jingqin; LI Zhuangmei; LI Ping; BAI Hongcun; GUO Qingjie

doi:10.11949/j.issn.0438-1157.20181218

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Molecular model and pyrolysis simulation of Zaoquan coal

Energy and environmental engineering | 更新时间：2026-07-24

- Molecular model and pyrolysis simulation of Zaoquan coal
- CIESC Journal Vol. 70, Issue 4, Pages: 1522-1531(2019)
- 作者机构：
  
  宁夏大学省部共建煤炭高效利用与绿色化工国家重点实验室，化学化工学院，宁夏银川 750021
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20181218
  CLC： TQ 530
- Received：17 October 2018，
  
  Revised：2018-12-11，
  
  Online First：15 June 2020，
  
  Published：12 April 2019
- 稿件说明：
移动端阅览
冯炜, 高红凤, 王贵, 吴浪浪, 许靖钦, 李壮楣, 李平, 白红存, 郭庆杰. 枣泉煤分子模型构建及热解的分子模拟[J]. 化工学报, 2019, 70(4): 1522-1531

FENG Wei, GAO Hongfeng, WANG Gui, WU Langlang, XU Jingqin, LI Zhuangmei, LI Ping, BAI Hongcun, GUO Qingjie. Molecular model and pyrolysis simulation of Zaoquan coal[J]. CIESC Journal, 2019, 70(4): 1522-1531
冯炜, 高红凤, 王贵, 吴浪浪, 许靖钦, 李壮楣, 李平, 白红存, 郭庆杰. 枣泉煤分子模型构建及热解的分子模拟[J]. 化工学报, 2019, 70(4): 1522-1531 DOI： 10.11949/j.issn.0438-1157.20181218.

FENG Wei, GAO Hongfeng, WANG Gui, WU Langlang, XU Jingqin, LI Zhuangmei, LI Ping, BAI Hongcun, GUO Qingjie. Molecular model and pyrolysis simulation of Zaoquan coal[J]. CIESC Journal, 2019, 70(4): 1522-1531 DOI： 10.11949/j.issn.0438-1157.20181218.

摘要

以宁东枣泉煤为研究对象，使用工业分析、元素分析、X射线光电子能谱、

C固体核磁等表征手段和计算机辅助，构建获得枣泉煤大分子结构模型。经过分子动力学退火动力学模拟和几何结构全优化，与初始结构相比键长、键角发生明显改变，立体构型显著，芳香层片之间近似平行的排列方式明显。获得的傅里叶变换红外和

C固体核磁的实验与计算谱图总体吻合较好，进一步证明了构建模型的合理性。使用反应分子动力学方法模拟枣泉煤的热解过程，考察不同热解终温和升温速率对热解行为的影响。结果发现，随着温度的升高，反应速率逐渐加快。不同升温速率对枣泉煤热解过程中气体的产生有显著影响。在动力学模拟中大多产生C

以下的碎片，大分子的种类则并不多。随着升温速率的增加，气、液、固三相产物整体上都呈现下降的趋势。此外，还根据反应分子动力学模拟结果追踪了热解过程中CO

的形成机理，获得了三种不同的CO

形成路径。

Abstract

This work studied the macromolecular structure model of Zaoquan coal from Ningdong

China by means of various characterizations such as industrial analysis

elemental analysis

X-ray photoelectron spectroscopy and

C nuclear magnetic resonance (NMR)

combined with computer-aided techniques. After annealing dynamics simulation and fully geometric structural optimizations

the bond length

bond angle and the spatial configuration of coal molecular structure were changed significantly compared with the initial one. Also the arrangement mode of the aromatic layers became nearly parallel. The calculated spectra of Fourier transform infrared and

C NMR agreed well with those in experiments

which further confirmed the obtained coal molecular model. Based on the molecular model

the effects of final temperature and heating rate upon chemical behavior of coal pyrolysis were studied by using the

reactive force field molecular dynamics simulations. It was shown that the reaction rate was gradually increased as temperature increased. The heating rate was rather significant for gas generation during coal pyrolysis. In simulations

most of the fragments produced were below C

while the species of macromolecules were the minority. As heating rate increased

the gas

liquid and solids products were all decreased. In addition

according to the results of reaction molecular dynamics simulation

the formation mechanism of CO

in the pyrolysis process was traced

and three different CO

formation paths were obtained.

关键词

Keywords

references

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