Molecular modeling of oxidation mechanism and organic nitrogen conversion in coal particle combustion: a case study on HSW coal of Ningdong

YANG Huifang; GUAN Hailian; LI Ping; XIA Ying; WANG Feng; XU Wenjing; BAI Hongcun; GUO Qingjie

doi:10.11949/0438-1157.20190657

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Molecular modeling of oxidation mechanism and organic nitrogen conversion in coal particle combustion: a case study on HSW coal of Ningdong

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

- Molecular modeling of oxidation mechanism and organic nitrogen conversion in coal particle combustion: a case study on HSW coal of Ningdong
- CIESC Journal Vol. 71, Issue 2, Pages: 799-810(2020)
- 作者机构：
  
  省部共建煤炭高效利用与绿色化工国家重点实验室，化学国家级实验教学示范中心，宁夏大学化学化工学院，宁夏银川 750021
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20190657
  CLC： TQ 530
- Received：12 June 2019，
  
  Revised：2019-09-09，
  
  Online First：14 August 2020，
  
  Published：05 February 2020
- 稿件说明：
移动端阅览
杨慧芳, 关海莲, 李平, 夏英, 王凤, 徐文静, 白红存, 郭庆杰. 煤颗粒燃烧过程氧化机理及有机氮转化的分子模拟：以宁东红石湾煤为例[J]. 化工学报, 2020, 71(2): 799-810

YANG Huifang, GUAN Hailian, LI Ping, XIA Ying, WANG Feng, XU Wenjing, BAI Hongcun, GUO Qingjie. Molecular modeling of oxidation mechanism and organic nitrogen conversion in coal particle combustion: a case study on HSW coal of Ningdong[J]. CIESC Journal, 2020, 71(2): 799-810
杨慧芳, 关海莲, 李平, 夏英, 王凤, 徐文静, 白红存, 郭庆杰. 煤颗粒燃烧过程氧化机理及有机氮转化的分子模拟：以宁东红石湾煤为例[J]. 化工学报, 2020, 71(2): 799-810 DOI： 10.11949/0438-1157.20190657.

YANG Huifang, GUAN Hailian, LI Ping, XIA Ying, WANG Feng, XU Wenjing, BAI Hongcun, GUO Qingjie. Molecular modeling of oxidation mechanism and organic nitrogen conversion in coal particle combustion: a case study on HSW coal of Ningdong[J]. CIESC Journal, 2020, 71(2): 799-810 DOI： 10.11949/0438-1157.20190657.

摘要

煤燃烧是煤炭资源有效利用的重要方式之一。从原子分子水平上识别煤燃烧的机理，系统把握反应条件的影响，揭示含氮污染物迁移转化的路径对于煤炭高效清洁利用具有重要意义。以前期构建的宁东红石湾煤分子结构模型为基础，采用反应分子动力学模拟方法对煤大分子结构聚集态模型进行燃烧反应模拟，考察化学当量比和反应温度对燃烧过程中结构演变、燃烧反应物和产物的影响，探究有机氮转化路径。研究发现，随着反应不断进行，煤结构的断裂变化非常明显。不同化学当量比和不同温度下煤燃烧的结果表明，化学当量比越大、燃烧温度越高时，O

分子消耗速度越快，CO

的生成量也越多。对燃煤过程中含氮气体分子数量的分析表明，HCN是重要的含氮中间产物，NO、NO

是主要含氮气体产物。本研究还建立了煤燃烧过程中有机氮的转化路径，获得了HCN、NO和NO

的演变过程。

Abstract

Coal combustion is one of the important ways for effective utilization of coal. Identifying the mechanism of coal combustion from the atomic and molecular level

systematically grasping the influence of reaction conditions

revealing the path of migration and transformation of nitrogenous polluta

nts is of great significance for the efficient and clean utilization of coal. Based on the molecular structure model of Ningdong Hongshiwan coal constructed in the previous period

the combustion reaction simulation of coal macromolecular structure aggregation model was carried out by reactive molecular dynamics simulation method. The effects of chemical equivalent and reaction temperature were investigated to explore the coal structural evolution

combustion reactants and products in the combustion process. The organic nitrogen conversion pathway was also revealed. It was found that the fracture change of the coal structure was obvious with the continuous reaction. The results of coal combustion at different stoichiometric ratio and temperature indicated that the larger the stoichiometric ratio and also the higher the combustion temperature

the faster the O

molecule consumption rate and the more CO

were produced. From the analysis of nitrogen-containing molecules in the coal combustion process

it was found that HCN was an important nitrogen-containing intermediate

and NO and NO

were the main nitrogen-containing products. Besides

the transformation pathway of organic nitrogen was obtained in coal combustion process

and the evolution of HCN

NO and NO

were established.

关键词

Keywords

references

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