预热解温度对煤氨混燃NO<sub><i>x</i></sub>生成的影响:分子动力学研究

梁五洲; 马素霞; 冯于川; 刘众元; 赵贯甲

doi:10.19805/j.cnki.jcspe.2025.240405

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预热解温度对煤氨混燃NO_x生成的影响:分子动力学研究

绿色低碳 | 更新时间：2026-10-10

- 预热解温度对煤氨混燃NO_x生成的影响:分子动力学研究
- Effect of Pre-pyrolysis Temperature on NO_x Formation in Coal-Ammonia Co-combustion: a Molecular Dynamics Study
- 动力工程学报 2025年45卷第8期页码：1330-1336
- 作者机构：
  
  1. 国网山西省电力公司电力科学研究院,山西,太原,030012
  2. 太原理工大学电气与动力工程学院,山西,太原,030024
- 作者简介：
  
  梁五洲(1974—),男,山西芮城人,正高级工程师,硕士,研究方向为电站锅炉技术
  马素霞(通信作者),女,教授,博士,E-mail:masuxia@tyut.edu.cn
- 基金信息：
  
  国网山西省电力公司科技资助项目(520530230026)
- DOI：10.19805/j.cnki.jcspe.2025.240405
  中图分类号：
- 网络首发：2025-08-12，
  
  纸质出版：2025
- 稿件说明：
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梁五洲,马素霞,冯于川,刘众元,赵贯甲. 预热解温度对煤氨混燃NO_x生成的影响:分子动力学研究动力工程学报, 2025, 45(8): 1330-1336 https://doi. DOI: 10.19805/j.cnki.jcspe.2025.240405.

org/10.19805/j.cnki.jcspe.2025.240405
梁五洲,马素霞,冯于川,刘众元,赵贯甲. 预热解温度对煤氨混燃NO_x生成的影响:分子动力学研究动力工程学报, 2025, 45(8): 1330-1336 https://doi. DOI: 10.19805/j.cnki.jcspe.2025.240405. DOI：

org/10.19805/j.cnki.jcspe.2025.240405 DOI：

摘要

为响应国家"双碳"政策

减少燃煤电厂CO

的排放

煤氨混燃得到了广泛关注。通过分子动力学模拟对不同温度下煤氨预热解产物的种类和数量变化

以及预热解燃烧过程中的N元素迁移路径进行研究

得出预热解温度对NO

排放的影响机理。结果表明

升高预热解温度会降低燃烧过程NO

排放。温度升高促进了预热解过程中煤氨之间的相互反应

CN、HCN的产量随着预热解温度的提升而提升

煤氨之间的相互影响促进煤中的H原子转化为H

。预热解温度的升高会促进NH

自热解产生N

减少体系中产生NO

的氮源

含量的降低会减少体系中HNO的生成量

进而降低NO

的排放量。预热解温度的升高会促进H

的产生

的存在

一方面会消耗大量O

减少燃烧过程中NO

的生成量

另一方面会加速HNO向N

转化的过程

减少HNO分解产生的NO量。

Abstract

In response to the national "dual carbon" policy

so as to reduce carbon dioxide emissions from coal-fired power plants

the co-combustion of coal and ammonia has received widespread attention. Based on molecular dynamic simulation

researches were conducted on the changes in the types and quantities of coal-ammonia pre-pyrolysis products at different temperatures

and the migration pathways of nitrogen element during pre-pyrolysis and combustion processes

so as to obtain the influence mec

hanism of pre-pyrolysis temperature on NO

emissions. Results show that

the increase of pre-pyrolysis temperature leads to the decrease of NO

emissions during combustion. Due to the increased temperature can enhance the interactions between coal and ammonia during pre-pyrolysis

the production of CN and HCN increases with the increase of pre-pyrolysis temperature

and the conversion of hydrogen atoms in coal into H

is promoted by the interactions between coal and ammonia. Meanwhile

the increase of pre-pyrolysis temperature can promote the pyrolysis of NH

to produce N

reducing the nitrogen sources available for NO

formation. The reduction in NH

content decreases the generation of HNO

thereby lowering NO

emissions. Additionally

the increase of pre-pyrolysis temperature can promote the production of H

. The presence of H

on the one hand

can consume a large amount of O

reducing the formation of NO

during combustion

on the other hand

can accelerate the conversion of HNO to N

thus reducing the generation of NO from HNO decomposition.

关键词

Keywords

references

BUSCH J, FOXON T J, TAYLOR P G. Designing industrial strategy for a low carbon transformation[J]. Environmental Innovation and Societal Transitions, 2018, 29: 114-125.

易跃春.中国可再生能源发展报告2021[R]. 北京: 水电水利规划设计总院, 2022.

谭厚章, 周上坤, 杨文俊, 等. 氨燃料经济性分析及煤氨混燃研究进展[J]. 中国电机工程学报, 2023, 43(1): 181-190. TAN Houzhang, ZHOU Shangkun, YANG Wenjun, et al. Economic analysis of ammonia and research progress of coal-ammonia co-firing[J]. Proceedings of the CSEE, 2023, 43(1): 181-190.

L Tong, FANG Mengxiang, LI Huaxiang, et al. Pyrolysis of a typical low-rank coal: application and modification of the chemical percolation devolatilization model[J]. RSC Advances, 2021, 11(29): 17993-18002.

HONG Dikun, GUO Yajing, WANG Chunbo, et al. Coal/NH 3 interactions during co-pyrolysis and their effects on the char reactivity for NO-reduction: a ReaxFF MD study[J ] . Fuel, 2023, 346: 128415.

ZHU Hongwei, CHENG Mingkai, XU Jingying, et al. Nitrogen migration and transformation from ammonia to char during ammonia-coal/char co-pyrolysis[J]. International Journal of Hydrogen Energy, 2024, 49: 137-148.

CASTRO-MARCANO F, KAMAT A M, RUSSO M F, Jr,et al. Combustion of an Illinois No.6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field[J]. Combustion and Flame, 2012, 159(3): 1272-1285.

XIAO Yang, ZENG Junfeng, LIU Jingwen, et al. Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions[J]. Fuel, 2022, 318: 123583.

ZHAN Jinhui, WU Rongcheng, LIU Xiaoxing, et al. Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation[J]. Fuel, 2014, 134: 283-292.

毛宇, 贺红坡, 郭欣, 等. 吡咯类氮富氧燃烧的分子动力学研究[J]. 热能动力工程, 2017, 32(10): 59-65. MAO Yu, HE Hongpo, GUO Xin, et al. Molecular dynamic study of the oxygen-enriched combustion of pyrrolic nitrogen[J]. Journal of Engineering for Thermal Energy and Power, 2017, 32(10): 59-65.

吕波, 张璐, 刘岳龙, 等. ReaxFF反应分子动力学模拟在煤热解中的应用[J]. 榆林学院学报, 2020, 30(6): 16-19. L Bo, ZHANG Lu, LIU Yuelong, et al. Application of ReaxFF molecular dynamics simulation in coal pyrolysis[J]. Journal of Yulin College, 2020, 30(6): 16-19.

洪迪昆, 翟晓明, 郭欣. H 2 O对O 2 /H 2 O条件下HCN氧化影响的反应分子动力学模拟[J ] . 动力工程学报, 2023, 43(3): 300-306. HONG Dikun, ZHAI Xiaoming, GUO Xin. Reaction molecular dynamics study on the effect of H 2 O on HCN oxidation in O 2 /H 2 O atmosphere[J ] . Journal of Chinese Society of Power Engineering, 2023, 43(3): 300-306.

洪迪昆, 雷鸣, 翟晓明, 等. 基于ReaxFF MD方法的煤焦增压富氧燃烧模拟[J]. 动力工程学报, 2022, 42(4): 302-308. HONG Dikun, LEI Ming, ZHAI Xiaoming, et al. Simulation on pressurized oxy-fuel combustion of coal char based on ReaxFF MD method [J]. Journal of Chinese Society of Power Engineering, 2022, 42(4): 302-308.

VAN DUIN A C T, DASGUPTA S, LORANT F, et al. ReaxFF: a reactive force field for hydrocarbons[J]. Journal of Physical Chemistry A, 2001, 105(41): 9396-9409.

XU Tong, WANG Chunbo, HONG Dikun, et al. The synergistic effect during co-combustion of municipal sludge and coal: experimental and ReaxFF molecular dynamic study[J]. Energy, 2023, 262: 125553.

WENG Wubin, LI Zhongshan, MARSHALL P, et al. Participation of alkali and sulfur in ammonia combustion chemistry: investigation for ammonia/solid fuel co-firing applications[J]. Combustion and Flame, 2022, 244: 112236.

DEVI M, RAWAT S, SHARMA S. A comprehensive review of the pyrolysis process: from carbon nanomaterial synthesis to waste treatment[J]. Oxford Open Materials Science, 2021, 1(1): itab014.

KIMBROUGH S, OWEN R C, SNYDER M, et al. NO to NO 2 conversion rate analysis and implications for dispersion model chemistry methods using Las Vegas, Nevada near-road field measurements[J ] . Atmospheric environment, 2017, 165: 23-34.

CHEN Chenlin, WANG Zhihua, ZHU Runfan, et al. Co-firing characteristics and fuel-N transformation of ammonia/pulverized coal binary fuel[J]. Fuel, 2023, 337: 126857.

WANG Xin, FAN Weidong, CHEN Jun, et al. Experimental study and kinetic analysis of the impact of ammonia co-firing ratio on products formation characteristics in ammonia/coal co-firing process[J]. Fuel, 2022, 329: 125496.

BAI Zhongze, JIANG Xizhou, LUO K H. A reactive molecular dynamics study of NO removal by nitrogen-containing species in coal pyrolysis gas[J]. Proceedings of the Combustion Institute, 2023, 39(4): 4573-4581.

MILLER J A, BOWMAN C T. Mechanism and modeling of nitrogen chemistry in combustion[J]. Progress in Energy and Combustion Science, 1989, 15(4): 287-338.

PRESENT P S R, ZARE A, COHEN R C. The changing role of organic nitrates in the removal and transport of NO x [J ] . Atmospheric Chemistry and Physics, 2020, 20(1): 267-279.

KONNOV A A. Remaining uncertainties in the kinetic mechanism of hydrogen combustion[J]. Combustion and Flame, 2008, 152(4): 507-528.

LU Xiaorong, YIN Yan, LI Shaopeng, et al. Effects of biochar feedstock and pyrolysis temperature on soil organic matter mineralization and microbial community structures of forest soils[J]. Frontiers in Environmental Science, 2021, 9: 717041.

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预热解温度对煤氨混燃NOx生成的影响:分子动力学研究

Effect of Pre-pyrolysis Temperature on NOx Formation in Coal-Ammonia Co-combustion: a Molecular Dynamics Study

DOI：10.19805/j.cnki.jcspe.2025.240405

摘要

Abstract

关键词

Keywords

references

预热解温度对煤氨混燃NO_x生成的影响:分子动力学研究

Effect of Pre-pyrolysis Temperature on NO_x Formation in Coal-Ammonia Co-combustion: a Molecular Dynamics Study