Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics

doi:10.1016/j.jaap.2021.105109

	Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics
	Gao, Mingjie 1,3,4; Li, Xiaoxia 1,4; Guo, Xin 2; Chen, Lei 3; Sun, Laizhi 3; Yang, Shuangxia 3; Xie, Xinping 3; Hua, Dongliang 3
刊名	JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
	2021-06-01
卷号	156 页码:9
关键词	ReaxFF molecular dynamics simulation Coal pyrolysis Organic oxygen Evolution trend Migration mechanism
ISSN号	0165-2370
DOI	10.1016/j.jaap.2021.105109
英文摘要	Organic oxygen accounts for essential constituents of the chemical coal structure and makes significant contributions to the reactivity of coal in pyrolysis. The dynamic migration mechanism of organic oxygen during coal pyrolysis was explored by heat-up ReaxFF molecular dynamics simulations. A multicomponent molecular model for Fugu subbituminous coal was simulated in the temperature range of 300-2500 K with a heating rate of 1 K/ps using the GMD-Reax software. The difference between the pyrolysis products yields and their oxygen content indicates that organic oxygen in Fugu coal migrates preferentially into gas-phase oxygen during pyrolysis. Molecules of CO2, H2O, CH2O, and CO are identified as major O-containing gas products and their generation sequence shows consistency with reported experimental observations. CH2O molecules are produced mainly from cleavage of alkyl-alkyl ethers and their secondary cracking reactions will lead to their decrease trend and contribute partially to the rapid production of CHO radicals at high temperatures. The phenolics and carbonyl groups are found as the dominant functionalities in asphaltene and tar. The cleavage of alkyl-aryl and aryl-aryl ethers contributes to the production of phenolics that transform into carbonyl groups at higher temperatures through isomerization of aromatic rings. The decrease of phenolics and increase of carbonyl groups in the fast pyrolysis stage should be attributed mainly to the structure transformation reactions rather than migration among different pyrolyzate lumps of gas, tar, and asphaltene. This work suggests that ReaxFF MD simulation is useful for exploring the comprehensive dynamic migration mechanism of organic oxygen in coal pyrolysis.
资助项目	National Key Research and Development Plan of China[2016YFB0600302] ; Foundation of State Key Laboratory of Coal Combustion[FSKLCCA1903] ; Youth Science and Technology Innovation Team of Shandong Colleges and Universities[2019KJD002] ; Integrated Innovation Pilot Project of Science, Education and Industry[2020KJC-ZD07] ; Major Program of Shandong Innovation Center of Bioengineering Technology[2019JSWGCCXZX002]
WOS关键词	FUNCTIONAL-GROUPS ; VOLATILES ; SIMULATIONS ; EVOLUTION ; LIGNITE ; MODEL ; MD
WOS研究方向	Chemistry ; Energy & Fuels ; Engineering
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000663089300008
资助机构	National Key Research and Development Plan of China ; Foundation of State Key Laboratory of Coal Combustion ; Youth Science and Technology Innovation Team of Shandong Colleges and Universities ; Integrated Innovation Pilot Project of Science, Education and Industry ; Major Program of Shandong Innovation Center of Bioengineering Technology
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/49207]
专题	中国科学院过程工程研究所
通讯作者	Li, Xiaoxia; Chen, Lei
作者单位	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China 3.Qilu Univ Technol, Energy Res Inst, Shandong Key Lab Biomass Gasificat Technol, Shandong Acad Sci, Jinan 250014, Peoples R China 4.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Gao, Mingjie,Li, Xiaoxia,Guo, Xin,et al. Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics[J]. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,2021,156:9.
APA	Gao, Mingjie.,Li, Xiaoxia.,Guo, Xin.,Chen, Lei.,Sun, Laizhi.,...&Hua, Dongliang.(2021).Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics.JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,156,9.
MLA	Gao, Mingjie,et al."Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics".JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS 156(2021):9.