CAS OpenIR  > 多相复杂系统国家重点实验室
Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics
Zheng, Mo1; Li, Xiaoxia1,2; Nie, Fengguang1; Guo, Li1,2
2017-04-01
发表期刊ENERGY & FUELS
ISSN0887-0624
卷号31期号:4页码:3675-3683
摘要Deep understanding of the detailed coal pyrolysis process is very important for clean coal utilization. The overall stages in coal pyrolysis were investigated by ReaxFF MD simulations of large-scale coal models combined with reaction analysis of a cheminformatics approach. Analysis of slow heat-up ReaxFF molecular dynamics (MD) simulations shows that the Liulin coal pyrolysis process can be divided into four stages based on the thermal cleavage of bridge bonds: the activation stage of the coal structure (Stage-I), the primary pyrolysis stage (Stage-IIA), the secondary pyrolysis stage (Stage-IIB), and the recombination dominated stage (Stage-III). The transition from the dominant cleavage of the ether bridged bond into breaking of the aliphatic bridged bonds corresponds to the transition of Stage-IIA to Stage-IIB in Liulin bituminous coal pyrolysis. Further investigation of the relationship between radicals and gas production suggests that temperatures for the transition of gas generation rates can be used as indicators for pyrolysis stage transitions, namely H2O for Stage-I and Stage-IIA, and CH4 for the primary and secondary pyrolysis reactions, provided such production rate transitions could be detected experimentally. In addition, the compromise between the competition reactions of decomposition and recombination as well as radical generation and consumption plays a significant role along the entire pyrolysis process, and the slight differences of the reactions in competition determine the yield, species, and distribution of final pyrolyzates, which seems consistent with the mesoscale structure theory.
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1021/acs.energyfuels.6b03243
收录类别SCI
语种英语
关键词[WOS]REACTIVE FORCE-FIELD ; SPONTANEOUS COMBUSTION ; MODEL COMPOUNDS ; SIMULATION ; WATER ; HYDROCARBONS ; MECHANISMS ; CONVERSION ; OXIDATION ; BEHAVIOR
WOS研究方向Energy & Fuels ; Engineering
WOS类目Energy & Fuels ; Engineering, Chemical
项目资助者National Natural Science Foundation of China(21373227 ; China's State Key Laboratory of Multiphase Complex Systems(COM2015A003) ; National Key Research and Development Plan(2016YFB0600302-02) ; 91434105)
WOS记录号WOS:000400039800034
引用统计
被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22819
专题多相复杂系统国家重点实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714
Zheng, Mo,Li, Xiaoxia,Nie, Fengguang,et al. Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics[J]. ENERGY & FUELS,2017,31(4):3675-3683.
APA Zheng, Mo,Li, Xiaoxia,Nie, Fengguang,&Guo, Li.(2017).Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics.ENERGY & FUELS,31(4),3675-3683.
MLA Zheng, Mo,et al."Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics".ENERGY & FUELS 31.4(2017):3675-3683.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Zheng, Mo]的文章
[Li, Xiaoxia]的文章
[Nie, Fengguang]的文章
百度学术
百度学术中相似的文章
[Zheng, Mo]的文章
[Li, Xiaoxia]的文章
[Nie, Fengguang]的文章
必应学术
必应学术中相似的文章
[Zheng, Mo]的文章
[Li, Xiaoxia]的文章
[Nie, Fengguang]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。