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Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics
Gao, Mingjie1,2; Li, Xiaoxia1,2; Guo, Li1,2
2018-09-01
Source PublicationFUEL PROCESSING TECHNOLOGY
ISSN0378-3820
Volume178Pages:197-205
Abstract

This paper presents pyrolysis simulations of a multi-component structure model of Fugu sub-bituminous coal containing 23,898 atoms with ReaxFF MD. The slow heat-up and long-time isothermal simulations were performed using the GPU-enabled ReaxFF MD code of GMD-Reax and reaction analysis code of VARxMD. The simulated pyrolyzate evolution trends and pyrolysis stages proposed based on lumped pyrolyzates agree fairly with literature. Major reaction pathways for early generation of CO2, H2O, CH4 and H-2 in the activation and primary pyrolysis stages are found closely associated with carboxyl and methoxyl groups, indicating the significant role of oxygen-containing groups in the initialization of Fugu coal pyrolysis. Compared with reported experiments, the coal tar yield is over-predicted, while the gas yield is slightly under-estimated. To shorten the simulation time from 2 ns to 250 ps, an increase of 400 K in average on the basis of temperature range of 1200-2200 K is needed that will result in the over-prediction for the yields of gas and tar, as well as under prediction for the non-volatile yield. This work suggests that ReaxFF MD simulation is useful for revealing the overall scenario and detailed reactions in coal pyrolysis but cautions should be taken for proper elevated temperatures.

KeywordReaxff Molecular Dynamics Coal Pyrolysis Fugu Coal Reaction Mechanism Pyrolyzate Yield Prediction Elevated Temperature Effect
DOI10.1016/j.fuproc.2018.05.011
Language英语
WOS KeywordDensity-functional Theory ; Reactive Force-field ; Lignin Pyrolysis ; Hydrocarbons ; Mechanisms ; Model ; Dft ; Md
Funding ProjectChina's National Key Research and Development Plan[2016YFB0600302] ; National Natural Science Foundation of China[91434105]
WOS Research AreaChemistry ; Energy & Fuels ; Engineering
WOS SubjectChemistry, Applied ; Energy & Fuels ; Engineering, Chemical
Funding OrganizationChina's National Key Research and Development Plan ; National Natural Science Foundation of China
WOS IDWOS:000442977200022
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/25587
Collection中国科学院过程工程研究所
Corresponding AuthorLi, Xiaoxia; Guo, Li
Affiliation1.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
Recommended Citation
GB/T 7714
Gao, Mingjie,Li, Xiaoxia,Guo, Li. Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics[J]. FUEL PROCESSING TECHNOLOGY,2018,178:197-205.
APA Gao, Mingjie,Li, Xiaoxia,&Guo, Li.(2018).Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics.FUEL PROCESSING TECHNOLOGY,178,197-205.
MLA Gao, Mingjie,et al."Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics".FUEL PROCESSING TECHNOLOGY 178(2018):197-205.
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