CAS OpenIR
Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments
Zheng, Mo1,4; Pan, Yang2; Wang, Ze1,4; Li, Xiaoxia1,3,4; Guo, Li1,3,4
2020-05-15
Source PublicationFUEL
ISSN0016-2361
Volume268Pages:12
AbstractThis work aims at exploring the possible applications of the state-of-the-art methods in uncover the dynamic product profiles in coal pyrolysis. A combination of pyrolysis with the synchrotron vacuum ultraviolet photoionization mass spectrometry (Py-SVUV-PIMS), flash pyrolysis technique with gas chromatography-mass spectrometry (Py-GC/MS) and reactive molecular dynamic simulations (ReaxFF MD) was employed in capturing product distributions in Hailaer brown coal pyrolysis. The consistent identification of the representative pyrolyzates obtained from simulations and experiments suggest that mono-aromatic hydrocarbons and alkyl-phenols are major tar products. It is clearly observed that dimethyl-phenol is most likely the primary product for Hailaer coal pyrolysis after analyzing the spectrograms of Py-SVUV-PIMS and Py-GC/MS experiments. The three phenol generation pathways first reveal that the hydrogen atoms to stabilize phenoxyl radicals can come from surrounding structures, CHO2 intermediates and large fragments to help CO2 generation and condensation reactions. These results indicate ReaxFF MD with a reasonable coal model can provide rich clues for reactions involved with important pyrolyzates. The combined pyrolysis approaches can complement each other in capturing dynamic profiles for major products in different pyrolysis stages, including primary pyrolyzates of Py-GC/MS, primary and secondary pyrolyzates of Py-SVUV-PIMS, and the underlying reaction pathways of ReaxFF MD simulations.
KeywordCoal pyrolysis SVUV-PIMS ReaxFF MD simulation Py-GC/MS Reaction pathways
DOI10.1016/j.fuel.2020.117290
Language英语
WOS KeywordLIGNIN PYROLYSIS ; BITUMINOUS COAL ; FORCE-FIELD ; REAXFF MD ; MODEL ; MECHANISM ; DECOMPOSITION ; POLYMERS ; WATER
Funding ProjectNational Natural Science Foundation of China[21606231] ; National Key Research and Development Plan of China[2016YFB0600302] ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences, China[XDA21030700]
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China ; National Key Research and Development Plan of China ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences, China
WOS IDWOS:000518815900030
PublisherELSEVIER SCI LTD
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/40138
Collection中国科学院过程工程研究所
Corresponding AuthorPan, Yang; Li, Xiaoxia
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
2.Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
Recommended Citation
GB/T 7714
Zheng, Mo,Pan, Yang,Wang, Ze,et al. Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments[J]. FUEL,2020,268:12.
APA Zheng, Mo,Pan, Yang,Wang, Ze,Li, Xiaoxia,&Guo, Li.(2020).Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments.FUEL,268,12.
MLA Zheng, Mo,et al."Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments".FUEL 268(2020):12.
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