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Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments

文献类型：期刊论文

作者Zheng, Mo1,4; Pan, Yang3; Wang, Ze1,4; Li, Xiaoxia1,2,4; Guo, Li1,2,4
刊名FUEL
出版日期2020-05-15
卷号268页码:12
关键词Coal pyrolysis SVUV-PIMS ReaxFF MD simulation Py-GC/MS Reaction pathways
ISSN号0016-2361
DOI10.1016/j.fuel.2020.117290
英文摘要This 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.
WOS关键词LIGNIN PYROLYSIS ; BITUMINOUS COAL ; FORCE-FIELD ; REAXFF MD ; MODEL ; MECHANISM ; DECOMPOSITION ; POLYMERS ; WATER
资助项目National 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研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000518815900030
出版者ELSEVIER SCI LTD
资助机构National 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
源URL[http://ir.ipe.ac.cn/handle/122111/40137]  
专题中国科学院过程工程研究所
通讯作者Pan, Yang; Li, Xiaoxia
作者单位1.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China
4.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
推荐引用方式
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.

入库方式： OAI收割

来源：过程工程研究所

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