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Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation

文献类型：期刊论文

作者Gao, Mingjie1,2; Li, Xiaoxia1,2; Ren, Chunxing1,2; Wang, Ze1; Pan, Yang3; Guo, Li1,2
刊名ENERGY & FUELS
出版日期2019-04-01
卷号33期号:4页码:2848-2858
ISSN号0887-0624
DOI10.1021/acs.energyfuels.8b04434
英文摘要Proper description of chemical structure diversity is necessary for a coal model in exploring the coal pyrolysis mechanism by reactive molecular dynamics (ReaxFF-MD) simulation. This paper presents a strategy for constructing large and reasonable coal models manually with varied chemical structures. A multicomponent molecular model containing 23,898 atoms was constructed for Fugu subbituminous coal following the proposed strategy on the basis of characterization data obtained from the proximate and ultimate analysis, C-13 NMR, and solvent extraction experiments. The model consists of 7S macromolecules of 20 varied average structures for structural diversity and 29 varied small compounds to capture the mobile phase. The elemental composition and key structural parameters of the multicomponent model agree with the analytical data of Fugu coal sample on the whole. The weight loss profile obtained from slow heat-up (2 K/ps) ReaxFF-MD simulations agrees fairly with the observations from thermogravimetric experiments reported in the literature. The temporal evolution of a representative product (C2H4) from long-time (2000 ps) isothermal ReaxFF-MD simulations shows qualitative agreement with the results of the synchrotron radiation vacuum ultraviolet photoionization time-of-flight mass spectrometry (SVUV-PI-TOF-MS) pyrolysis experiments. These examinations indicate the applicability of the constructed model in ReaxFF-MD simulations to explore the coal pyrolysis mechanism. The proposed strategy suggests a feasible approach for manually constructing reasonable large coal models based on limited conventional characterization data.
WOS关键词REACTIVE FORCE-FIELD ; BITUMINOUS COAL ; EVOLUTION ; DYNAMICS ; BIOMASS ; IMPACT ; C-13
资助项目National Key Research and Development Plan of China[2016YFB0600302] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21030700] ; National Natural Science Foundation of China[21606231] ; National Natural Science Foundation of China[91434105] ; Foundation of State Key Laboratory of Coal Combustion[FSKLCCA1903] ; China's State Key Laboratory of Multiphase Complex Systems[MPCS-2017-A-03]
WOS研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000465486100017
出版者AMER CHEMICAL SOC
资助机构National Key Research and Development Plan of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; Foundation of State Key Laboratory of Coal Combustion ; China's State Key Laboratory of Multiphase Complex Systems
源URL[http://ir.ipe.ac.cn/handle/122111/28252]  
专题中国科学院过程工程研究所
通讯作者Li, Xiaoxia; Guo, Li
作者单位1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, 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
推荐引用方式
GB/T 7714		 Gao, Mingjie,Li, Xiaoxia,Ren, Chunxing,et al. Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation[J]. ENERGY & FUELS,2019,33(4):2848-2858.
APA Gao, Mingjie,Li, Xiaoxia,Ren, Chunxing,Wang, Ze,Pan, Yang,&Guo, Li.(2019).Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation.ENERGY & FUELS,33(4),2848-2858.
MLA Gao, Mingjie,et al."Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation".ENERGY & FUELS 33.4(2019):2848-2858.

入库方式： OAI收割

来源：过程工程研究所

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