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| Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation | |
| Gao, Mingjie1,2; Li, Xiaoxia1,2; Ren, Chunxing1,2; Wang, Ze1; Pan, Yang3; Guo, Li1,2 | |
| 2019-04-01 | |
| Source Publication | ENERGY & FUELS
 |
| ISSN | 0887-0624 |
| Volume | 33Issue:4Pages:2848-2858 |
| Abstract | 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. |
| DOI | 10.1021/acs.energyfuels.8b04434 |
| Language | 英语 |
| WOS Keyword | REACTIVE FORCE-FIELD ; BITUMINOUS COAL ; EVOLUTION ; DYNAMICS ; BIOMASS ; IMPACT ; C-13 |
| Funding Project | 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 Research Area | Energy & Fuels ; Engineering |
| WOS Subject | Energy & Fuels ; Engineering, Chemical |
| Funding Organization | 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 |
| WOS ID | WOS:000465486100017 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/28252 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Li, Xiaoxia; Guo, Li |
| Affiliation | 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 |
| Recommended Citation 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. |
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