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Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics
Zheng, Mo; Wang, Ze; Li, Xiaoxia; Qiao, Xianjie; Song, Wenli; Guo, Li
2016-08-01
发表期刊FUEL
ISSN0016-2361
卷号177期号:AUG页码:130-141
摘要Mechanism investigation of cellulose pyrolysis is remarkably useful for efficient utilization of biomass. In this paper, a new methodology rooted in the first GPU enabled ReaxFF MD simulation program (GMD-Reax) and the unique cheminformatics based reaction analysis tool (VARxMD) was employed to investigate the initial reaction mechanism of cellulose pyrolysis. Both the overall spectrum product evolution and underlying detailed chemical reactions of cellulose pyrolysis have been revealed. A reaction scheme of cellulose pyrolysis with detailed reaction pathways for major pyrolyzates has been obtained that is not readily accessible by experiments. The simulated evolution tendencies of the major pyrolysis products (glycolaldehyde, levoglucosan and water) with temperature at 500-1400 K agrees well with the Py-GC/MS experimental observations at 673-1073 K. Compared with the large temperature discrepancy imposed by the widely used simulation strategy of artificially increased temperature in ReaxFF MD, the very close temperature range between the simulations and experiments suggests that cellulose is a good model system to validate the ReaxFF force field in predicting the behavior and chemistry events in pyrolysis of complex molecular systems. The computational approach of large model simulation facilitated by efficient computation of GMD-Reax, and chemical reaction analysis capability of VARxMD can shed new light on the detailed chemical mechanisms of pyrolysis for cellulose and other biomass. (C) 2016 Elsevier Ltd. All rights reserved.
关键词Reaxff Md Cellulose Pyrolysis Reaction Generation Product Distribution Reaction Pathway
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1016/j.fuel.2016.03.008
收录类别SCI
语种英语
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; FORCE-FIELD ; RAPID PYROLYSIS ; PY-GC/MS ; SIMULATIONS ; MODEL ; CHEMISTRY ; KINETICS ; OXIDATION ; DECOMPOSITION
WOS研究方向Energy & Fuels ; Engineering
WOS类目Energy & Fuels ; Engineering, Chemical
项目资助者National Natural Science Foundation of China(21373227 ; China's State Key Laboratory of Multiphase Complex Systems(MPCS-2012-A-05) ; 21073195 ; 91434105)
WOS记录号WOS:000373061800015
引用统计
被引频次:27[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/20971
专题多相复杂系统国家重点实验室
作者单位Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
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GB/T 7714
Zheng, Mo,Wang, Ze,Li, Xiaoxia,et al. Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics[J]. FUEL,2016,177(AUG):130-141.
APA Zheng, Mo,Wang, Ze,Li, Xiaoxia,Qiao, Xianjie,Song, Wenli,&Guo, Li.(2016).Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics.FUEL,177(AUG),130-141.
MLA Zheng, Mo,et al."Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics".FUEL 177.AUG(2016):130-141.
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