CAS OpenIR  > 多相复杂系统国家重点实验室
Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations
Zhang, Tingting1,2; Li, Xiaoxia1; Qiao, Xianjie1; Zheng, Mo1; Guo, Li1; Song, Wenli1; Lin, Weigang1
2016-04-01
Source PublicationENERGY & FUELS
ISSN0887-0624
Volume30Issue:4Pages:3140-3150
AbstractInitial reaction mechanisms of lignin pyrolysis were studied by large-scale ReaxFF molecular dynamics simulations (ReaxFF MD) facilitated by the first GPU-enabled code (GMD-Reax) and the unique reaction analysis tool (VARxMD). Simulations were performed over wide temperature ranges both for heat up at 300-2100 K and for NVT at 500-2100 K with a large lignin model, which contained 15920 atoms and was constructed based on Adler's softwood lignin model. By utilizing the relatively continuous observation for pyrolysate evolution in slow heat up simulations, three stages for lignin pyrolysis are proposed by pyrolysate fractions. The underlying mechanisms for the three stages are revealed by analyzing the species structure evolution and the reactions of linkages, aryl units, propyl chains, and methoxy substituents. Stage I is characterized with the complete decomposition of source lignin molecules at low temperatures dominated by breaking of alpha-O-4 and beta-O-4 linkages. The temperature in stage II is relatively high where cracking of all the linkages occurs, accompanied by conversion of propyl chains and methoxy substituents. Stage III mapping to high temperature shows the formation of heavy pyrolysates by recombination reactions of five-, six-, or seven-membered aliphatic rings. The heterocyclic oxygen-containing rings are revealed as important intermediates for the aryl monomer ring opening into aliphatic rings of five-membered, seven-membered, or even larger. The pathways for small molecule formation observed in this work are broadly in agreement with the literature. This work demonstrates a new methodology for investigating the overall behaviors and the underlying complex mechanisms of lignin pyrolysis.
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1021/acs.energyfuels.6b00247
Indexed BySCI
Language英语
WOS KeywordREACTIVE FORCE-FIELD ; CARBON-FIBER PRODUCTION ; MODEL COMPOUNDS ; WOOD LIGNIN ; SOFTWOOD LIGNIN ; CONVERSION ; CHEMISTRY ; OXIDATION ; PRODUCTS ; BIOMASS
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China(21373227 ; China's State Key Laboratory of Multiphase Complex Systems(MPCS-2012-A-05 ; 91434105) ; COM2015A004)
WOS IDWOS:000374804400065
Citation statistics
Cited Times:30[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21027
Collection多相复杂系统国家重点实验室
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 Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Tingting,Li, Xiaoxia,Qiao, Xianjie,et al. Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations[J]. ENERGY & FUELS,2016,30(4):3140-3150.
APA Zhang, Tingting.,Li, Xiaoxia.,Qiao, Xianjie.,Zheng, Mo.,Guo, Li.,...&Lin, Weigang.(2016).Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations.ENERGY & FUELS,30(4),3140-3150.
MLA Zhang, Tingting,et al."Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations".ENERGY & FUELS 30.4(2016):3140-3150.
Files in This Item:
File Name/Size DocType Version Access License
Initial Mechanisms f(3383KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, Tingting]'s Articles
[Li, Xiaoxia]'s Articles
[Qiao, Xianjie]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Tingting]'s Articles
[Li, Xiaoxia]'s Articles
[Qiao, Xianjie]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Tingting]'s Articles
[Li, Xiaoxia]'s Articles
[Qiao, Xianjie]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.