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Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics
Zhang, Tingting; Li, Xiaoxia1; Guo, Li1
2017-10-24
发表期刊LANGMUIR
ISSN0743-7463
卷号33期号:42页码:11646-11657
摘要

The initial conversion pathways of linkages and their linked monomer units in lignin pyrolysis were investigated comprehensively by ReaxFF MD simulations facilitated by the unique VARxlvLD for reaction analysis. The simulated molecular model contains 15 920 atoms and was constructed on the basis of Adler's softwood lignin model. The simulations uncover the initial conversion ratio of various linkages and their linked aryl monomers. For linkages and their linked monomer aryl rings of alpha-O-4, beta-O-4 and alpha-O-4 & beta-5, the C alpha/C beta ether bond cracking dominates the initial pathway accounting for at least up to 80% of their consumption. For the linkage of beta-beta & gamma-O-alpha, both the C-alpha-O ether bond cracking and its linked monomer aryl ring opening are equally important. Ring-opening reactions dominate the initial consumption of other 4-O-5, 5-5, beta-1, beta-2, and, beta-5 linkages and their linked monomers. The ether bond cracking of C-alpha-O and C-beta-O occurs at low temperature, and the aryl ring-opening reactions take place at relatively high temperature. The important intermediates leading to the stable aryl ring opening are the phenoxy radicals, the bridged five-membered and three-membered rings and the bridged six-membered and three-membered rings. In addition,, the reactivity of a linkage and its monomer aryl ring may be affected by other linkages. The ether bond cracking of alpha-O-4 and beta-O-4 linkages can activate its neighboring linkage or monomer ring through the formed phenoxy radicals as intermediates. The important intermediates revealed in this article should be of help in deepening the understanding of the controlling mechanism for producing aromatic chemicals from lignin pyrolysis.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1021/acs.langmuir.7b02053
收录类别SCI
语种英语
关键词[WOS]MODEL COMPOUNDS ; FORCE-FIELD ; SIMULATIONS ; BIOMASS ; COAL ; MECHANISMS ; CONVERSION ; CONSTITUENTS ; CHEMICALS ; CELLULOSE
WOS研究方向Chemistry ; Materials Science
WOS类目Chemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
项目资助者China's National Key Research and Development Plan(2016YFB0600302-02) ; National Natural Science Foundation of China(21373227)
WOS记录号WOS:000413992700056
引用统计
被引频次:2[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/122111/23391
专题多相复杂系统国家重点实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714
Zhang, Tingting,Li, Xiaoxia,Guo, Li. Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics[J]. LANGMUIR,2017,33(42):11646-11657.
APA Zhang, Tingting,Li, Xiaoxia,&Guo, Li.(2017).Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics.LANGMUIR,33(42),11646-11657.
MLA Zhang, Tingting,et al."Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics".LANGMUIR 33.42(2017):11646-11657.
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