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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
Source PublicationLANGMUIR
ISSN0743-7463
Volume33Issue:42Pages:11646-11657
Abstract

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.

SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/acs.langmuir.7b02053
Indexed BySCI
Language英语
WOS KeywordMODEL COMPOUNDS ; FORCE-FIELD ; SIMULATIONS ; BIOMASS ; COAL ; MECHANISMS ; CONVERSION ; CONSTITUENTS ; CHEMICALS ; CELLULOSE
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
Funding OrganizationChina's National Key Research and Development Plan(2016YFB0600302-02) ; National Natural Science Foundation of China(21373227)
WOS IDWOS:000413992700056
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/23391
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, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
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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