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Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation
Zhao, Yuling1,2; Liu, Xiaomin1; Wang, Jianji2; Zhang, Suojiang1
2013-05-15
Source PublicationCARBOHYDRATE POLYMERS
ISSN0144-8617
Volume94Issue:2Pages:723-730
AbstractAlthough ionic liquids (ILs) have shown promise in the pretreatment of cellulose and lignocellulosic biomass, there is no established rule to guide the rational design of such ILs up to date. In this work, the mixtures of cellulose with a series of ILs having the same cation [C(2)mim](+) but different anions have been simulated to study the effect of anionic nature on the dissolution of cellulose. It was shown that hydrogen bonds (HBs) were formed between anions of the ILs and hydroxyl protons of cellulose. Cl- anion and O atom of [CH3COO](-) and [(CH3O)(2)PO2](-) are better HB acceptors. Furthermore, the effects of electronegativity of HB acceptor atoms, steric effect of alkyl chain length and electron-withdrawing group of the anions on their HB acceptor ability have been investigated. The obtained results are expected to be important for the rational design of novel ILs for efficient dissolution of cellulose. (C) 2013 Elsevier Ltd. All rights reserved.
KeywordIonic Liquids Cellulose Dissolution Molecular Dynamics Simulation Anionic Structure Hydrogen Bond
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.carbpol.2013.02.011
Indexed BySCI
Language英语
WOS KeywordFORCE-FIELD ; 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE ; GLUCOSE SOLVATION ; DYNAMICS ; SYSTEMS
WOS Research AreaChemistry ; Polymer Science
WOS SubjectChemistry, Applied ; Chemistry, Organic ; Polymer Science
WOS IDWOS:000317946200002
Citation statistics
Cited Times:59[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13371
Collection研究所(批量导入)
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
2.Henan Normal Univ, Minist Educ, Key Lab Green Chem Media & React, Sch Chem & Environm Sci, Xinxiang 453007, Henan, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Yuling,Liu, Xiaomin,Wang, Jianji,et al. Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation[J]. CARBOHYDRATE POLYMERS,2013,94(2):723-730.
APA Zhao, Yuling,Liu, Xiaomin,Wang, Jianji,&Zhang, Suojiang.(2013).Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation.CARBOHYDRATE POLYMERS,94(2),723-730.
MLA Zhao, Yuling,et al."Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation".CARBOHYDRATE POLYMERS 94.2(2013):723-730.
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