Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation

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	Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation
	Zhao, Yuling 1,2; Liu, Xiaomin 1; Wang, Jianji 2; Zhang, Suojiang 1
刊名	CARBOHYDRATE POLYMERS
	2013-05-15
卷号	94 期号:2 页码:723-730
关键词	Ionic liquids Cellulose dissolution Molecular dynamics simulation Anionic structure Hydrogen bond
ISSN号	0144-8617
英文摘要	Although 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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Applied ; Chemistry, Organic ; Polymer Science
研究领域[WOS]	Chemistry ; Polymer Science
关键词[WOS]	FORCE-FIELD ; 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE ; GLUCOSE SOLVATION ; DYNAMICS ; SYSTEMS
收录类别	SCI
语种	英语
WOS记录号	WOS:000317946200002
公开日期	2015-05-27
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/13371]
专题	过程工程研究所_研究所（批量导入）
作者单位	1.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
推荐引用方式 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.