Insight into the Cosolvent Effect of Cellulose Dissolution in Imidazolium-Based Ionic Liquid Systems

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	Insight into the Cosolvent Effect of Cellulose Dissolution in Imidazolium-Based Ionic Liquid Systems
	Zhao, Yuling 1; Liu, Xiaomin 2; Wang, Jianji 1; Zhang, Suojiang 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2013-08-01
卷号	117 期号:30 页码:9042-9049
英文摘要	Recently, it has been reported that addition of a cosolvent significantly influences solubility of cellulose in ionic liquids (ILs), but little is known about the influence mechanism of the cosolvent on the molecular level. In this work, four kinds of typical molecular solvents (dimethyl sulfoxide (DMSO), N,N-dimethylformamide (DMF), CH3OH, and H2O) were used to investigate the effect of cosolvents on cellulose dissolution in [C(4)mim]-[CH3COO] by molecular dynamics simulations and quantum chemistry calculations. It was found that dissolution of cellulose in IL/cosolvent systems is mainly determined by the hydrogen bond interactions between [CH3COO](-) anions and the hydroxyl protons of cellulose. The effect of cosolvents on the solubility of cellulose is indirectly achieved by influencing such hydrogen bond interactions. The strong preferential solvation of [CH3COO](-) by the protic solvents (CH3OH and H2O) can compete with the cellulose-[CH3COO](-) interaction in the dissolution process, resulting in decreased cellulose solubility. On the other hand, the aprotic solvents (DMSO and DMF) can partially break down the ionic association of [C(4)mim][CH3COO] by solvation of the cation and anion, but no preferential solvation was observed. The dissociated [CH3COO](-) would readily interact with cellulose to improve the dissolution of cellulose. Furthermore, the effect of the aprotic solvent-to-IL molar ratio on the dissolution of cellulose in [C(4)mim][CH3CO]/DMSO systems was investigated, and a possible mechanism is proposed. These simulation results provide insight into how a cosolvent affects the dissolution of cellulose in ILs and may motivate further experimental studies in related fields.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	MOLECULAR-DYNAMICS ; FORCE-FIELD ; SIMULATION ; SOLVATION ; PACKAGE ; CATIONS ; WATER
收录类别	SCI
语种	英语
WOS记录号	WOS:000322807200013
公开日期	2015-05-27
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/13566]
专题	过程工程研究所_研究所（批量导入）
作者单位	1.Henan Normal Univ, Minist Educ, Key Lab Green Chem Media & React, Sch Chem & Chem Engn, Xinxiang 453007, Henan, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Yuling,Liu, Xiaomin,Wang, Jianji,et al. Insight into the Cosolvent Effect of Cellulose Dissolution in Imidazolium-Based Ionic Liquid Systems[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(30):9042-9049.
APA	Zhao, Yuling,Liu, Xiaomin,Wang, Jianji,&Zhang, Suojiang.(2013).Insight into the Cosolvent Effect of Cellulose Dissolution in Imidazolium-Based Ionic Liquid Systems.JOURNAL OF PHYSICAL CHEMISTRY B,117(30),9042-9049.
MLA	Zhao, Yuling,et al."Insight into the Cosolvent Effect of Cellulose Dissolution in Imidazolium-Based Ionic Liquid Systems".JOURNAL OF PHYSICAL CHEMISTRY B 117.30(2013):9042-9049.