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Why Only Ionic Liquids with Unsaturated Heterocyclic Cations Can Dissolve Cellulose: A Simulation Study
Li, Yao; Liu, Xiaomin; Zhang, Yaqin; Jiang, Kun; Wang, Jianji; Zhang, Suojiang
2017
Source PublicationACS SUSTAINABLE CHEMISTRY & ENGINEERING
ISSN2168-0485
Volume5Issue:00Pages:3417
Abstract

In recent years, ionic liquids (ILs) have become a promising solvent for cellulose pretreatment in biorefinery. However, almost all the ILs that can dissolve cellulose have an unsaturated heterocyclic cationic structure, while the ILs with cations of a saturated ring can hardly dissolve cellulose. To reveal the underlying mechanism, four kinds of ILs composed of unsaturated and saturated cations (1-butyl-3-methylimidazolium, 1-butylpyridinium, 1-butyl-l-methylpyrrolidinium, and 1-butyl-1methylpiperidinium) and the acetate anion were explored as the solvents for a cellulose bunch by molecular dynamics simulation. It was shown that the cellulose bunch only dissolved in the ILs containing cations with an unsaturated heterocyclic ring. The reason lies in two aspects. One is the structure factor: the pi electron delocalization of the unsaturated heterocyclic ring makes the cation more active to interact with cellulose and provides more space for acetate anions to form hydrogen bonds with cellulose. The other is the dynamic effect: the larger volume of cations with the saturated heterocyclic ring results in a slow transfer of both cations and anions, which is not beneficial to the dissolution of cellulose.

KeywordCellulose Ionic Liquids Hydrogen Bonds Electrostatic Interaction Diffusion Coefficient
SubtypeArticle
DOI10.1021/acssuschemeng.7b00073
Language英语
WOS IDWOS:000398429700070
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/23525
Collection研究所(批量导入)
Corresponding AuthorLiu, Xiaomin; Zhang, Suojiang
Recommended Citation
GB/T 7714
Li, Yao,Liu, Xiaomin,Zhang, Yaqin,et al. Why Only Ionic Liquids with Unsaturated Heterocyclic Cations Can Dissolve Cellulose: A Simulation Study[J]. ACS SUSTAINABLE CHEMISTRY & ENGINEERING,2017,5(00):3417.
APA Li, Yao,Liu, Xiaomin,Zhang, Yaqin,Jiang, Kun,Wang, Jianji,&Zhang, Suojiang.(2017).Why Only Ionic Liquids with Unsaturated Heterocyclic Cations Can Dissolve Cellulose: A Simulation Study.ACS SUSTAINABLE CHEMISTRY & ENGINEERING,5(00),3417.
MLA Li, Yao,et al."Why Only Ionic Liquids with Unsaturated Heterocyclic Cations Can Dissolve Cellulose: A Simulation Study".ACS SUSTAINABLE CHEMISTRY & ENGINEERING 5.00(2017):3417.
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