CAS OpenIR  > 湿法冶金清洁生产技术国家工程实验室
Dissolving process of a cellulose bunch in ionic liquids: a molecular dynamics study
Li, Yao1,2; Liu, Xiaomin1; Zhang, Suojiang1; Yao, Yingying1,2; Yao, Xiaoqian1; Xu, Junli1,2; Lu, Xingmei1
2015
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume17Issue:27Pages:17894-17905
Abstract

In recent years, a variety of ionic liquids (ILs) were found to be capable of dissolving cellulose and mechanistic studies were also reported. However, there is still a lack of detailed information at the molecular level. Here, long time molecular dynamics simulations of cellulose bunch in 1-ethyl-3-methylimidazolium acetate (EmimAc), 1-ethyl-3-methylimidazolium chloride (EmimCl), 1-butyl-3-methylimidazolium chloride (BmimCl) and water were performed to analyze the inherent interaction and dissolving mechanism. Complete dissolution of the cellulose bunch was observed in EmimAc, while little change took place in EmimCl and BmimCl, and nothing significant happened in water. The deconstruction of the hydrogen bond (H-bond) network in cellulose was found and analyzed quantitatively. The synergistic effect of cations and anions was revealed by analyzing the whole dissolving process. Initially, cations bind to the side face of the cellulose bunch and anions insert into the cellulose strands to form H-bonds with hydroxyl groups. Then cations start to intercalate into cellulose chains due to their strong electrostatic interaction with the entered anions. The H-bonds formed by Cl- cannot effectively separate the cellulose chain and that is the reason why EmimCl and BmimCl dissolve cellulose more slowly. These findings deepen people's understanding on how ILs dissolve cellulose and would be helpful for designing new efficient ILs to dissolve cellulose.

SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c5cp02009c
Indexed BySCI
Language英语
WOS KeywordNEUTRON FIBER DIFFRACTION ; HYDROGEN-BONDING SYSTEM ; CHEM.-CHEM.-PHYS. ; SYNCHROTRON X-RAY ; BIOMASS RECALCITRANCE ; I-BETA ; 1-ETHYL-3-METHYLIMIDAZOLIUM ACETATE ; 1-BUTYL-3-METHYLIMIDAZOLIM CHLORIDE ; 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE ; DISSOLUTION MECHANISM
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000357809300046
Citation statistics
Cited Times:47[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/19390
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ionic Liquids Clean Proc, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Li, Yao,Liu, Xiaomin,Zhang, Suojiang,et al. Dissolving process of a cellulose bunch in ionic liquids: a molecular dynamics study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(27):17894-17905.
APA Li, Yao.,Liu, Xiaomin.,Zhang, Suojiang.,Yao, Yingying.,Yao, Xiaoqian.,...&Lu, Xingmei.(2015).Dissolving process of a cellulose bunch in ionic liquids: a molecular dynamics study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(27),17894-17905.
MLA Li, Yao,et al."Dissolving process of a cellulose bunch in ionic liquids: a molecular dynamics study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.27(2015):17894-17905.
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