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Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study
Zhao, Yuling1,2; Liu, Xiaomin2; Wang, Jianji1; Zhang, Suojiang2
2012-09-17
Source PublicationCHEMPHYSCHEM
ISSN1439-4235
Volume13Issue:13Pages:3126-3133
AbstractIn recent years, great progress has been made in the dissolution of cellulose with ionic liquids (ILs). However, the mechanism of cellulose dissolution, especially the role the IL cation played in the dissolution process, has not been clearly understood. Herein, the mixtures of cellulose with a series of imidazolium-based chloride ionic liquids and 1-butyl-3-methyl pyridinium chloride ([C4mpy]Cl) were simulated to study the effect that varying the heterocyclic structure and alkyl chain length of the IL cation has on the dissolution of cellulose. It was shown that the dissolution of cellulose in [C4mpy]Cl is better than that in [C4mim]Cl. For imidazolium-based ILs, the shorter the alkyl chain is, the higher the solubility will be. In addition, an all-atom force field for 1-allyl-3-methyl imidazolium cation ([Amim]+) was developed, for the first time, to investigate the effect the electron-withdrawing group within the alkyl chain of the IL cation has on the dissolution of cellulose. It was found that the interaction energy between [Amim]+ and cellulose was greater than that between [C3mim]+ and cellulose, indicating that the presence of electron-withdrawing group in alkyl chain of the cation enhanced the interaction between the cation and cellulose due to the increase of electronegativity of the cations. These findings are used to assess the cationic effect on the dissolution of cellulose in ILs. They are also expected to be important for rational design of novel ILs for efficient dissolution of cellulose.
KeywordCations Cellulose Hydrogen Bonds Ionic Liquids Molecular Dynamics Simulation
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1002/cphc.201200286
Indexed BySCI
Language英语
WOS KeywordCHEM.-CHEM.-PHYS. ; FORCE-FIELD ; 1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE ; CELLOBIOSE SOLVATION ; MICELLE FORMATION ; AQUEOUS-SOLUTIONS ; SIMULATION ; NMR ; AGGREGATION ; SOLUBILITY
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000308465700010
Citation statistics
Cited Times:60[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/16729
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.Henan Normal Univ, Minist Educ, Key Lab Green Chem Media & React, Sch Chem & Environm Sci, Xinxiang 453007, Henan, Peoples R China
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst,Inst Proc E, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Yuling,Liu, Xiaomin,Wang, Jianji,et al. Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study[J]. CHEMPHYSCHEM,2012,13(13):3126-3133.
APA Zhao, Yuling,Liu, Xiaomin,Wang, Jianji,&Zhang, Suojiang.(2012).Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study.CHEMPHYSCHEM,13(13),3126-3133.
MLA Zhao, Yuling,et al."Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study".CHEMPHYSCHEM 13.13(2012):3126-3133.
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