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Predictive screening of ionic liquids for dissolving cellulose and experimental verification
Liu, Yan-Rong1,2,3; Thomsen, Kaj2; Nie, Yi3; Zhang, Suo-Jiang3; Meyer, Anne S.1
2016
发表期刊GREEN CHEMISTRY
ISSN1463-9262
卷号18期号:23页码:6246-6254
摘要

In this work, 357 ionic liquids (ILs) formed from 17 cations and 21 anions were selected for evaluation of their ability to dissolve cellulose by COSMO-RS. In order to evaluate the predictive model and method, experimental measurements of the solubility of microcrystalline cellulose (MCC) in 7 of these ILs were also conducted. Predicted results from logarithmic activity coefficients were generally in good agreement with the experimental results. Three different models were used for describing cellulose, and the midmonomer part of the cellotriose model was found to be closer to the experimental results than a neat glucose model and the model of the mid-dimer part of cellotetraose. Excess enthalpy calculations indicated that hydrogen-bond (H-bond) interactions between cellulose (i.e. the three cellulose models) and the 7 studied ILs are key factors for the solubility of cellulose, and the anions play a crucial role in the cellulose dissolution process. Importantly, the cations of methylimidazolium(+), pyridinium(+), ethylmorpholinium(+) and methylpyrrolidinium(+) structured with functional groups including ethyl, allyl, 2-hydroxylethyl, 2-methoxyethyl and acryloyloxypropyl, combined with anions Ac-, Dec(-), HCOO-, Cl-, BEN-, DMPO4 (-), DEP-, DBP- and Br- were predicted to be the best for dissolving cellulose.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c6gc01827k
收录类别SCI
语种英语
关键词[WOS]COSMO-RS ; MOLECULAR-DYNAMICS ; DISSOLUTION ; SOLUBILITY ; COEFFICIENTS ; COSOLVENT ; MIXTURES ; SOLVENTS ; CHLORIDE ; LIGNIN
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
项目资助者Department of Chemical and Biochemical Engineering, Technical University of Denmark ; National Natural Science Foundation of China(91434203 ; International S&T Cooperation Program of China(2014DFA61670) ; CAS/SAFEA International Partnership Program for Creative Research Teams(20140491518) ; 21576262)
WOS记录号WOS:000389230300010
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21832
专题多相复杂系统国家重点实验室
作者单位1.Tech Univ Denmark, Ctr Bioproc Engn, Dept Chem & Biochem Engn, Soltofts Plads 227, DK-2800 Lyngby, Denmark
2.Tech Univ Denmark, CERE, Dept Chem & Biochem Engn, Soltofts Plads 229, DK-2800 Lyngby, Denmark
3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,Key Lab Gr, POB 353, Beijing 100190, Peoples R China
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GB/T 7714
Liu, Yan-Rong,Thomsen, Kaj,Nie, Yi,et al. Predictive screening of ionic liquids for dissolving cellulose and experimental verification[J]. GREEN CHEMISTRY,2016,18(23):6246-6254.
APA Liu, Yan-Rong,Thomsen, Kaj,Nie, Yi,Zhang, Suo-Jiang,&Meyer, Anne S..(2016).Predictive screening of ionic liquids for dissolving cellulose and experimental verification.GREEN CHEMISTRY,18(23),6246-6254.
MLA Liu, Yan-Rong,et al."Predictive screening of ionic liquids for dissolving cellulose and experimental verification".GREEN CHEMISTRY 18.23(2016):6246-6254.
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