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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
Source PublicationGREEN CHEMISTRY
ISSN1463-9262
Volume18Issue:23Pages:6246-6254
Abstract

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.

SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c6gc01827k
Indexed BySCI
Language英语
WOS KeywordCOSMO-RS ; MOLECULAR-DYNAMICS ; DISSOLUTION ; SOLUBILITY ; COEFFICIENTS ; COSOLVENT ; MIXTURES ; SOLVENTS ; CHLORIDE ; LIGNIN
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationDepartment 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 IDWOS:000389230300010
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21832
Collection多相复杂系统国家重点实验室
Affiliation1.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
Recommended Citation
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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