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 Publication | GREEN CHEMISTRY
![]() |
ISSN | 1463-9262 |
Volume | 18Issue: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. |
Subtype | Article |
WOS Headings | Science & Technology ; Physical Sciences |
DOI | 10.1039/c6gc01827k |
Indexed By | SCI |
Language | 英语 |
WOS Keyword | COSMO-RS ; MOLECULAR-DYNAMICS ; DISSOLUTION ; SOLUBILITY ; COEFFICIENTS ; COSOLVENT ; MIXTURES ; SOLVENTS ; CHLORIDE ; LIGNIN |
WOS Research Area | Chemistry |
WOS Subject | Chemistry, Multidisciplinary |
Funding Organization | 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 ID | WOS:000389230300010 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://ir.ipe.ac.cn/handle/122111/21832 |
Collection | 多相复杂系统国家重点实验室 |
Affiliation | 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 |
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. |
Files in This Item: | ||||||
File Name/Size | DocType | Version | Access | License | ||
Predictive screening(3992KB) | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment