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 | |
刊名 | GREEN CHEMISTRY
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2016 | |
卷号 | 18期号:23页码:6246-6254 |
ISSN号 | 1463-9262 |
英文摘要 | 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. |
WOS标题词 | Science & Technology ; Physical Sciences |
类目[WOS] | Chemistry, Multidisciplinary |
研究领域[WOS] | Chemistry |
关键词[WOS] | COSMO-RS ; MOLECULAR-DYNAMICS ; DISSOLUTION ; SOLUBILITY ; COEFFICIENTS ; COSOLVENT ; MIXTURES ; SOLVENTS ; CHLORIDE ; LIGNIN |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000389230300010 |
内容类型 | 期刊论文 |
源URL | [http://ir.ipe.ac.cn/handle/122111/21832] ![]() |
专题 | 过程工程研究所_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 |
推荐引用方式 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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