Mechanism and conformation changes for the whole regeneration process of cellulose in pyridinium-based ionic liquids
文献类型：期刊论文
| 作者 | Li, Chengjie2; Fang, Timing2; Zhou, Guohui2; Ge, Mengmeng2; Li, Yao1; Liu, Xiaomin2 |
| 刊名 | Cellulose
 |
| 出版日期 | 2022-07-01 |
| 卷号 | 29期号:10页码:5479-5492 |
| ISSN号 | 9690239 |
| 关键词 | Molecular dynamics - Hydrogen bonds - Organic solvents - Acetone - Dissolution - Ionic liquids |
| DOI | 10.1007/s10570-022-04639-x |
| 英文摘要 | In this work, mechanism and conformation changes of cellulose regenerated from the ionic liquid by anti-solvents (water, ethanol and acetone) were investigated by molecular dynamics simulation. To explore the regeneration mechanism, a cellulose model with seven glucose chains was constructed, both the dissolution and regeneration processes of cellulose in N-butyl pyridinium acetate ([Bpy][OAc]) were simulated. Firstly, compared to the effects of the three anti-solvents on cellulose regeneration, water is the best anti-solvent. The reason is that water has a strong ability to break the hydrogen bonds between cellulose and ionic liquid. Secondly, the methyl hydroxyl group of cellulose will change its conformation during dissolution and regeneration. After the dissolution in ILs, the conformation of cellulose transforms from tg to gt and gg. After the regeneration with anti-solvents, the proportion of the gg conformation increases and gt conformation decreases. The results will provide theoretical basis for optimizing cellulose regeneration process, and help to further explore and expand the application of ionic liquids. Graphical abstract: [Figure not available: see fulltext.] 漏 2022, The Author(s), under exclusive licence to Springer Nature B.V. |
| 学科主题 | Cellulose |
| 项目编号 | We cordially acknowledge the financial support from the National Natural Science Foundation of China (22178187, 22108139, 21908222), Natural Science Foundation of Shandong Province (ZR202102180830), and the Taishan Scholars Program of Shandong Province (tsqn201909091). The authors thank the High-Grade Talents Plan of Qingdao University for financial support and all the other friends in this work for their direct and indirect help to me. The authors would also like to thank the journal editors and the reviewers who raised valuable points that help to improve the quality of the presentation of this article. |
| 出版者 | Springer Science and Business Media B.V. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61232]  |
| 作者单位 | 1.CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Beijing, Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 2.School of Chemistry and Chemical Engineering, Qingdao University, Shandong, Qingdao; 266071, China |
| 推荐引用方式 GB/T 7714 | Li, Chengjie,Fang, Timing,Zhou, Guohui,et al. Mechanism and conformation changes for the whole regeneration process of cellulose in pyridinium-based ionic liquids[J]. Cellulose,2022,29(10):5479-5492. |
| APA | Li, Chengjie,Fang, Timing,Zhou, Guohui,Ge, Mengmeng,Li, Yao,&Liu, Xiaomin.(2022).Mechanism and conformation changes for the whole regeneration process of cellulose in pyridinium-based ionic liquids.Cellulose,29(10),5479-5492. |
| MLA | Li, Chengjie,et al."Mechanism and conformation changes for the whole regeneration process of cellulose in pyridinium-based ionic liquids".Cellulose 29.10(2022):5479-5492. |
入库方式： OAI收割
来源：过程工程研究所
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