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Cellulose Regeneration in Imidazolium-Based Ionic Liquids and Antisolvent Mixtures: A Density Functional Theory Study
[Image: see text] Cellulose can be dissolved in ionic liquids (ILs), and it can be recovered by adding antisolvent such as water or alcohol. In addition, the regenerated cellulose can be used for textiles, degradable membranes, hydrogels/aerogels, etc. However, the regenerated mechanism of cellulose...
Autores principales: | , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9685753/ https://www.ncbi.nlm.nih.gov/pubmed/36440146 http://dx.doi.org/10.1021/acsomega.2c04915 |
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author | Fu, Lanlan Ju, Zhaoyang Yu, Mengting Luo, Huaying Zhang, Cheng Zhang, Ximing Cheng, Haixiang Zheng, Minjia Jin, Lu Ge, Chengsheng |
author_facet | Fu, Lanlan Ju, Zhaoyang Yu, Mengting Luo, Huaying Zhang, Cheng Zhang, Ximing Cheng, Haixiang Zheng, Minjia Jin, Lu Ge, Chengsheng |
author_sort | Fu, Lanlan |
collection | PubMed |
description | [Image: see text] Cellulose can be dissolved in ionic liquids (ILs), and it can be recovered by adding antisolvent such as water or alcohol. In addition, the regenerated cellulose can be used for textiles, degradable membranes, hydrogels/aerogels, etc. However, the regenerated mechanism of cellulose remains ambiguous. In this work, density functional theory (DFT) calculation is reported for the cellulose regeneration from a cellulose/1-n-butyl-3-methylimidazolium acetate (BmimOAc)/water mixture. To investigate the microscopic effects of the antisolvents, we analyzed the structures and H-bonds of BmimOAc-nH(2)O and cellobiose-ILs-nH(2)O (n = 0–6) clusters. It can be found that when n ≥ 5 in the BmimOAc-nH(2)O clusters, the solvent-separated ion pairs (SIPs) play a dominant position in the system. With the increasing numbers of water molecules, the cation–anion interaction can be separated by water to reduce the effects of ILs on cellulose dissolution. Furthermore, the BmimOAc-nH(2)O and cellobiose-ILs (n = 0–6) clusters tend to be a more stable structure with high hydration in an aqueous solution. When the water molecules were added to the system, H-bonds can be formed among H(2)O, the hydroxyl of cellulose, and the oxygen of OAc. Therefore, the interactions between cellulose and ILs will be decreased to promote cellulose regeneration. This work would provide some help to understand the mechanism of cellulose regeneration from the view of theoretical calculation. |
format | Online Article Text |
id | pubmed-9685753 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-96857532022-11-25 Cellulose Regeneration in Imidazolium-Based Ionic Liquids and Antisolvent Mixtures: A Density Functional Theory Study Fu, Lanlan Ju, Zhaoyang Yu, Mengting Luo, Huaying Zhang, Cheng Zhang, Ximing Cheng, Haixiang Zheng, Minjia Jin, Lu Ge, Chengsheng ACS Omega [Image: see text] Cellulose can be dissolved in ionic liquids (ILs), and it can be recovered by adding antisolvent such as water or alcohol. In addition, the regenerated cellulose can be used for textiles, degradable membranes, hydrogels/aerogels, etc. However, the regenerated mechanism of cellulose remains ambiguous. In this work, density functional theory (DFT) calculation is reported for the cellulose regeneration from a cellulose/1-n-butyl-3-methylimidazolium acetate (BmimOAc)/water mixture. To investigate the microscopic effects of the antisolvents, we analyzed the structures and H-bonds of BmimOAc-nH(2)O and cellobiose-ILs-nH(2)O (n = 0–6) clusters. It can be found that when n ≥ 5 in the BmimOAc-nH(2)O clusters, the solvent-separated ion pairs (SIPs) play a dominant position in the system. With the increasing numbers of water molecules, the cation–anion interaction can be separated by water to reduce the effects of ILs on cellulose dissolution. Furthermore, the BmimOAc-nH(2)O and cellobiose-ILs (n = 0–6) clusters tend to be a more stable structure with high hydration in an aqueous solution. When the water molecules were added to the system, H-bonds can be formed among H(2)O, the hydroxyl of cellulose, and the oxygen of OAc. Therefore, the interactions between cellulose and ILs will be decreased to promote cellulose regeneration. This work would provide some help to understand the mechanism of cellulose regeneration from the view of theoretical calculation. American Chemical Society 2022-11-07 /pmc/articles/PMC9685753/ /pubmed/36440146 http://dx.doi.org/10.1021/acsomega.2c04915 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Fu, Lanlan Ju, Zhaoyang Yu, Mengting Luo, Huaying Zhang, Cheng Zhang, Ximing Cheng, Haixiang Zheng, Minjia Jin, Lu Ge, Chengsheng Cellulose Regeneration in Imidazolium-Based Ionic Liquids and Antisolvent Mixtures: A Density Functional Theory Study |
title | Cellulose Regeneration
in Imidazolium-Based Ionic
Liquids and Antisolvent Mixtures: A Density Functional Theory Study |
title_full | Cellulose Regeneration
in Imidazolium-Based Ionic
Liquids and Antisolvent Mixtures: A Density Functional Theory Study |
title_fullStr | Cellulose Regeneration
in Imidazolium-Based Ionic
Liquids and Antisolvent Mixtures: A Density Functional Theory Study |
title_full_unstemmed | Cellulose Regeneration
in Imidazolium-Based Ionic
Liquids and Antisolvent Mixtures: A Density Functional Theory Study |
title_short | Cellulose Regeneration
in Imidazolium-Based Ionic
Liquids and Antisolvent Mixtures: A Density Functional Theory Study |
title_sort | cellulose regeneration
in imidazolium-based ionic
liquids and antisolvent mixtures: a density functional theory study |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9685753/ https://www.ncbi.nlm.nih.gov/pubmed/36440146 http://dx.doi.org/10.1021/acsomega.2c04915 |
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