Theoretical study of cellulose II nanocrystals with different exposed facets
Abstract Derived from the most abundant natural polymer, cellulose nanocrystal materials have attracted attention in recent decades due to their chemical and mechanical properties. However, still unclear is the influence of different exposed facets of the cellulose nanocrystals on the physicochemica...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2021-11-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-01438-5 |
| _version_ | 1797864602028998656 |
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| author | Can Leng Kenli Li Zean Tian Yubing Si Huang Huang Junfeng Li Jie Liu Wei-Qing Huang Keqin Li |
| author_facet | Can Leng Kenli Li Zean Tian Yubing Si Huang Huang Junfeng Li Jie Liu Wei-Qing Huang Keqin Li |
| author_sort | Can Leng |
| collection | DOAJ |
| description | Abstract Derived from the most abundant natural polymer, cellulose nanocrystal materials have attracted attention in recent decades due to their chemical and mechanical properties. However, still unclear is the influence of different exposed facets of the cellulose nanocrystals on the physicochemical properties. Herein, we first designed cellulose II nanocrystals with different exposed facets, the hydroxymethyl conformations distribution, hydrogen bond (HB) analysis, as well as the relative structural stability of these models (including crystal facets {A, B, O} and Type-A models vary in size) are theoretically investigated. The results reveal that the HB network of terminal anhydroglucose depends on the adjacent chain’s contact sites in nanocrystals exposed with different facets. Compared to nanocrystals exposed with inclined facet, these exposed with flat facet tend to be the most stable. Therefore, the strategy of tuning exposed crystal facets will guide the design of novel cellulose nanocrystals with various physicochemical properties. |
| first_indexed | 2024-04-09T22:54:32Z |
| format | Article |
| id | doaj.art-0616859b6ce349de84fc38cffd29d6b2 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-09T22:54:32Z |
| publishDate | 2021-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-0616859b6ce349de84fc38cffd29d6b22023-03-22T11:19:04ZengNature PortfolioScientific Reports2045-23222021-11-0111111110.1038/s41598-021-01438-5Theoretical study of cellulose II nanocrystals with different exposed facetsCan Leng0Kenli Li1Zean Tian2Yubing Si3Huang Huang4Junfeng Li5Jie Liu6Wei-Qing Huang7Keqin Li8Science and Technology on Parallel and Distributed Processing Laboratory, National University of Defense TechnologyNational Supercomputer Center in ChangshaCollege of Computer Science and Electronic Engineering, Hunan UniversityCollege of Chemistry, Zhengzhou UniversityNational Supercomputer Center in ChangshaCollege of Chemistry and Chemical Engineering, and Henan Key Laboratory of Function-Oriented Porous Materials, Luoyang Normal UniversityScience and Technology on Parallel and Distributed Processing Laboratory, National University of Defense TechnologyDepartment of Applied Physics, School of Physics and Electronics, Hunan UniversityCollege of Computer Science and Electronic Engineering, Hunan UniversityAbstract Derived from the most abundant natural polymer, cellulose nanocrystal materials have attracted attention in recent decades due to their chemical and mechanical properties. However, still unclear is the influence of different exposed facets of the cellulose nanocrystals on the physicochemical properties. Herein, we first designed cellulose II nanocrystals with different exposed facets, the hydroxymethyl conformations distribution, hydrogen bond (HB) analysis, as well as the relative structural stability of these models (including crystal facets {A, B, O} and Type-A models vary in size) are theoretically investigated. The results reveal that the HB network of terminal anhydroglucose depends on the adjacent chain’s contact sites in nanocrystals exposed with different facets. Compared to nanocrystals exposed with inclined facet, these exposed with flat facet tend to be the most stable. Therefore, the strategy of tuning exposed crystal facets will guide the design of novel cellulose nanocrystals with various physicochemical properties.https://doi.org/10.1038/s41598-021-01438-5 |
| spellingShingle | Can Leng Kenli Li Zean Tian Yubing Si Huang Huang Junfeng Li Jie Liu Wei-Qing Huang Keqin Li Theoretical study of cellulose II nanocrystals with different exposed facets Scientific Reports |
| title | Theoretical study of cellulose II nanocrystals with different exposed facets |
| title_full | Theoretical study of cellulose II nanocrystals with different exposed facets |
| title_fullStr | Theoretical study of cellulose II nanocrystals with different exposed facets |
| title_full_unstemmed | Theoretical study of cellulose II nanocrystals with different exposed facets |
| title_short | Theoretical study of cellulose II nanocrystals with different exposed facets |
| title_sort | theoretical study of cellulose ii nanocrystals with different exposed facets |
| url | https://doi.org/10.1038/s41598-021-01438-5 |
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