Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study
Chitin fiber is the load-bearing component in natural chitin-based materials. In these materials, chitin is always partially deacetylated to different levels, leading to diverse material properties. In order to understand how the acetyl group enhances the fracture resistance capability of chitin fib...
| Main Authors: | , , |
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| Format: | Article |
| Language: | en_US |
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MDPI AG
2016
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| Online Access: | http://hdl.handle.net/1721.1/101674 |
| _version_ | 1826195959235739648 |
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| author | Cui, Junhe Yu, Zechuan Lau, Denvid |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Cui, Junhe Yu, Zechuan Lau, Denvid |
| author_sort | Cui, Junhe |
| collection | MIT |
| description | Chitin fiber is the load-bearing component in natural chitin-based materials. In these materials, chitin is always partially deacetylated to different levels, leading to diverse material properties. In order to understand how the acetyl group enhances the fracture resistance capability of chitin fiber, we constructed atomistic models of chitin with varied acetylation degree and analyzed the hydrogen bonding pattern, fracture, and stress-strain behavior of these models. We notice that the acetyl group can contribute to the formation of hydrogen bonds that can stabilize the crystalline structure. In addition, it is found that the specimen with a higher acetylation degree presents a greater resistance against fracture. This study describes the role of the functional group, acetyl groups, in crystalline chitin. Such information could provide preliminary understanding of nanomaterials when similar functional groups are encountered. |
| first_indexed | 2024-09-23T10:18:33Z |
| format | Article |
| id | mit-1721.1/101674 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:18:33Z |
| publishDate | 2016 |
| publisher | MDPI AG |
| record_format | dspace |
| spelling | mit-1721.1/1016742022-09-26T17:09:27Z Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study Cui, Junhe Yu, Zechuan Lau, Denvid Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Lau, Denvid Chitin fiber is the load-bearing component in natural chitin-based materials. In these materials, chitin is always partially deacetylated to different levels, leading to diverse material properties. In order to understand how the acetyl group enhances the fracture resistance capability of chitin fiber, we constructed atomistic models of chitin with varied acetylation degree and analyzed the hydrogen bonding pattern, fracture, and stress-strain behavior of these models. We notice that the acetyl group can contribute to the formation of hydrogen bonds that can stabilize the crystalline structure. In addition, it is found that the specimen with a higher acetylation degree presents a greater resistance against fracture. This study describes the role of the functional group, acetyl groups, in crystalline chitin. Such information could provide preliminary understanding of nanomaterials when similar functional groups are encountered. Croucher Foundation (Start-up Allowance for Croucher Scholars Grant 9500012) Research Grants Council (Hong Kong, China) (Early Career Scheme Grant 139113) 2016-03-11T03:25:38Z 2016-03-11T03:25:38Z 2016-01 2015-12 Article http://purl.org/eprint/type/JournalArticle 1422-0067 http://hdl.handle.net/1721.1/101674 Cui, Junhe, Zechuan Yu, and Denvid Lau. “Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study.” International Journal of Molecular Sciences 17, no. 1 (January 5, 2016): 61. en_US http://dx.doi.org/10.3390/ijms17010061 International Journal of Molecular Sciences Creative Commons Attribution http://creativecommons.org/licenses/by/4.0/ application/pdf MDPI AG MDPI Publishing |
| spellingShingle | Cui, Junhe Yu, Zechuan Lau, Denvid Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study |
| title | Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study |
| title_full | Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study |
| title_fullStr | Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study |
| title_full_unstemmed | Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study |
| title_short | Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study |
| title_sort | effect of acetyl group on mechanical properties of chitin chitosan nanocrystal a molecular dynamics study |
| url | http://hdl.handle.net/1721.1/101674 |
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