Effect of acetyl group on mechanical properties of chitin/chitosan nanocrystal : A molecular dynamics study
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
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Detail(s)
Original language | English |
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Article number | 61 |
Journal / Publication | International Journal of Molecular Sciences |
Volume | 17 |
Issue number | 1 |
Online published | 5 Jan 2016 |
Publication status | Published - Jan 2016 |
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DOI | DOI |
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Attachment(s) | Documents
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Link to Scopus | https://www.scopus.com/record/display.uri?eid=2-s2.0-84954434365&origin=recordpage |
Permanent Link | https://scholars.cityu.edu.hk/en/publications/publication(3a1c37d0-ae21-4b5c-8e3f-4e03354456d5).html |
Abstract
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. © 2016 by the authors; licensee MDPI, Basel, Switzerland.
Research Area(s)
- Acetyl group, Chitin, Chitosan, Fracture energy, Steered molecular dynamics (SMD) simulation, Stiffness
Citation Format(s)
Effect of acetyl group on mechanical properties of chitin/chitosan nanocrystal: A molecular dynamics study. / Cui, Junhe; Yu, Zechuan; Lau, Denvid.
In: International Journal of Molecular Sciences, Vol. 17, No. 1, 61, 01.2016.
In: International Journal of Molecular Sciences, Vol. 17, No. 1, 61, 01.2016.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
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