期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 17, 期 1, 页码 -出版社
MDPI
DOI: 10.3390/ijms17010061
关键词
chitin; chitosan; acetyl group; fracture energy; stiffness; steered molecular dynamics (SMD) simulation
资金
- Croucher Foundation through the Start-up Allowance for Croucher Scholars [9500012]
- Research Grants Council (RGC) in Hong Kong through the Early Career Scheme (ECS) [139113]
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.
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