Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study

International Journal of Molecular Sciences

Junhe Cui¹  Zechuan Yu¹  Denvid Lau¹ 

[1] Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China;

关键词: chitin;    chitosan;    acetyl group;    fracture energy;    stiffness;    steered molecular dynamics (SMD) simulation;   

DOI  :  10.3390/ijms17010061

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2016 by the authors; licensee MDPI, Basel, Switzerland.