Effect of acetyl group on mechanical properties of chitin/chitosan nanocrystal : A molecular dynamics study

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Original languageEnglish
Article number61
Journal / PublicationInternational Journal of Molecular Sciences
Volume17
Issue number1
Online published5 Jan 2016
Publication statusPublished - Jan 2016

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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

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