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首页> 外文期刊>International Journal of Molecular Sciences >Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study
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Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics Study

机译：乙酰基对几丁质/壳聚糖纳米晶体力学性能的影响：分子动力学研究

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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.
机译：几丁质纤维是天然几丁质基材料中的承重成分。在这些材料中，几丁质始终会部分脱乙酰至不同水平，从而导致多种材料特性。为了了解乙酰基如何增强几丁质纤维的抗断裂能力，我们构建了具有不同乙酰化度的几丁质原子模型，并分析了这些模型的氢键模式，断裂和应力应变行为。我们注意到，乙酰基可有助于形成氢键，从而可稳定晶体结构。另外，发现具有较高乙酰化度的样品表现出更大的抗断裂性。这项研究描述了功能基团乙酰基在结晶几丁质中的作用。当遇到类似的官能团时，此类信息可以提供对纳米材料的初步了解。

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