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標題: | 以分子動力模擬探討去乙醯度與pH對乙二醇幾丁聚醣水膠的結構特性之影響 Effect of pH and degree of deacetylation on molecular structures and properties of glycol chitosan hydrogel: a molecular dynamics study |
作者: | Shun-Chieh Hsu 許舜傑 |
指導教授: | 徐善慧(Shan-hui Hsu) |
共同指導教授: | 張書瑋(Shu-Wei Chang) |
關鍵字: | 分子動力模擬,水膠,pH,質子化,乙二醇幾丁聚醣, Molecular dynamics,hydrogel,pH,protonation,glycol chitosan, |
出版年 : | 2019 |
學位: | 碩士 |
摘要: | 幾丁聚醣為幾丁質去乙醯後的一種天然陽離子線性多醣高分子。而乙二醇幾丁聚醣作為幾丁聚醣的衍生物,由於其優良的生物相容性以及獨特的生物特性,其已經被廣泛的應用在生物工程中有關於生醫材料以及水膠方面的應用,其中智能水膠被認為在傷口癒合以及組織再生方面是有前景的生醫材料。但是,儘管已經有諸多方面的應用,乙二醇幾丁聚醣水膠中的網絡結構特性及作用依然不清楚。
因此本研究建立了不同pH條件下的乙二醇幾丁聚醣水膠的模型,透過分子動力模擬,探討了不同質子化程度下的乙二醇幾丁聚醣網絡的分子鏈彈性、型態以及分布排列等性質,了解乙二醇幾丁聚醣的結構性質隨著pH變化,如何影響水膠的膨潤行為。研究中也建立了不同去乙醯度以及不同pH條件下的乙二醇幾丁聚醣水膠的模型,了解乙二醇幾丁聚醣網絡的結構特性在不同的乙醯度及不同pH條件下的表現差異。 另外,在研究中還在不同pH條件下的乙二醇幾丁聚醣水膠的模型加入交聯劑雙官能基聚乙二醇,了解交聯劑如何影響乙二醇幾丁聚醣在水膠中的結構特性。並透過模擬,初步了解乙二醇幾丁聚醣與雙官能基聚乙二醇之間作用力如何影響自癒合機制的運行。研究結果解釋了pH對乙二醇幾丁聚醣分子結構的影響,並提供了乙二醇幾丁聚醣及其衍生物在生物醫學方面應用上的材料設計基礎知識。 Chitosan is a natural polycationic linear polysaccharide deacetylated from chitin. Glycol chitosan is a derivative of chitosan and has been extensively investigated in the biocompatibility and hydrogel field for many bioengineering applications because of their unique material and biological properties. Smart hydrogels are a promising biomaterial for wound healing and tissue regeneration among them. However, the molecular structure and network of glycol chitosan hydrogels remain unclear. Here, glycol chitosan hydrogel models at different protonation percentages are constructed to understand the interactions between the water molecules and glycol chitosan chains. This study explored the molecular structures and network of glycol chitosan with different pH levels by a molecular dynamics approach. This study investigates the flexibility, conformation, and arrangement of glycol chitosan polymer chains in water solutions at different protonation percentages to understand how the protonation percentages affect the structure property and swelling behavior. Glycol chitosan hydrogel models at different degrees of deacetylation and different protonation percentages are also constructed to understand the effects of degree of deacetylation on the molecular structures of glycol chitosan at different at pH levels. Moreover, we add crosslinkers, telechelic difunctional poly(ethylene glycol), into glycol chitosan hydrogel models at different protonation percentages to understand the effects of crosslinkers on the molecular structures of glycol chitosan in the hydrogel. Through the simulation, we can preliminarily understand how the interactions between glycol chitosan and telechelic difunctional poly(ethylene glycol) affect the self-healing mechanism. The results of this study explain the effects of pH on the molecular structures of glycol chitosan and provide useful information regarding design strategies and facilitate the development of novel smart hydrogels. |
URI: | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/8060 |
DOI: | 10.6342/NTU201902780 |
全文授權: | 同意授權(全球公開) |
顯示於系所單位: | 高分子科學與工程學研究所 |
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