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Molecular Dynamics Simulations of Deformation of Glucose in the Amorphous State

机译:非晶态葡萄糖变形的分子动力学模拟

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In recent years, wood plastic composites (WPC) have attracted considerable interest because of characteristics like low density and light weight, high specific strength and modulus. As an essential component of various natural composites such as wood, cellulose is one of the most popular and the most used polysaccharide by industry in either its native or regenerated forms. However, a fundamental understanding of the cellulose properties and its role in composite property enhancement is not currently available. The cellulose mechanical and physical properties strongly depend on the ratio between crystalline and amorphous phases. Glucose is used as a precursor for the synthesis of several important substances. In contrast to the huge efforts to characterize crystal structures of cellulose, the amorphous phase suffers from lack of structural studies [1, 2]. The research on the molecular deformation modeling and simulation of glucose in the amorphous state will result in fundamental understanding on the behavior of glucose structure in wood cellulose on the property enhancement of cellulosic based composites.
机译:近年来,木质塑料复合材料(WPC)由于低密度和重量轻,高比强度和模量等特征,吸引了相当大的兴趣。作为各种天然复合材料如木材,纤维素是其天然或再生形式的工业最受欢迎和最常用的多糖之一。然而,目前不可用对纤维素特性及其在复合性质增强中的作用的基本理解。纤维素机械和物理性质强烈取决于结晶和无定形相之间的比例。葡萄糖用作合成几种重要物质的前体。与巨大努力表征纤维素晶体结构的巨大努力,非晶相缺乏结构研究[1,2]。非晶态中葡萄糖的分子变形建模和模拟研究将对木纤维素葡萄糖结构行为的基本理解基于纤维素基复合材料的性能增强。

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