Molecular Dynamics Simulations of Deformation of Glucose in the Amorphous State

摘要

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.