Faculty of Home Economics, Kobe Women's University, 2-1 Aoyama, Higashisuma Suma-ku, Kobe 654-8585, Japan.
Carbohydr Res. 2011 May 1;346(6):807-14. doi: 10.1016/j.carres.2011.01.037.
We previously proposed a mechanism for the structural formation of cellulose from its solution using a molecular dynamics (MD) simulation and suggested that the initial structure from its solution plays a critical role in determining its final structure. Structural changes in the van der Waals-associated cellulose molecular sheet as the initial structure were examined by MD simulation; the molecular sheet was found to be disordered due to maltohexaoses as an amylose model in terms of the hydrogen bonding system of cellulose. The structure and properties of cellulose/amylose blends prepared from an aqueous NaOH solution were examined experimentally by wide-angle X-ray diffraction and dynamic viscoelasticity measurements. The crystallinity of cellulose in the cellulose/amylose blend films was lower than that of cellulose film. The diffraction peaks of the cellulose/amylose blends were slightly shifted; specifically, (1 1 0) was shifted to a higher angle, and (1 1 0) and (0 2 0) were shifted to lower angles. These experimental results probably resulted from the disordered molecular sheet, as revealed by MD simulations.
我们之前提出了一个使用分子动力学（MD）模拟从溶液中形成纤维素结构的机制，并提出溶液中初始结构在确定最终结构方面起着关键作用。通过 MD 模拟研究了范德华相关纤维素分子片作为初始结构的结构变化；由于麦芽糖六糖作为纤维素氢键系统的支链淀粉模型，分子片被发现由于无序。通过广角 X 射线衍射和动态粘弹性测量实验研究了从水性 NaOH 溶液中制备的纤维素/支链淀粉共混物的结构和性能。纤维素/支链淀粉共混物薄膜中纤维素的结晶度低于纤维素薄膜。纤维素/支链淀粉共混物的衍射峰略有偏移；具体而言，（110）向更高的角度偏移，而（110）和（020）向更低的角度偏移。这些实验结果可能是由于 MD 模拟揭示的无序分子片所致。
