Investigation of the swelling and dissolution mechanism of cellulose with differect crystal structures using molecular dynamics simulation

2016 Fiscal Year Final Research Report

• Project/Area Number: 26450226
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Wood science
• Research Institution: Yokohama National University
• Principal Investigator: ueda kazuyoshi 横浜国立大学, 大学院工学研究院, 教授 (40223458)
• Co-Investigator(Renkei-kenkyūsha): SAKA Shiro 京都大学, エネルギー科学研究科, 教授 (50205697)
• Research Collaborator: Brady John コーネル大学, 食品学科, 教授
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 分子動力学シミュレーション / 量子化学計算 / セルロース結晶 / 分子間相互作用

Outline of Final Research Achievements

Cellulose is a renewable resource that has a potential to be used as an energy source. However, the availability is limited because of the high stability of the cellulose crystal structures. In this study, we performed molecular dynamics simulation with four typical crystal polymorphs of cellulose ( Iβ, II, IIII and IVI ) and obtained the fundamental information for the control of the cellulose swelling and hydrolysis. The order of the stability of the four crystals under high temperature and pressure conditions was different and the dissociation mechanisms of them were analyzed based on the interactions between chains in the crystal.

Free Research Field

高分子計算機化学