Molecular design of membrane materials for water treatment by the theoretical evaluation of anti-fouling properties and the microscopic analysis of hydration structures

2015 Fiscal Year Final Research Report

• Project/Area Number: 26820338
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Properties in chemical engineering process/Transfer operation/Unit operation
• Research Institution: Nagoya Institute of Technology
• Principal Investigator: NAGUMO Ryo 名古屋工業大学, 工学(系)研究科(研究院), 助教 (20552003)
• Project Period (FY): 2014-04-01 – 2016-03-31
• Keywords: 動径分布関数 / ファウリング / 分子動力学法 / ポリマー鎖 / 水処理膜

Outline of Final Research Achievements

Hydrations and associations in the vicinity of varied types of polymeric membrane materials were evaluated using molecular dynamics simulations. Robust hydration structures were observed around the ketone groups of poly(methyl methacrylate), while the associations between these groups were not identified. In contrast, remarkable associations were observed between the hydroxyl groups of ethylene vinyl alcohol, whereas there were no clear hydration shells around the groups. These results suggest that the hydrations and the associations in the vicinity of molecular chains are significantly different, depending on varied types of polymers.

Free Research Field

化学工学・物理化学