Influence of the dynamic fluctuation of molecular chains on membrane fouling properties: Computational chemistry study

2018 Fiscal Year Final Research Report

• Project/Area Number: 16K06825
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• 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), 准教授 (20552003)
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: 水処理膜 / 膜ファウリング / 分子動力学法 / ベタイン / 溶媒和

Outline of Final Research Achievements

Solvation structures in the vicinity of the monomers/oligomers of polymeric materials and their molecular mobilities were evaluated using molecular dynamics simulations. Robust solvation structures are observed in the vicinity of the anionic groups of the repeat units of sulfobetaine and phosphobetaine. The binding strengths of the solvent molecules around the cationic groups are certainly different depending on the types of betains. We also suggest that the hydration structures are significant in the vicinity of the phosphobetaine repeat units.

Free Research Field

化学工学・計算化学

Academic Significance and Societal Importance of the Research Achievements

世界的な水不足の深刻化を背景に、膜による水処理システムが急速に普及しつつあるが、原水中に含まれる浮遊物質が膜表面に付着する「膜ファウリング」は、当該分野で解決すべき重要課題と認識されている。そこで本研究は、原水に接触する素材表面の動力学現象を計算化学手法によって検証することを試みた。本研究のアプローチを推進すれば、膜素材を構成する分子鎖の挙動変化が膜ファウリング特性に与える影響を分子レベルで検証できる。