Molecular modeling of the fouling behavior by using thermodynamic criteria for the design of membrane materials for water treatment

2021 Fiscal Year Final Research Report

• Project/Area Number: 19K05120
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 27010:Transport phenomena and unit operations-related
• 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): 2019-04-01 – 2022-03-31
• Keywords: 浄水膜 / ファウリング / 分子動力学法 / 動径分布関数 / 第2ビリアル係数

Outline of Final Research Achievements

A simplified approach for predicting the hydrophilicity of the surface of a polymer material was proposed by using molecular dynamics simulations. The fouling behavior of acrylate/methacrylate materials, including poly(2-methoxyethyl acrylate) (PMEA), was evaluated by the simplified approach. The obtained results were in a qualitative agreement with the previous experimental data. The approach was also applied to assess the correlation between the hydrophilicities of the foulants and the antifouling properties of betaine materials. This study suggests the validity of the proposed approach for evaluating the antifouling properties of varied materials.

Free Research Field

化学工学・膜工学、計算化学

Academic Significance and Societal Importance of the Research Achievements

膜を用いた水処理プロセスの研究分野において、透水性能の経時劣化をもたらす膜ファウリングは、喫緊に解決すべき重要課題である。その一方で、膜ファウリングの詳しいメカニズムを理解するには、浄水膜のごく近傍に存在する浮遊物の性質が膜ファウリングに与える影響を調べるアプローチが欠かせない。そこで本研究は、コンピュータシミュレーション技術を活用することで、水分子や浮遊物のミクロな動きを計算機上で再現し、膜ファウリングの制御に向けた新たな示唆を得ることを試みた。