A Theoretical Design of Surface Modifiers for Suppression of Membrane Fouling: Potential of Poly(2-methoxyethylacrylate)

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  • Nagumo Ryo
    New Industry Creation Hatchery Center, Tohoku University
  • Akamatsu Kazuki
    Department of Environmental and Energy Chemistry, Faculty of Engineering, Kogakuin University
  • Miura Ryuji
    New Industry Creation Hatchery Center, Tohoku University
  • Suzuki Ai
    New Industry Creation Hatchery Center, Tohoku University
  • Hatakeyama Nozomu
    New Industry Creation Hatchery Center, Tohoku University
  • Takaba Hiromitsu
    Department of Chemical Engineering, Graduate School of Engineering, Tohoku University
  • Miyamoto Akira
    New Industry Creation Hatchery Center, Tohoku University

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Abstract

Membrane fouling phenomena, which can be certainly promoted by the adsorption of biomolecules such as proteins and polysaccharides, have been one of the major challenges in membrane separation. Surface modification has recently become a promising approach to suppressing such fouling. In this study, to conduct a computational design of an optimal surface modifier, a simple strategy has been applied, where the local affinities between an amino acid residue and a repeating unit of a candidate material are evaluated, by calculating free energy profiles for a residue approaching a repeating unit in explicit water molecules from a molecular dynamics simulation. We show that the predicted profiles for a 2-methoxyethylacrylate monomer have almost no energetically stable points. On the other hand, the profile for a conventional isophthalamide shows an energetically remarkable minimum. These results show the possibility for drastically simplifying the screening procedures of an optimal surface modifier.

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