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

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN

Ryo Nagumo¹  Akira Miyamoto¹  Ryuji Miura¹  Hiromitsu Takaba³  Nozomu Hatakeyama¹  Ai Suzuki¹  Kazuki Akamatsu² 

[1] New Industry Creation Hatchery Center, Tohoku University;Department of Environmental and Energy Chemistry, Faculty of Engineering, Kogakuin University;Department of Chemical Engineering, Graduate School of Engineering, Tohoku University

关键词: Biocompatibility;    Free Energy Calculation;    Molecular Dynamics;    Nonionic Polymers;    Protein Adsorption;   

DOI  :  10.1252/jcej.12we110

来源: Maruzen Company Ltd

【 摘 要 】

References(11)Cited-By(7)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.

【 授权许可】

Unknown