Molecular Dynamics Study on Properties of Hydration Layers above Polymer Antifouling Membranes

Zwitterionic polymers as crucial antifouling materials exhibit excellent antifouling performance due to their strong hydration ability. The structure−property relationship at the molecular level still remains to be elucidated. In this work, the surface hydration ability of three antifouling polymer...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-05, Vol.27 (10), p.3074
Main Authors: Zhang, Heng, Zheng, Jiyong, Lin, Cunguo, Yuan, Shiling
Format: Article
Language:English
Subjects:
Adsorption
Algorithms
antifouling polymer
Antifouling substances
Biofouling - prevention & control
Design optimization
Diffusion coefficient
Dipoles
Electrostatic properties
Equilibrium
Hydration
Marine corrosion
Membranes
Methacrylates
Molecular dynamics
Molecular Dynamics Simulation
Molecular structure
Nanoparticles
Organisms
Plankton
Poly(2-(dimethylamino)ethyl methacrylate)
Polymers
Polymers - chemistry
Polysiloxanes
Protective coatings
Proteins
Simulation
Sulfur trioxide
surface hydration
Surface structure
zwitterionic
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Summary:Zwitterionic polymers as crucial antifouling materials exhibit excellent antifouling performance due to their strong hydration ability. The structure−property relationship at the molecular level still remains to be elucidated. In this work, the surface hydration ability of three antifouling polymer membranes grafting on polysiloxane membranes Poly(sulfobetaine methacrylate) (T4-SB), poly(3-(methacryloyloxy)propane-1-sulfonate) (T4-SP), and poly(2-(dimethylamino)ethyl methacrylate) (T4-DM) was investigated. An orderly packed, and tightly bound surface hydration layer above T4-SP and T4-SB antifouling membranes was found by means of analyzing the dipole orientation distribution, diffusion coefficient, and average residence time. To further understand the surface hydration ability of three antifouling membranes, the surface structure, density profile, roughness, and area percentage of hydrophilic surface combining electrostatic potential, RDFs, SDFs, and noncovalent interactions of three polymers’ monomers were studied. It was concluded that the broadest distribution of electrostatic potential on the surface and the nature of anionic SO3- groups led to the following antifouling order of T4-SB > T4-SP > T4-DM. We hope that this work will gain some insight for the rational design and optimization of ecofriendly antifouling materials.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27103074