Molecular simulations and understanding of antifouling zwitterionic polymer brushes

Liu, Yonglan; Zhang, Dong; Ren, Baiping; Gong, Xiong; Xu, Likun; Feng, Zhang‐Qi; Chang, Yung; He, Yi; Zheng, Jie

doi:10.1039/d0tb00520g

Cited by 102 publications

(81 citation statements)

References 72 publications

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“…Basically, hydration is recognized to be critically important to assess the underwater oleophobicity of SB‐SAMs. Some studies have reported the application of RDF to analyze the distributions between important groups of SAMs 49‐51 . So in this section, the radial distribution functions (RDFs), coordination number ( N ) and residence time ( τ ) of water molecules around SB‐SAMs are analyzed to evaluate their hydration change with different CSLs.…”

Section: Resultsmentioning

confidence: 99%

Molecular simulations on the hydration and underwater oleophobicity of zwitterionic self‐assembled monolayers

et al. 2020

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Zwitterionic materials have attracted increasing attentions in the underwater super‐oleophobic applications for its strong hydration via electrostatic interactions. Herein, molecular dynamics simulations were used to investigate the hydration and underwater oleophobicity of sulfobetaine‐terminated self‐assembled monolayers (SB‐SAMs) with different carbon spacer lengths (CSL) between oppositely charged groups of SB molecules. Simulation results show that the hydration of SB‐SAMs is positively dependent on CSL; the underwater oleophobicity is strengthened and then weakened with the increase of CSL, reaching optimal performance when CSL = 3; adhesion force of oil droplet on SB‐SAMs is inversely correlated with their contact angles, reaching the minimum value when CSL = 3. Moreover, the addition of NaCl can weaken the self‐association of SB molecules resulted from interactions between cationic and anionic groups, which promotes hydration and enhances underwater oleophobicity of SB‐SAMs. These results will benefit for the design of novel zwitterion‐based materials for anti‐fouling and oil–water separation applications.

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Section: Resultsmentioning

confidence: 99%

Molecular simulations on the hydration and underwater oleophobicity of zwitterionic self‐assembled monolayers

et al. 2020

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“…This latter point seems to constitute the difference between zwitterionic-and ethylene glycol-based coatings [3,7]. Recent computational studies have confirmed the stronger interaction of zwitterionic polymers with water and consequently better antifouling properties [56]. A secondary outcome with a different interfacial water structure between coating classes includes higher resistance of zwitterionic surfaces towards increasing salt concentrations [3,7,22,23].…”

Section: Discussionmentioning

confidence: 99%

A Bacteria and Cell Repellent Zwitterionic Polymer Coating on Titanium Base Substrates towards Smart Implant Devices

et al. 2021

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Biofouling and biofilm formation on implant surfaces are serious issues that more than often lead to inflammatory reactions and the necessity of lengthy post-operation treatments or the removal of the implant, thus entailing a protracted healing process. This issue may be tackled with a biocompatible polymeric coating that at the same time prevents biofouling. In this work, oxygen plasma-activated silanized titanium substrates are coated with poly(sulfobetaine methacrylate), a zwitterionic antibiofouling polymer, using photopolymerization. The characterization of polymer films includes FT-IR, AFM, and adhesion strength measurements, where adhesion strength is analyzed using a cylindrical flat punch indenter and water contact angle (WCA) measurements. Both cytotoxicity analysis with primary human fibroblasts and fluorescence microscopy with fibroblasts and plaque bacteria are also performed is this work, with each procedure including seeding on coated and control surfaces. The film morphology obtained by the AFM shows a fine structure akin to nanoropes. The coatings can resist ultrasonic and sterilization treatments. The adhesion strength properties substantially increase when the films are soaked in 0.51 M of NaCl prior to testing when compared to deionized water. The coatings are superhydrophilic with a WCA of 10° that increases to 15° after dry aging. The viability of fibroblasts in the presence of coated substrates is comparable to that of bare titanium. When in direct contact with fibroblasts or bacteria, marginal adhesion for both species occurs on coating imperfections. Because photopolymerization can easily be adapted to surface patterning, smart devices that promote both osseointegration (in non-coated areas) and prevent cell overgrowth and biofilm formation (in coated areas) demonstrate practical potential.

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“…On the other hand, they carried out application research on this basis to design and synthesize new antifouling materials. Zheng and coworkers [ 15 , 16 , 17 ] investigated the antifouling properties of zwitterionic polymer brushes, polyacrylamide, and hydroxyalkyl acrylamides using combined molecular dynamics and steered molecular dynamics, believing that the carbon space and anionic groups have distinct effects on their antifouling performance. The state key laboratory of marine corrosion and protection in China has also synthesized a series of antifouling coatings by grafting zwitterionic sulfobetaine methacrylate (T4-SB) or anionic sulfonate methacrylate (T4-SP), which have the property of inhibiting adsorption of proteins on the surface of polysiloxane material (T4).…”

Section: Introductionmentioning

confidence: 99%

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

Zhang

Zheng²,

Yuan

2022

Molecules

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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.

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Molecular simulations and understanding of antifouling zwitterionic polymer brushes

Abstract: Zwitterionic materials demonstrate the strong surface hydration to empower their antifouling property.

Cited by 102 publications

References 72 publications

Molecular simulations on the hydration and underwater oleophobicity of zwitterionic self‐assembled monolayers

Molecular simulations on the hydration and underwater oleophobicity of zwitterionic self‐assembled monolayers

A Bacteria and Cell Repellent Zwitterionic Polymer Coating on Titanium Base Substrates towards Smart Implant Devices

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

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