Molecular Dynamics (MD) Simulation of Zwitterion-Functionalized PMMA with Hydrophilic and Antifouling Surface Characteristics

P Vousoughi and MR Moghbeli and SJ Nikkhah, MACROMOLECULAR RESEARCH, 27, 1200-1209 (2019).

DOI: 10.1007/s13233-019-7163-8

In this study, the effect of surface functionalization of poly (methyl methacrylate) (PMMA) layer using 2-(methacryloyloxy) ethyl dimethyl-(3-sulfopropyl) ammonium hydroxide, a zwitterion comonomer, on PMMA's hydrophilicity and anti-fouling properties was investigated via the utilization of a molecular dynamics (MD) simulation. The modified layers were composed of PMMA chains with 30 repeating units, which were surface functionalized using various amount of zwitterionic comonomers, i.e. 0, 6.66, 9.99 and 16.65 wt%. In this case, the hydrophobicity of the resultant layer was evaluated calculating the contact angle values. Additionally, the calculated contact angles using water and diiodomethane over the PMMA model were compared to experimental values to validate the simulation procedure. To investigate the antifouling property, both the top and bottom models faces were contacted to a given feed composed of a water/hydrocarbon mixed solvent ratio, 60/40 (vol/vol). Likewise, the number density and radial distribution function (RDF) were determined to investigate the change in the solvent molecules repulsion or organic antifouling property of the layer surface, along with increasing the content of the functionalizing groups.

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