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

Pedram Vousoughi, Mohammad Reza Moghbeli, Sousa Javan Nikkhah

Research output: Contribution to journalArticlepeer-review

Abstract

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 antifouling 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.[Figure not available: see fulltext.].

Original languageEnglish
Pages (from-to)1200-1209
Number of pages10
JournalMacromolecular Research
Volume27
Issue number12
DOIs
Publication statusPublished - 1 Dec 2019
Externally publishedYes

Keywords

  • antifouling
  • hydrophilic
  • MD simulation
  • PMMA
  • surface modification
  • zwitterion

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