Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations.

Sung Hyun Kwon,Seung Geol Lee,Hyun Park,Inwon Lee

doi:10.3390/nano11113141

Abstract

Molecular dynamics simulations were used to investigate the solubility and permeability of H2O in a self-polishing copolymer (SPC) with two zinc methacrylate (ZMA) contents (Z2: 2 mol% ZMA; Z16: 16 mol% ZMA) and ethyl acrylate, methyl methacrylate, 2-methoxyethyl acrylate, and butyl acrylate as antifouling agents. Water was found to be more soluble in hydrated Z16 than Z2 because ZMA interacts strongly with H2O. In contrast, the diffusion coefficient of H2O in Z16 is lower than that of Z2 because H2O molecules are more constrained in the former due to strong ZMA/H2O interactions. Z16 was found to be significantly more permeable than Z2 over time. The SPC hydrated region in Z2 tends to expand toward the SPC region, while the analogous region in Z16 swelled toward both the SPC and H2O regions to leach SPC owing to the higher permeation of H2O into the SPC. These results reveal that H2O permeability can be controlled by adjusting the ZMA content, which provides insight into antifouling performance.

Highlights

Marine biofouling occurs on the surfaces of marine platforms and ships in seawater because seawater contains various types of marine organisms, including seaweed, bacteria, microalgae, and barnacles [1,2]
The solubility and permeability of self-polishing copolymer (SPC) were investigated as functions of zinc methacrylate (ZMA) content using molecular dynamics (MD) simulations
SPC slab structures with H2 O on Fe(100) surfaces were constructed to analyse the permeability of H2 O into SPC by calculating the solubility and density distribution of H2 O

Summary

Introduction

Marine biofouling occurs on the surfaces of marine platforms and ships in seawater because seawater contains various types of marine organisms, including seaweed, bacteria, microalgae, and barnacles [1,2]. We determined the diffusion coefficient and permeability of water molecules at two ZMA contents and compared the permeability and leaching behaviour of the SPC because the ZMA content affects the erosion rate by preventing the unwanted accumulation of marine organisms [12]. For this purpose, two ZMA contents (2 and 16 mol%) were constructed with hydrophobic monomer compositions, such as ethyl acrylate (EA), methyl methacrylate (MMA), 2-methoxyethyl acrylate (2-MTA), and butyl acrylate (n-BMA) in the SPC. The morphologies of SPC in water were captured to investigate the swelling and leaching features of hydrated SPC as the ZMA content was changed at the molecular level

Model Preparation

MD Simulations

SPC Density Analysis

H2 O Solubility in SPC

H2 O Permeability into SPC

Conclusions