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Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations
Molecular dynamics simulations were used to investigate the solubility and permeability of H(2)O 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 an...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8621542/ https://www.ncbi.nlm.nih.gov/pubmed/34835904 http://dx.doi.org/10.3390/nano11113141 |
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author | Kwon, Sung Hyun Lee, Inwon Park, Hyun Lee, Seung Geol |
author_facet | Kwon, Sung Hyun Lee, Inwon Park, Hyun Lee, Seung Geol |
author_sort | Kwon, Sung Hyun |
collection | PubMed |
description | Molecular dynamics simulations were used to investigate the solubility and permeability of H(2)O 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 H(2)O. In contrast, the diffusion coefficient of H(2)O in Z16 is lower than that of Z2 because H(2)O molecules are more constrained in the former due to strong ZMA/H(2)O 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 H(2)O regions to leach SPC owing to the higher permeation of H2O into the SPC. These results reveal that H(2)O permeability can be controlled by adjusting the ZMA content, which provides insight into antifouling performance. |
format | Online Article Text |
id | pubmed-8621542 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-86215422021-11-27 Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations Kwon, Sung Hyun Lee, Inwon Park, Hyun Lee, Seung Geol Nanomaterials (Basel) Article Molecular dynamics simulations were used to investigate the solubility and permeability of H(2)O 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 H(2)O. In contrast, the diffusion coefficient of H(2)O in Z16 is lower than that of Z2 because H(2)O molecules are more constrained in the former due to strong ZMA/H(2)O 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 H(2)O regions to leach SPC owing to the higher permeation of H2O into the SPC. These results reveal that H(2)O permeability can be controlled by adjusting the ZMA content, which provides insight into antifouling performance. MDPI 2021-11-21 /pmc/articles/PMC8621542/ /pubmed/34835904 http://dx.doi.org/10.3390/nano11113141 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Kwon, Sung Hyun Lee, Inwon Park, Hyun Lee, Seung Geol Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations |
title | Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations |
title_full | Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations |
title_fullStr | Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations |
title_full_unstemmed | Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations |
title_short | Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations |
title_sort | permeability of a zinc-methacrylate-based self-polishing copolymer for use in antifouling coating materials by molecular dynamics simulations |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8621542/ https://www.ncbi.nlm.nih.gov/pubmed/34835904 http://dx.doi.org/10.3390/nano11113141 |
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