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<sub>2</sub>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...
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MDPI AG
2021
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oai:doaj.org-article:8e7bb49ae7a54716a2f6b7736f756fe32021-11-25T18:32:45ZPermeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations10.3390/nano111131412079-4991https://doaj.org/article/8e7bb49ae7a54716a2f6b7736f756fe32021-11-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/3141https://doaj.org/toc/2079-4991Molecular dynamics simulations were used to investigate the solubility and permeability of H<sub>2</sub>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<sub>2</sub>O. In contrast, the diffusion coefficient of H<sub>2</sub>O in Z16 is lower than that of Z2 because H<sub>2</sub>O molecules are more constrained in the former due to strong ZMA/H<sub>2</sub>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<sub>2</sub>O regions to leach SPC owing to the higher permeation of H2O into the SPC. These results reveal that H<sub>2</sub>O permeability can be controlled by adjusting the ZMA content, which provides insight into antifouling performance.Sung Hyun KwonInwon LeeHyun ParkSeung Geol LeeMDPI AGarticlemolecular dynamicsself-polishing copolymerantifouling agentzinc methacrylateH<sub>2</sub>O permeabilityChemistryQD1-999ENNanomaterials, Vol 11, Iss 3141, p 3141 (2021) |
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DOAJ |
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DOAJ |
| language |
EN |
| topic |
molecular dynamics self-polishing copolymer antifouling agent zinc methacrylate H<sub>2</sub>O permeability Chemistry QD1-999 |
| spellingShingle |
molecular dynamics self-polishing copolymer antifouling agent zinc methacrylate H<sub>2</sub>O permeability Chemistry QD1-999 Sung Hyun Kwon Inwon Lee Hyun Park Seung Geol Lee Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations |
| description |
Molecular dynamics simulations were used to investigate the solubility and permeability of H<sub>2</sub>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<sub>2</sub>O. In contrast, the diffusion coefficient of H<sub>2</sub>O in Z16 is lower than that of Z2 because H<sub>2</sub>O molecules are more constrained in the former due to strong ZMA/H<sub>2</sub>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<sub>2</sub>O regions to leach SPC owing to the higher permeation of H2O into the SPC. These results reveal that H<sub>2</sub>O permeability can be controlled by adjusting the ZMA content, which provides insight into antifouling performance. |
| format |
article |
| author |
Sung Hyun Kwon Inwon Lee Hyun Park Seung Geol Lee |
| author_facet |
Sung Hyun Kwon Inwon Lee Hyun Park Seung Geol Lee |
| author_sort |
Sung Hyun Kwon |
| title |
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_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_sort |
permeability of a zinc-methacrylate-based self-polishing copolymer for use in antifouling coating materials by molecular dynamics simulations |
| publisher |
MDPI AG |
| publishDate |
2021 |
| url |
https://doaj.org/article/8e7bb49ae7a54716a2f6b7736f756fe3 |
| work_keys_str_mv |
AT sunghyunkwon permeabilityofazincmethacrylatebasedselfpolishingcopolymerforuseinantifoulingcoatingmaterialsbymoleculardynamicssimulations AT inwonlee permeabilityofazincmethacrylatebasedselfpolishingcopolymerforuseinantifoulingcoatingmaterialsbymoleculardynamicssimulations AT hyunpark permeabilityofazincmethacrylatebasedselfpolishingcopolymerforuseinantifoulingcoatingmaterialsbymoleculardynamicssimulations AT seunggeollee permeabilityofazincmethacrylatebasedselfpolishingcopolymerforuseinantifoulingcoatingmaterialsbymoleculardynamicssimulations |
| _version_ |
1718411030890020864 |