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Condensed Matter > Soft Condensed Matter
Title: Revealing the hidden dynamics of confined water in acrylate polymers: Insights from hydrogen-bond lifetime analysis
(Submitted on 3 Mar 2023 (v1), last revised 21 Apr 2023 (this version, v3))
Abstract: Polymers contain functional groups that participate in hydrogen bond (H-bond) with water molecules, establishing a robust H-bond network that influences bulk properties. This study utilized molecular dynamics (MD) simulations to examine the H-bonding dynamics of water molecules confined within three poly(meth)acrylates: poly(2-methoxyethyl acrylate) (PMEA), poly(2-hydroxyethyl methacrylate) (PHEMA), and poly(1-methoxymethyl acrylate) (PMC1A). Results showed that H-bonding dynamics significantly slowed as the water content decreased. Additionally, the diffusion of water molecules and its correlation with H-bond breakage were analyzed. Our findings suggest that when the H-bonds between water molecules and the methoxy oxygen of PMEA are disrupted, those water molecules persist in close proximity and do not diffuse on a picosecond timescale. In contrast, the water molecules H-bonded with the hydroxy oxygen of PHEMA and the methoxy oxygen of PMC1A diffuse concomitantly with the breakage of H-bonds. These results provide an in-depth understanding of the impact of polymer functional groups on H-bonding dynamics.
Submission history
From: Kang Kim [view email][v1] Fri, 3 Mar 2023 00:44:50 GMT (1609kb,D)
[v2] Wed, 12 Apr 2023 07:09:16 GMT (3017kb,D)
[v3] Fri, 21 Apr 2023 07:57:46 GMT (1697kb,D)
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