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- W4299285371 abstract "Molecular dynamics simulations were used to investigate the structure and dynamics of the diffuse interphase in aqueous poly (sodium p-styrenesulfonate) (NaPSS). The effect of temperature and the distance between Sδ+Oδ– and Oδ–Hδ+ dipoles on the ordering of explicit solvent molecules were extensively studied. With an increase in temperature, the atomic radial distribution function indicated a reduced density of water in the immediate vicinity of SO3− groups and a slight increase in density afterward. Using the dipole radial distribution function, water molecules were classified into multiple layers on the basis of the distance between Sδ+Oδ– (PSS) and Oδ–Hδ+ (H2O) dipoles. Orientation of Oδ–Hδ+ around Sδ+Oδ–, influenced by coulombic interactions, resulted in a greater number of hydrogen bonds (H-bonds) and improved H-bond correlation function between adjacent layers. The altered H-bond dynamics were found to severely restrict the solvent mobility in the layer close to SO3− groups. While the number of inter-layer H-bonds was found to be a result of water orientation, the H-bond correlation function was dependent on the mobility of water molecules. Mean square displacement and autocorrelation of dipole radial distances were calculated to distinguish between inter- and intra-layer solvent mobility. Our results provide molecular-level insights into the structure and dynamics of solvent water molecules in the diffuse interphase with a polyelectrolyte." @default.
- W4299285371 created "2022-10-02" @default.
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- W4299285371 date "2022-12-01" @default.
- W4299285371 modified "2023-09-24" @default.
- W4299285371 title "Hydrogen bond induced solvent ordering in aqueous poly (sodium p-styrenesulfonate)" @default.
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- W4299285371 doi "https://doi.org/10.1016/j.polymer.2022.125380" @default.
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