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• W2074103671 startingPage "5687" @default.
• W2074103671 abstract "We have performed molecular dynamics simulations of aqueous solutions of poly(ethylene oxide) (PEO) in order to investigate the influence of water on polymer dynamics as a function of solution composition. Simulations were performed on 12 repeat unit PEO chains (530 Da) at 318 K covering a composition range (polymer weight fraction wp) from 0.17 to 1.0. It was found that addition of a small amount of water to a PEO melt dramatically affects polymer dynamics on all length scales, leading to a maximum in relaxation times in the range wp = 0.78−0.90, with the greatest effect occurring for smaller length-scale motions. With further dilution relaxation times decreased dramatically, with the greatest effect occurring for the largest length-scale motions. Water slows the rate of conformational transitions in PEO compared to the melt, an effect that sets in rapidly with initial dilution and saturates at wp ≈ 0.5. Initial addition of water leads to an increase in the heterogeneity of the rate of conformational transitions, with a maximum in the range wp = 0.78−0.90, followed by a decrease in heterogeneity with further dilution. A maximum in the non-Gaussianity of PEO atom displacements was observed in the same composition range. On the segmental scale, water was found to engender a monotonic decrease in relaxation anisotropy and an increase in the efficacy of conformational transitions in effecting PEO segmental relaxation. Finally, water was found to first lead to a slight increase and then to a dramatic decrease in the longest relaxation times of the solution, including viscosity, with dilution." @default.
• W2074103671 created "2016-06-24" @default.
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• W2074103671 date "2001-07-01" @default.
• W2074103671 modified "2023-09-25" @default.
• W2074103671 title "A Molecular Dynamics Simulation Study of Polymer Dynamics in Aqueous Poly(ethylene oxide) Solutions" @default.
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• W2074103671 doi "https://doi.org/10.1021/ma010038b" @default.
• W2074103671 hasPublicationYear "2001" @default.
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