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- W2079771906 endingPage "5713" @default.
- W2079771906 startingPage "5704" @default.
- W2079771906 abstract "Fully atomistic molecular dynamics simulations have been performed on a solution consisting of a poly(ethylene oxide) (PEO) chain of 54 repeat units and 207 toluene molecules at 338 K and 1 bar. The local dynamics of the PEO chain have been examined. Equilibration in a given torsional potential well occurs in about 1.5 ps. Average conformational transition times are 7.4 and 9.0 ps for CO and CC torsions, respectively. Changes in atomic positions or torsional angles accompanying conformational transitions are localized within 8−10 atoms along the polymer chain, in good agreement with simulations of hydrocarbon polymers. About 15% of transitions are correlated with a second transition at the next-neighbor position. In addition to trans-centered cooperative transition pairs that have previously been observed in polyethylene simulations, a variety of types of gauche-centered pairs occur quite frequently." @default.
- W2079771906 created "2016-06-24" @default.
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- W2079771906 date "1997-09-01" @default.
- W2079771906 modified "2023-09-24" @default.
- W2079771906 title "Local Dynamics of Poly(ethylene oxide) in Solution. 1. Localization of Chain Motion" @default.
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- W2079771906 doi "https://doi.org/10.1021/ma9700340" @default.
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