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The Journal of Chemical Physics
Article . 2008 . Peer-reviewed
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Short-range order and collective dynamics of poly(vinyl acetate): A combined study by neutron scattering and molecular dynamics simulations

Authors: Tyagi, M.; Arbe, Arantxa; Álvarez González, Fernando; Colmenero de León, Juan; González, Miguel A.;

Short-range order and collective dynamics of poly(vinyl acetate): A combined study by neutron scattering and molecular dynamics simulations

Abstract

The structure and collective dynamics at local length scales of poly(vinyl acetate) (PVAc) have been investigated by combining neutron scattering on a deuterated sample and fully atomistic molecular dynamics simulations. The experimental data have provided microscopic information at molecular level and a critical check to validate the simulated cell. In order to gain deep insight on the structure factor, we have grouped the simulation results in terms of three molecular substructures: the main chain, the carboxyl group, and the methyl group. The study of the resulting static partial structure functions has revealed the origin of the diffraction peaks, and a real-space evaluation of the characteristic radial distribution functions has allowed separating intra- and interchain contributions to the total correlation functions. The extension of this study to the dynamic structure factor has revealed a coupling between the side-group motions and the main-chain dynamics at intermolecular distances. Moreover, a decrease in coherency of the main-chain motions at intermolecular level is observed with increasing temperature, leading to a rather decoupled behavior between the main chains at 200 K above the glass transition.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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27
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