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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.
| 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). | 27 | |
| 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. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
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