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Neutron scattering and molecular dynamics simulations: synergetic tools to unravel structure and dynamics in polymers

AutorArbe, Arantxa
Fecha de publicación2015
CitaciónFifth NBIA Meeting on ESS Science (2015)
ResumenWe present a methodology based on the tandem neutron scattering / fully atomistic molecular dynamics simulations that allows unraveling structural and dynamical features of polymer melts at different length scales, mainly in the intermolecular and monomeric range. Its particular success rests on that (i) both techniques cover approximately the same length and time scales and (ii) the classical van Hove formalism allows easily calculating the magnitudes measured by neutron scattering from the simulated atomic trajectories. So, direct comparison with experimental results provides a demanding test for validating the simulated cell. Once validated, the information of the simulations can be exploited, calculating magnitudes that are not experimentally observable or extending the parameters range beyond the experimental capabilities. We present some examples to illustrate the application of this strategy.
DescripciónResumen del trabajo presentado al Fifth Annual Niels Bohr International Academy Workshop-School on ESS Science: >Condensed Matter Theory and Advanced Software>, celebrado en Copenague (Dinamarca) del 9 al 13 de noviembre de 2015.
URIhttp://hdl.handle.net/10261/137291
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