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

Abstract

We present a methodology based on the tandem neutron scattering/fully atomistic molecular dynamics simulations that allows structural and dynamical features of polymer melts at different length scales to be unraveled, 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 easy calculation of 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.