Structure factors in polystyrene: a neutron scattering and MD-simulation study

We have combined molecular dynamics simulation and neutron diffraction experiments with polarization analysis, in order to unravel the different atomic correlations contributing to the static structure factors of polystyrene (PS). Four PS-samples with different deuterations have been investigated. The static structure factors measured on the different samples were also calculated from the simulation data. The agreement found between simulation and measurements shows that our simulation cell is a realistic representation of the actual structure of PS. Taking advantage of the information contained in the simulation runs, we have identified the different atomic correlations contributing to the different peaks of the structure factors measured. (C) 2004 Elsevier B.V. All rights reserved.