Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because high computational cost electronic simulations. has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose method that allows direct comparison between data with molecular dynamics simulations, simulation is frequently used simulate semicrystalline/amorphous materials. We illustrate technique by analyzing well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) conclude our improved volume variety, but classical force field requires improvement before morphology accurately interpreted.