Neutron scattering

Physics

Inelastic neutron scattering

Optics

Statistical physics

Variety (cybernetics)

Inelastic scattering

Neutron

Artificial intelligence

Chemical physics

Nuclear physics

Scattering

Materials science

Phonon

Condensed matter physics

Neutron spectroscopy

Computer science

Molecular physics

Spectral line

Molecular dynamics

Quantum mechanics

Computational physics

Scientific Reports

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

Computing inelastic neutron scattering spectra from molecular dynamics trajectories