Regensburg 2022 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 31: Computational Materials Modelling: Physics of Ensembles 2
MM 31.3: Vortrag
Donnerstag, 8. September 2022, 12:15–12:30, H44
Design and analysis of scattering data driven molecular dynamics simulation on the example of water and selected crystals — •Veronika Reich1, Sebastian Busch1, and Martin Müller2 — 1German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon, Lichtenbergstr. 1, 85748 Garching bei München, Germany — 2Helmholtz-Zentrum Hereon, Max-Planck-Str. 1, 21502 Geesthacht, Germany
Molecular dynamics simulations are an indispensable tool to preinvestigate neutron scattering experiments. For many systems reliable force fields have been established and yield to significant simulations. On the other hand a lot of systems still don't have a satisfactory agreement between experiment and simulation.
In this work we compare experimental data to different liquid water model simulations and give an outline to crystal simulations.
We simulate the samples using molecular dynamics simulations using the program LAMMPS. Subsequently we calculate the coherent and incoherent scattering signals using the program SASSENA. Ensuing we compare the outcomes to already existing experimental data and evaluate changes in the underlying force fields in terms of their impact on the behaviour of the simulation. Finally we compare the incoherent calculations to mathematical models, which in turn we later fit to the simulation.
The aim of our work is to create a simple to use workflow of molecular dynamics simulations for scattering experiments.