000K utf8 1100 $c2024 1500 eng 2050 urn:nbn:de:gbv:8:3-2025-00377-4 2051 10.3390/ijms25031547 3000 Majumdar, Arnab 3010 Busch, Sebastian 3010 Müller, Martin 4000 Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments$hMDPI AG [Majumdar, Arnab] 4030 $nMDPI AG 4209 Molecular Dynamics simulations study material structure and dynamics at the atomic level. X-ray and neutron scattering experiments probe exactly the same time- and length scales as the simulations. In order to benchmark simulations against measured scattering data, a program is required that computes scattering patterns from simulations with good single-core performance and support for parallelization. In this work, the existing program Sassena is used as a potent solution to this requirement for a range of scattering methods, covering pico- to nanosecond dynamics, as well as the structure from some Ångströms to hundreds of nanometers. In the case of nanometer-level structures, the finite size of the simulation box, which is referred to as the finite size effect, has to be factored into the computations for which a method is described and implemented into Sassena. Additionally, the single-core and parallelization performance of Sassena is investigated, and several improvements are introduced. 4950 https://doi.org/10.3390/ijms25031547$xR$3Volltext$534 4950 https://nbn-resolving.org/urn:nbn:de:gbv:8:3-2025-00377-4$xR$3Volltext$534 4961 https://macau.uni-kiel.de/receive/macau_mods_00005908 5051 530 5051 600 5550 Finite-size Effect 5550 Molecular dynamics simulation 5550 Molecular Dynamics Simulation 5550 Neutron Diffraction 5550 Neutrons 5550 Neutron Scattering 5550 Quasielastic Neutron Scattering 5550 Radiography 5550 Sassena 5550 Scattering, Small Angle 5550 Small-angle Scattering 5550 Wide-angle Diffraction 5550 X-Ray Diffraction 5550 X-Rays 5550 X-ray scattering