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