PT Journal AU Majumdar, A Müller, M Busch, S TI Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments SO International journal of molecular sciences JI IJMS PY 2024 VL 25 IS 3 PU MDPI AG DI 10.3390/ijms25031547 WP https://macau.uni-kiel.de/receive/macau_mods_00005908 LA en DE Radiography; Neutron Diffraction; X-Ray Diffraction; Neutrons; X-Rays; Scattering, Small Angle; Molecular Dynamics Simulation; X-ray scattering; Neutron Scattering; Small-angle Scattering; Quasielastic Neutron Scattering; Finite-size Effect; Sassena; Wide-angle Diffraction SN 1422-0067 AB 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. PI Basel ER