@Article{macau_mods_00005908, author = {Majumdar, Arnab and M{\"u}ller, Martin and Busch, Sebastian}, title = {Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments}, journal = {International journal of molecular sciences}, year = {2024}, publisher = {MDPI AG}, address = {Basel}, volume = {25}, number = {3}, keywords = {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}, abstract = {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 {\AA}ngstr{\"o}ms 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.}, issn = {1422-0067}, doi = {10.3390/ijms25031547}, url = {https://macau.uni-kiel.de/receive/macau_mods_00005908}, url = {https://doi.org/10.3390/ijms25031547}, url = {http://www.ncbi.nlm.nih.gov/pubmed/38338829}, file = {:https://macau.uni-kiel.de/servlets/MCRFileNodeServlet/macau_derivate_00007369/ijms-25-01547.pdf:PDF}, language = {en} }