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| Home > Publications database > Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments |
| Journal Article | IMPULSE-2024-00076 |
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2024
Molecular Diversity Preservation International
Basel
Please use a persistent id in citations: doi:10.3390/ijms25031547
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 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.
Keyword(s): Instrument and Method Development (1st) ; Soft Condensed Matter (2nd) ; Instrument and Method Development (2nd)
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