English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We demonstrate a strategy for simulating wide-range X-ray scatteringpatterns, which spans the small- and wide scattering angles as well as thescattering angles typically used for Pair Distribution Function (PDF) analysis.Such simulated patterns can be used to test holistic analysis models, and,since the diffraction intensity is on the same scale as the scatteringintensity, may offer a novel pathway for determining the degree ofcrystallinity.  The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal OrganicFramework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm,with a resolution of 0.16 Angstrom. The computations exploit a modified 3D FastFourier Transform (3D-FFT), whose modifications enable the transformations ofmatrices at least up to 8000^3 voxels in size. Multiple of these modified3D-FFTs are combined to improve the low-Q behaviour. The resulting curve iscompared to a wide-range scattering pattern measured on a polydisperse MOFpowder. While computationally intensive, the approach is expected to be usefulfor simulating scattering from a wide range of realistic, complex structures,from (poly-)crystalline particles to hierarchical, multicomponent structuressuch as viruses and catalysts.

"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction