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Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"

  • ## Summary: This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here: ## Paper abstract: We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering 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 presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The ``Ultima Ratio'' strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from## Summary: This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here: ## Paper abstract: We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering 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 presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The ``Ultima Ratio'' strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.zeige mehrzeige weniger

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Metadaten
Autor*innen:Brian Richard PauwORCiD, Sofya Laskina, Aakash Ashok NaikORCiD, Glen Jacob SmalesORCiD, Janine GeorgeORCiD, Ingo BreßlerORCiD, Philipp Benner
Koautor*innen:Brian Richard Pauw
Dokumenttyp:Forschungsdatensatz
Veröffentlichungsform:Graue Literatur
Sprache:Englisch
Jahr der Erstveröffentlichung:2023
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.0 Abteilungsleitung und andere
6 Materialchemie / 6.5 Synthese und Streuverfahren nanostrukturierter Materialien
VP Vizepräsident
VP Vizepräsident / VP.1 eScience
Herausgeber (Institution):Bundesanstalt für Materialforschung und -prüfung (BAM)
Verlag:Zenodo
Verlagsort:Geneva
DDC-Klassifikation:Naturwissenschaften und Mathematik / Chemie / Analytische Chemie
Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:3D Fourier Transform; FFT; High Resolution; MOUSE; Nanomaterials; PDF; SAXS; Scattering; Simulation; X-ray; XRD; total scattering
Themenfelder/Aktivitätsfelder der BAM:Chemie und Prozesstechnik
Material
Material / Nano
Art der Ressource:Software
Ort der Datenerhebung:Berlin, Germany
Beginndatum der Datenerstellung:01.06.2022
Enddatum der Datenerstellung:13.03.2023
DOI:10.5281/zenodo.7764044
URL:https://doi.org/10.48550/arXiv.2303.13435
Beschreibung der Datei(en) :Jupyter notebook, MOUSE measurements, VASP calculation details, Electron density maps and associates.
Verfügbarkeit des Dokuments:Datei für die Öffentlichkeit verfügbar ("Open Access")
Lizenz (Deutsch):License LogoCreative Commons - CC BY - Namensnennung 4.0 International
Datum der Freischaltung:27.03.2023
Referierte Publikation:Nein
Schriftenreihen ohne Nummerierung:Forschungsdatensätze der BAM
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