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"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction
- 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 on the same scale as 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 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. 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. WhileWe 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 on the same scale as 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 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. 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.…
Autor*innen: | Brian Richard PauwORCiD, Sofya Laskina, Aakash Ashok NaikORCiD, Glen Jacob SmalesORCiD, Janine GeorgeORCiD, Ingo BreßlerORCiD, Philipp Benner |
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Dokumenttyp: | Preprint |
Veröffentlichungsform: | Graue Literatur |
Sprache: | Englisch |
Titel des übergeordneten Werkes (Englisch): | arXiv.org |
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 | |
Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
Verlag: | Ithaca, NY |
Jahrgang/Band: | Cornell University |
Aufsatznummer: | arXiv:2303.13435 |
Erste Seite: | 1 |
Letzte Seite: | 12 |
DDC-Klassifikation: | Naturwissenschaften und Mathematik / Chemie / Analytische Chemie |
Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten | |
Freie Schlagwörter: | 3D Fourier Transform; Electron density map; FFT; High resolution; Metal organic framework; PDF; SAXS; Simulation; Total scattering; X-ray; X-ray scattering; XRD |
Themenfelder/Aktivitätsfelder der BAM: | Chemie und Prozesstechnik |
Material | |
Material / Nano | |
DOI: | 10.48550/arXiv.2303.13435 |
URN: | urn:nbn:de:kobv:b43-572067 |
Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
Lizenz (Deutsch): | Creative Commons - CC BY - Namensnennung 4.0 International |
Datum der Freischaltung: | 27.03.2023 |
Referierte Publikation: | Nein |
Schriftenreihen ohne Nummerierung: | Preprints der BAM |