Real-space modeling for complex structures based on small-angle X-ray scattering
© Omote and Iwata 2021.
| Veröffentlicht in: | Journal of applied crystallography. - 1998. - 54(2021), Pt 5 vom: 01. Okt., Seite 1290-1297 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2021
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| Zugriff auf das übergeordnete Werk: | Journal of applied crystallography |
| Schlagworte: | Journal Article SAXS aerogels computer simulations hierarchical structures reverse Monte Carlo small-angle X-ray scattering |
| Zusammenfassung: | © Omote and Iwata 2021. A three-dimensional real-space model has been created for hierarchical materials by matching observed and simulated small-angle X-ray scattering patterns. The simulation is performed by arranging the positions of small primary particles and constructing an aggregate structure in a finite-sized cell. In order to avoid the effect of the finite size of the cell, the cell size is extended to infinity by introducing an asymptotic form of the long-range correlations among the primary particles. As a result, simulations for small-angle X-ray scattering patterns can be performed correctly in the low-wavenumber regime (<0.1 nm-1), allowing the model to handle hundred-nanometre-scale structures composed of primary particles of a few nanometres in size. An aerogel structure was determined using this model, resulting in an excellent match with the experimental scattering pattern. The resultant three-dimensional model can generate cross-sectional images similar to those obtained by transmission electron microscopy, and the calculated pore-size distribution is in accord with that derived from the gas adsorption method |
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| Beschreibung: | Date Revised 22.10.2021 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0021-8898 |
| DOI: | 10.1107/S1600576721006701 |