Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye's scattering formula
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In this article , a software package in the form of a Python extension, named CDEF, is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS).Abstract:
A versatile software package in the form of a Python extension, named CDEF (computing Debye's scattering formula for extraordinary form factors), is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open-source software DEBYER for efficient evaluation of Debye's scattering formula to calculate the SAXS pattern (https://github.com/j-from-b/CDEF). If self-correlation of the scattering signal is not omitted, the quasi-random distribution provides faster convergence compared with a true-random distribution of the scatterers, especially at higher momentum transfer. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. The implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors and verified with another implementation, the SPONGE , based on a similar principle with fewer approximations. Additionally, the SPONGE coupled to McSAS3 allows one to retrieve information on the uncertainty of the size distribution using a Monte Carlo uncertainty estimation algorithm. read more
Citations
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Journal ArticleDOI
Metrological Protocols for Reaching Reliable and SI-Traceable Size Results for Multi-Modal and Complexly Shaped Reference Nanoparticles
N. Feltin,Loïc Crouzier,Alexandra Delvallée,Francesco Pellegrino,Valter Maurino,Dorota Bartczak,Heidi Goenaga-Infante,Olivier Taché,Sylvie Marguet,Fabienne Testard,Sébastien Artous,François Saint-Antonin,C. Salzmann,J Deumer,Christian Gollwitzer,Richard K. Koops,N. Sebaïhi,Richard Fontanges,Matthias Neuwirth,Detlef Bergmann,Dorothee Hüser,Tobias Klein,Vasile-Dan Hodoroaba +22 more
TL;DR: In this article , a comparison of the performance of different microscopy-based techniques applied to complexly shaped nanoparticles is presented, showing good consistency of the measured size by different techniques in cases where special care was taken for sample preparation, instrument calibration, and the clear definition of the measurand.
Journal ArticleDOI
Quantification of PEFC Catalyst Layer Saturation via In Silico, Ex Situ, and In Situ Small-Angle X-ray Scattering
Kinanti Aliyah,Christian Prehal,J. Diercks,Nataša Diklić,Linfeng Xu,Secil Ünsal,Christian Dipl.-Ing. Appel,Brian R. Pauw,Glen J. Smales,Manuel Guizar-Sicairos,Juan Herranz,Lorenz Gubler,Felix N. Büchi,Jens Eller +13 more
TL;DR: In this paper , a method to quantify the presence of liquid water in a PEFC catalyst layer using small-angle X-ray scattering (SAXS) was proposed, which leverages the differences in electron densities between the solid catalyst matrix and the liquid water filled pores of the PEFC layers under both dry and wet conditions.
Posted Content
Shape2SAS -- a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes.
TL;DR: Shape2SAS as mentioned in this paper is a web application that allows researchers and students to build intuition and understanding of small-angle scattering, and it can calculate and display the different scattering patterns for various geometrical shapes, such as spheres and cylinders.
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