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Shape determination of polydisperse and polymorphic nanoobjects from small-angle X-ray scattering data (Computer simulation)

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Abstract

The most complete information about the structure of scattering objects from small-angle X-ray scattering (SAXS) data can be obtained basically for monodisperse systems of noninteracting particles. However, often in practice samples contain also a certain amount of aggregates and clusters that cannot be removed by conventional methods of purification, being the essential properties of the investigated objects. Moreover, the flexibility and intrinsic disordering of some samples also leads to difficulties of SAXS data interpretation and structural analysis. The most important questions that arise in these cases are the possibility of the structural reconstruction in general and the final reliability of the obtained models. In the current work we analyze the results of the shape determination of different geometrical bodies in the presence of polydispersity and in the presence of various amounts of aggregates, the shape determination of structurally polymorphic particles, and the shape reconstruction of geometrical bodies which are parts of their associates. The results of a series of numerical experiments allows us to describe the conditions and limits of such restorations, as well as to show some key approaches which may increase the stability of the shape reconstruction and reveal typical artifacts in the models.

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Authors and Affiliations

  1. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333, Russia

    E. V. Shtykova

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  1. E. V. Shtykova
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Correspondence to E. V. Shtykova.

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Original Russian Text © E.V. Shtykova, 2015, published in Rossiiskie Nanotekhnologii, 2015, Vol. 10, Nos. 5–6.

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Shtykova, E.V. Shape determination of polydisperse and polymorphic nanoobjects from small-angle X-ray scattering data (Computer simulation). Nanotechnol Russia 10, 408–419 (2015). https://doi.org/10.1134/S1995078015030155

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  • DOI: https://doi.org/10.1134/S1995078015030155

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