Solution X-ray Scattering Form-Factors with Arbitrary Electron Density Profiles and Polydispersity Distributions

Tal Ben-Nun, Roi Asor, Avi Ginsburg, Uri Raviv*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

We present a method to calculate solution X-ray scattering form-factors of various geometries with generalized electron density and polydispersity profiles. We create arbitrary and physically relevant electron density profiles using a set of smooth hyperbolic tangent functions. To numerically calculate arbitrary electron density profiles, we formulate an algorithm that adaptively transforms the functions to a series of uniform discrete steps. We solve the models both numerically and analytically for the case of multiple spherical shells and compare the results to show the consistency of the algorithm. Other geometries are solved numerically. Various form-factors are analysed and compared with earlier results. We then compare polydispersity probability density functions (uniform, normal, and Cauchy distributions) of concentric hollow cylinder thicknesses. The relationship of the shape of arbitrary electron density profiles to the features of the scattering form-factor is discussed.

Original languageAmerican English
Pages (from-to)622-628
Number of pages7
JournalIsrael Journal of Chemistry
Volume56
Issue number8
DOIs
StatePublished - 1 Aug 2016

Bibliographical note

Publisher Copyright:
© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Keywords

  • SAXS
  • density functional calculations
  • generalized electron density
  • self-assembly
  • solution X-ray scattering

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