Advanced

Efficient computation of the scattering intensity from systems of nonspherical particles

Persson, Rasmus A X and Bergenholtz, Johan LU (2016) In Journal of Applied Crystallography 49(5). p.1524-1531
Abstract

The analysis of the angle dependence of the elastic scattering of radiation from a sample is an efficient and non-invasive technique that is used in fundamental science, in medicine and in technical quality control in industry. Precise information on the shape, size, polydispersity and interactions of a colloidal sample is readily obtained provided an underlying scattering model, i.e. form and structure factors, can be computed for the sample. Here, a numerical method that can efficiently compute the form factor amplitude (and thus the scattering intensity) of nonspherical scatterers through an importance sampling algorithm of the Fourier integral of the scattering density is presented. Using the precomputed form factor amplitudes, the... (More)

The analysis of the angle dependence of the elastic scattering of radiation from a sample is an efficient and non-invasive technique that is used in fundamental science, in medicine and in technical quality control in industry. Precise information on the shape, size, polydispersity and interactions of a colloidal sample is readily obtained provided an underlying scattering model, i.e. form and structure factors, can be computed for the sample. Here, a numerical method that can efficiently compute the form factor amplitude (and thus the scattering intensity) of nonspherical scatterers through an importance sampling algorithm of the Fourier integral of the scattering density is presented. Using the precomputed form factor amplitudes, the calculation of the scattering intensity at any particle concentration then scales linearly with the particle number and linearly with the number of q points for its evaluation. This is illustrated by an example calculation of the scattering by concentrated suspensions of ellipsoidal Janus particles and the numerical accuracy for the computed form factor amplitudes is compared with analytical benchmarks.The authors present an algorithm to compute the elastic scattering signal from nonspherical particles at arbitrary concentration that scales bilinearly in particle number and angular resolution of the scattering distribution.

(Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
form factor amplitude, Monte Carlo, numerical algorithms, small-angle scattering
in
Journal of Applied Crystallography
volume
49
issue
5
pages
8 pages
publisher
Wiley-Blackwell
external identifiers
  • scopus:84989837439
  • wos:000388354800016
ISSN
0021-8898
DOI
10.1107/S1600576716011481
language
English
LU publication?
yes
id
7abb309c-270b-4f5d-928a-d53b4e5c8679
date added to LUP
2016-10-25 09:18:19
date last changed
2017-09-18 11:28:21
@article{7abb309c-270b-4f5d-928a-d53b4e5c8679,
  abstract     = {<p>The analysis of the angle dependence of the elastic scattering of radiation from a sample is an efficient and non-invasive technique that is used in fundamental science, in medicine and in technical quality control in industry. Precise information on the shape, size, polydispersity and interactions of a colloidal sample is readily obtained provided an underlying scattering model, i.e. form and structure factors, can be computed for the sample. Here, a numerical method that can efficiently compute the form factor amplitude (and thus the scattering intensity) of nonspherical scatterers through an importance sampling algorithm of the Fourier integral of the scattering density is presented. Using the precomputed form factor amplitudes, the calculation of the scattering intensity at any particle concentration then scales linearly with the particle number and linearly with the number of q points for its evaluation. This is illustrated by an example calculation of the scattering by concentrated suspensions of ellipsoidal Janus particles and the numerical accuracy for the computed form factor amplitudes is compared with analytical benchmarks.The authors present an algorithm to compute the elastic scattering signal from nonspherical particles at arbitrary concentration that scales bilinearly in particle number and angular resolution of the scattering distribution.</p>},
  author       = {Persson, Rasmus A X and Bergenholtz, Johan},
  issn         = {0021-8898},
  keyword      = {form factor amplitude,Monte Carlo,numerical algorithms,small-angle scattering},
  language     = {eng},
  month        = {10},
  number       = {5},
  pages        = {1524--1531},
  publisher    = {Wiley-Blackwell},
  series       = {Journal of Applied Crystallography},
  title        = {Efficient computation of the scattering intensity from systems of nonspherical particles},
  url          = {http://dx.doi.org/10.1107/S1600576716011481},
  volume       = {49},
  year         = {2016},
}