Efficient computation of the scattering intensity from systems of nonspherical particles
(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)
- author
- Persson, Rasmus A X and Bergenholtz, Johan LU
- organization
- publishing date
- 2016-10-01
- 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
- International Union of Crystallography
- external identifiers
-
- wos:000388354800016
- scopus:84989837439
- 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
- 2024-01-04 14:51:06
@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}},
keywords = {{form factor amplitude; Monte Carlo; numerical algorithms; small-angle scattering}},
language = {{eng}},
month = {{10}},
number = {{5}},
pages = {{1524--1531}},
publisher = {{International Union of Crystallography}},
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}},
doi = {{10.1107/S1600576716011481}},
volume = {{49}},
year = {{2016}},
}