Efficient algorithms for calculating small-angle scattering from large model structures

This paper compares Monte Carlo approaches and fast Fourier transform (FFT) methods to efficiently calculate small‐angle scattering (SAS) profiles from large morphological models. These methods enable calculation of SAS from complex nanoscale morphologies commonly encountered in modern polymeric and...

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Bibliographic Details
Published inJournal of applied crystallography Vol. 47; no. 3; pp. 1077 - 1086
Main Authors Olds, Daniel P., Duxbury, Phillip M.
Format Journal Article
LanguageEnglish
Published 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.06.2014
Blackwell Publishing Ltd
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Summary:This paper compares Monte Carlo approaches and fast Fourier transform (FFT) methods to efficiently calculate small‐angle scattering (SAS) profiles from large morphological models. These methods enable calculation of SAS from complex nanoscale morphologies commonly encountered in modern polymeric and nanoparticle‐based systems which have no exact analytical representation and are instead represented digitally using many millions of subunits, so that algorithms with linear or near‐linear scaling are essential. The Monte Carlo method, referred to as the Monte Carlo distribution function method (MC‐DFM), is presented and its accuracy validated using a number of simple morphologies, while the FFT calculations are based on the fastest implementations available. The efficiency, usefulness and inherent limits of DFM and FFT approaches are explored using a series of complex morphological models, including Gaussian chain ensembles and two‐phase three‐dimensional interpenetrating nanostructures.
Bibliography:istex:F43D92571C86DBE15BA284EFC80A761161DFB472
ark:/67375/WNG-LTRSC2F7-7
ArticleID:JCR2KK5148
ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576714005925