Modelling of high-symmetry nanoscale particles by small-angle scattering

Cassio Alves; Jan Skov Pedersen; Cristiano Luis Pinto Oliveira

doi:10.1107/S1600576713028549

Modelling of high-symmetry nanoscale particles by small-angle scattering

Cassio Alves
, Jan Skov Pedersen
, Cristiano Luis Pinto Oliveira^*

^*Corresponding author af dette arbejde

Institut for Kemi

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

13 Citationer (Scopus)

Abstract

A versatile procedure to build high-symmetry objects and to calculate their corresponding small-angle scattering intensity is presented. Starting from a set of vertex positions, available from a large and extensible database, it is possible to build several types of bodies using spherical subunits. A fast implementation, based on the Debye formula using a histogram of distance, is then used to compute the theoretical scattering intensity. Since the model is built from the definition of a small set of parameters, it is possible to perform an optimization of structural parameters against experimental data. Finally, affine size polydispersities can be easily included by the rescaling of the histogram of the positions used in the calculations. Several examples of the calculations are presented, demonstrating the method and its applicability.

Originalsprog	Engelsk
Tidsskrift	Journal of Applied Crystallography
Vol/bind	47
Nummer	1
Sider (fra-til)	84-94
Antal sider	11
ISSN	0021-8898
DOI	https://doi.org/10.1107/S1600576713028549
Status	Udgivet - 2014

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10.1107/S1600576713028549

http://onlinelibrary.wiley.com.ez.statsbiblioteket.dk:2048/doi/10.1107/S1600576713028549/abstract

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title = "Modelling of high-symmetry nanoscale particles by small-angle scattering",

abstract = "A versatile procedure to build high-symmetry objects and to calculate their corresponding small-angle scattering intensity is presented. Starting from a set of vertex positions, available from a large and extensible database, it is possible to build several types of bodies using spherical subunits. A fast implementation, based on the Debye formula using a histogram of distance, is then used to compute the theoretical scattering intensity. Since the model is built from the definition of a small set of parameters, it is possible to perform an optimization of structural parameters against experimental data. Finally, affine size polydispersities can be easily included by the rescaling of the histogram of the positions used in the calculations. Several examples of the calculations are presented, demonstrating the method and its applicability.",

keywords = "X-RAY-SCATTERING, DIRECT SHAPE DETERMINATION, DNA CAGE, BIOLOGICAL MACROMOLECULES, STRUCTURAL-ANALYSIS, FOLDING DNA, PROGRAM, NANOSTRUCTURE, COMPLEXES, OCTAHEDRON",

author = "Cassio Alves and Pedersen, \{Jan Skov\} and \{Pinto Oliveira\}, \{Cristiano Luis\}",

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pages = "84--94",

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T1 - Modelling of high-symmetry nanoscale particles by small-angle scattering

AU - Alves, Cassio

AU - Pedersen, Jan Skov

AU - Pinto Oliveira, Cristiano Luis

PY - 2014

Y1 - 2014

N2 - A versatile procedure to build high-symmetry objects and to calculate their corresponding small-angle scattering intensity is presented. Starting from a set of vertex positions, available from a large and extensible database, it is possible to build several types of bodies using spherical subunits. A fast implementation, based on the Debye formula using a histogram of distance, is then used to compute the theoretical scattering intensity. Since the model is built from the definition of a small set of parameters, it is possible to perform an optimization of structural parameters against experimental data. Finally, affine size polydispersities can be easily included by the rescaling of the histogram of the positions used in the calculations. Several examples of the calculations are presented, demonstrating the method and its applicability.

AB - A versatile procedure to build high-symmetry objects and to calculate their corresponding small-angle scattering intensity is presented. Starting from a set of vertex positions, available from a large and extensible database, it is possible to build several types of bodies using spherical subunits. A fast implementation, based on the Debye formula using a histogram of distance, is then used to compute the theoretical scattering intensity. Since the model is built from the definition of a small set of parameters, it is possible to perform an optimization of structural parameters against experimental data. Finally, affine size polydispersities can be easily included by the rescaling of the histogram of the positions used in the calculations. Several examples of the calculations are presented, demonstrating the method and its applicability.

KW - X-RAY-SCATTERING

KW - DIRECT SHAPE DETERMINATION

KW - DNA CAGE

KW - BIOLOGICAL MACROMOLECULES

KW - STRUCTURAL-ANALYSIS

KW - FOLDING DNA

KW - PROGRAM

KW - NANOSTRUCTURE

KW - COMPLEXES

KW - OCTAHEDRON

U2 - 10.1107/S1600576713028549

DO - 10.1107/S1600576713028549

M3 - Journal article

SN - 0021-8898

VL - 47

SP - 84

EP - 94

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 1

ER -

Modelling of high-symmetry nanoscale particles by small-angle scattering

Abstract

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