RMCSANS-modelling the inter-particle term of small angle scattering data via the reverse Monte Carlo method

O. Gereben, L. Pusztai, R. L. McGreevy

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A new reverse Monte Carlo (RMC) method has been developed for creating three-dimensional structures in agreement with small angle scattering data. Extensive tests, using computer generated quasi-experimental data for aggregation processes via constrained RMC and Langevin molecular dynamics, were performed. The software is capable of fitting several consecutive time frames of scattering data, and movie-like visualization of the structure (and its evolution) either during or after the simulation is also possible.

Original languageEnglish
Article number404216
JournalJournal of Physics Condensed Matter
Volume22
Issue number40
DOIs
Publication statusPublished - Oct 13 2010

Fingerprint

Small Angle Scattering
Monte Carlo Method
Molecular Dynamics Simulation
Motion Pictures
Monte Carlo method
Monte Carlo methods
Software
Scattering
scattering
Molecular dynamics
Agglomeration
Visualization
molecular dynamics
computer programs
simulation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Medicine(all)

Cite this

RMCSANS-modelling the inter-particle term of small angle scattering data via the reverse Monte Carlo method. / Gereben, O.; Pusztai, L.; McGreevy, R. L.

In: Journal of Physics Condensed Matter, Vol. 22, No. 40, 404216, 13.10.2010.

Research output: Contribution to journalArticle

@article{7ccbde90938e44ea873bad6a271edbcd,
title = "RMCSANS-modelling the inter-particle term of small angle scattering data via the reverse Monte Carlo method",
abstract = "A new reverse Monte Carlo (RMC) method has been developed for creating three-dimensional structures in agreement with small angle scattering data. Extensive tests, using computer generated quasi-experimental data for aggregation processes via constrained RMC and Langevin molecular dynamics, were performed. The software is capable of fitting several consecutive time frames of scattering data, and movie-like visualization of the structure (and its evolution) either during or after the simulation is also possible.",
author = "O. Gereben and L. Pusztai and McGreevy, {R. L.}",
year = "2010",
month = "10",
day = "13",
doi = "10.1088/0953-8984/22/40/404216",
language = "English",
volume = "22",
journal = "Journal of Physics Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",
number = "40",

}

TY - JOUR

T1 - RMCSANS-modelling the inter-particle term of small angle scattering data via the reverse Monte Carlo method

AU - Gereben, O.

AU - Pusztai, L.

AU - McGreevy, R. L.

PY - 2010/10/13

Y1 - 2010/10/13

N2 - A new reverse Monte Carlo (RMC) method has been developed for creating three-dimensional structures in agreement with small angle scattering data. Extensive tests, using computer generated quasi-experimental data for aggregation processes via constrained RMC and Langevin molecular dynamics, were performed. The software is capable of fitting several consecutive time frames of scattering data, and movie-like visualization of the structure (and its evolution) either during or after the simulation is also possible.

AB - A new reverse Monte Carlo (RMC) method has been developed for creating three-dimensional structures in agreement with small angle scattering data. Extensive tests, using computer generated quasi-experimental data for aggregation processes via constrained RMC and Langevin molecular dynamics, were performed. The software is capable of fitting several consecutive time frames of scattering data, and movie-like visualization of the structure (and its evolution) either during or after the simulation is also possible.

UR - http://www.scopus.com/inward/record.url?scp=78349248600&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78349248600&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/22/40/404216

DO - 10.1088/0953-8984/22/40/404216

M3 - Article

C2 - 21386577

AN - SCOPUS:78349248600

VL - 22

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 40

M1 - 404216

ER -