Cargando…

Energy landscapes of planar colloidal clusters

A short-ranged pairwise Morse potential is used to model colloidal clusters with planar morphologies. Potential and free energy global minima as well as rearrangement paths, obtained by basin-hopping global optimisation and discrete path sampling, are characterised. The potential and free energy lan...

Descripción completa

Detalles Bibliográficos
Autores principales: Morgan, John W. R., Wales, David J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4263186/
https://www.ncbi.nlm.nih.gov/pubmed/25095731
http://dx.doi.org/10.1039/c4nr02670e
_version_ 1782348528514760704
author Morgan, John W. R.
Wales, David J.
author_facet Morgan, John W. R.
Wales, David J.
author_sort Morgan, John W. R.
collection PubMed
description A short-ranged pairwise Morse potential is used to model colloidal clusters with planar morphologies. Potential and free energy global minima as well as rearrangement paths, obtained by basin-hopping global optimisation and discrete path sampling, are characterised. The potential and free energy landscapes are visualised using disconnectivity graphs. The short-ranged potential is found to favour close-packed structures, with the potential energy primarily controlled by the number of nearest neighbour contacts. In the case of quasi-degeneracy the free energy global minimum may differ from the potential energy global minimum. This difference is due to symmetry effects, which result in a higher entropy for structures with lower symmetry.
format Online
Article
Text
id pubmed-4263186
institution National Center for Biotechnology Information
language English
publishDate 2014
publisher Royal Society of Chemistry
record_format MEDLINE/PubMed
spelling pubmed-42631862014-12-30 Energy landscapes of planar colloidal clusters Morgan, John W. R. Wales, David J. Nanoscale Chemistry A short-ranged pairwise Morse potential is used to model colloidal clusters with planar morphologies. Potential and free energy global minima as well as rearrangement paths, obtained by basin-hopping global optimisation and discrete path sampling, are characterised. The potential and free energy landscapes are visualised using disconnectivity graphs. The short-ranged potential is found to favour close-packed structures, with the potential energy primarily controlled by the number of nearest neighbour contacts. In the case of quasi-degeneracy the free energy global minimum may differ from the potential energy global minimum. This difference is due to symmetry effects, which result in a higher entropy for structures with lower symmetry. Royal Society of Chemistry 2014-09-21 2014-08-06 /pmc/articles/PMC4263186/ /pubmed/25095731 http://dx.doi.org/10.1039/c4nr02670e Text en This journal is © The Royal Society of Chemistry 2014 http://creativecommons.org/licenses/by/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution 3.0 Unported License (http://creativecommons.org/licenses/by/3.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Chemistry
Morgan, John W. R.
Wales, David J.
Energy landscapes of planar colloidal clusters
title Energy landscapes of planar colloidal clusters
title_full Energy landscapes of planar colloidal clusters
title_fullStr Energy landscapes of planar colloidal clusters
title_full_unstemmed Energy landscapes of planar colloidal clusters
title_short Energy landscapes of planar colloidal clusters
title_sort energy landscapes of planar colloidal clusters
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4263186/
https://www.ncbi.nlm.nih.gov/pubmed/25095731
http://dx.doi.org/10.1039/c4nr02670e
work_keys_str_mv AT morganjohnwr energylandscapesofplanarcolloidalclusters
AT walesdavidj energylandscapesofplanarcolloidalclusters