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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Royal Society of Chemistry
2014
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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 |
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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 |