Phase transitions, coexistence and crystal growth dynamics in ionic nanoclusters: Theory and simulation

A review of our work on phase transitions, coexistence and crystal growth dynamics in ionic nanoclusters is presented. The foundations and limitations of the proposed models are discussed and perspectives for extended treatments are given. Additionally, supported on a compilation of the asymptotic b...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2010-04, Vol.946 (1), p.94-106
Main Authors: Rodrigues, Pedro C.R., Fernandes, Fernando M.S. Silva
Format: Article
Language:English
Subjects:
Molecular dynamics
Nanoclusters
Nucleation
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Summary:A review of our work on phase transitions, coexistence and crystal growth dynamics in ionic nanoclusters is presented. The foundations and limitations of the proposed models are discussed and perspectives for extended treatments are given. Additionally, supported on a compilation of the asymptotic behaviour of the properties towards bulk conditions, new results concerned with the operational meaning of the thermodynamic limit are also presented. Some topics are complemented with link references to on-line animations that provide a visualisation of the focused behaviours. The simulations were carried out by molecular dynamics on KCl, NaCl, LiCl and NaI clusters.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2010.01.005