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Phase behavior of ionic clusters down to nanoscale. A review of recent work
Author(s) -
Rodrigues Pedro C. R.,
Silva Fernandes Fernando M. S.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22263
Subject(s) - nanoclusters , ionic bonding , statistical physics , work (physics) , quantum , molecular dynamics , nanoscopic scale , partition (number theory) , phase (matter) , task (project management) , function (biology) , computer science , chemical physics , physics , nanotechnology , materials science , theoretical physics , ion , quantum mechanics , mathematics , engineering , systems engineering , combinatorics , evolutionary biology , biology
As finding an exact and manageable partition function for nanoclusters is a desirable but, so far, unattainable task, approximated treatments are proposed to explain and predict phase changes and phase coexistence at these size scales. In this article, a review of those approaches is presented, mainly focusing the authors work on the subject. The foundations and limitations of the proposed models are discussed and perspectives for extended treatments are given. The discussions are illustrated with new molecular dynamics simulations of unconstrained NaI and NaCl clusters. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010