MULTIDIMENSIONAL ENTROPY SAMPLING MONTE-CARLO METHOD AND FREE-ENERGY LANDSCAPE OF AR-13

Authors
CHEN GH WU GW
Citation
Gh. Chen et Gw. Wu, MULTIDIMENSIONAL ENTROPY SAMPLING MONTE-CARLO METHOD AND FREE-ENERGY LANDSCAPE OF AR-13, Chemical physics letters, 281(4-6), 1997, pp. 343-351
Citations number
24
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
281
Issue
4-6
Year of publication
1997
Pages
343 - 351
Database
ISI
SICI code
0009-2614(1997)281:4-6<343:MESMMA>2.0.ZU;2-D
Abstract
A multi-dimensional entropy sampling Monte Carlo method is proposed an d implemented to evaluate directly the entropy of a 13-atom argon clus ter (Ar-13). The Helmholtz free energy of the cluster is obtained and expressed as a function of the cluster's energy E and radius of gyrati on R-gy at several temperatures. A transition zone where the accessibl e range of R-gy varies rapidly is found to be the coexistence region o f the solid-like and liquid-like structures. (C) 1997 Elsevier Science B.V.