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ID 17050
file
creator
Miyake, Toshiko
NDC
Chemistry
abstract
The NVT ensemble of water octamer is divided into the configurational subsets, which correspond to the topology-distinct H-bond patterns, and the relative molar Helmholtz energies of the H-bond patterns are evaluated. The method is based on the combination of standard Monte Carlo techniques with defined H-bond patterns. The structure distributions of water octamers at 200 and 300 K are presented based on the H-bond patterns instead of the ‘inherent structures'. The thermodynamically favored structures of water octamer, which are energetically favored and readily feasible (entropy-favored for cluster formation), are presented.
journal title
Chemical Physics Letters
volume
Volume 427
issue
Issue 1-3
start page
215
end page
220
date of issued
2006-08-18
publisher
Elsevier
issn
0009-2614
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2006 Elsevier Ltd.
relation is version of URL
http://dx.doi.org/10.1016/j.cplett.2006.06.077
department
Graduate School of Science