H-bond patterns and structure distributions of water octamer (H2O)8 at finite temperatures
Chemical Physics Letters Volume 427 Issue 1-3
Page 215-220
published_at 2006-08-18
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| File | |
| Title ( eng ) |
H-bond patterns and structure distributions of water octamer (H2O)8 at finite temperatures
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| Creator |
Miyake Toshiko
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| Source Title |
Chemical Physics Letters
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| Volume | 427 |
| Issue | 1-3 |
| Start Page | 215 |
| End Page | 220 |
| 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.
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| NDC |
Chemistry [ 430 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
Elsevier
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| Date of Issued | 2006-08-18 |
| Rights |
Copyright (c) 2006 Elsevier Ltd.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0009-2614
[DOI] 10.1016/j.cplett.2006.06.077
[NCID] AA00602122
[DOI] http://dx.doi.org/10.1016/j.cplett.2006.06.077
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