Simulations of vapor water clusters at vapor-liquid equilibrium
The Gibbs-ensemble Monte Carlo methods based on the extended single point charge [H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987)] potential-energy surface have been used to study the clustering of vapor phase water under vapor-liquid equilibrium conditions bet...
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Published in | The Journal of chemical physics Vol. 123; no. 2; p. 24504 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United States
08.07.2005
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Online Access | Get more information |
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Summary: | The Gibbs-ensemble Monte Carlo methods based on the extended single point charge [H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987)] potential-energy surface have been used to study the clustering of vapor phase water under vapor-liquid equilibrium conditions between 300 and 600 K. It is seen that the number of clusters, as well as the cluster size, increase with temperature. This is primarily due to the increase in vapor density that accompanies the temperature increase at equilibrium. In addition, due to entropic effects, the percentage of clusters that have linear (or open) topologies increases with temperature and dominates over the minimum-energy cyclic topologies at the temperatures studied here. These results are insensitive to the number of molecules used in the simulations and the criterion used to define a water cluster. |
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ISSN: | 0021-9606 |
DOI: | 10.1063/1.1953532 |