Structural transitions and dipole moment of water clusters (H2O)(n=4-100)

The Journal of Chemical Physics
Julián Gelman-ConstantinHoracio R Corti

Abstract

The properties of water clusters (H(2)O)(n) over a broad range of sizes (n=4-100) were studied by microcanonical parallel tempering Monte Carlo and replica exchange molecular dynamics simulations at temperatures between 20 and 300 K, with special emphasis in the understanding of relation between the structural transitions and dipole behavior. The effect of the water interaction potential was analyzed using six nonpolarizable models, but more extensive calculations were performed using the TIP4P-ice water model. We find that, in general, the dipole moment of the cluster increases significantly as the cluster melts, suggesting that it could be used to discriminate between the solidlike and liquidlike phases. The effect of a moderate electric field on the cluster heat capacity and total dipole moment was found to be negligible.

References

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Citations

Jan 15, 2014·The Journal of Chemical Physics·E Curotto, Massimo Mella
Nov 12, 2013·The Journal of Chemical Physics·Pablo E VidelaD Laria
Mar 26, 2015·Physical Chemistry Chemical Physics : PCCP·Aleš Vítek, René Kalus
Oct 12, 2012·Langmuir : the ACS Journal of Surfaces and Colloids·Taeil YiSeth Lichter
May 29, 2012·The Journal of Physical Chemistry. a·Krzysztof DobekDariusz Komar
Apr 6, 2011·The Journal of Physical Chemistry. B·Glen L Holden, David L Freeman
Mar 21, 2019·Physical Chemistry Chemical Physics : PCCP·Jordan Dorrell, Livia B Pártay
Jul 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Erika Tiemi SatoHerculano Martinho

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Software Mentioned

TIP3P
mPTMC
MD

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