Structural transitions and dipole moment of water clusters (H2 O) n=4-100

Julián Gelman-Constantin, Marcelo Carignano, Igal Szleifer, Ernesto J. Marceca, Horacio R. Corti

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

The properties of water clusters (H2 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.

Original languageEnglish
Article number024506
JournalJournal of Chemical Physics
Volume133
Issue number2
DOIs
Publication statusPublished - 14 Jul 2010
Externally publishedYes

Fingerprint

Dipole moment
dipole moments
moments
Water
water
Ice
Tempering
Molecular Dynamics Simulation
Specific heat
tempering
Molecular dynamics
Hot Temperature
replicas
Electric fields
ice
Temperature
Computer simulation
specific heat
dipoles
molecular dynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Structural transitions and dipole moment of water clusters (H2 O) n=4-100. / Gelman-Constantin, Julián; Carignano, Marcelo; Szleifer, Igal; Marceca, Ernesto J.; Corti, Horacio R.

In: Journal of Chemical Physics, Vol. 133, No. 2, 024506, 14.07.2010.

Research output: Contribution to journalArticle

Gelman-Constantin, Julián ; Carignano, Marcelo ; Szleifer, Igal ; Marceca, Ernesto J. ; Corti, Horacio R. / Structural transitions and dipole moment of water clusters (H2 O) n=4-100. In: Journal of Chemical Physics. 2010 ; Vol. 133, No. 2.
@article{711c291fcf62422ba0783a875cdc8540,
title = "Structural transitions and dipole moment of water clusters (H2 O) n=4-100",
abstract = "The properties of water clusters (H2 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.",
author = "Juli{\'a}n Gelman-Constantin and Marcelo Carignano and Igal Szleifer and Marceca, {Ernesto J.} and Corti, {Horacio R.}",
year = "2010",
month = "7",
day = "14",
doi = "10.1063/1.3455716",
language = "English",
volume = "133",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "2",

}

TY - JOUR

T1 - Structural transitions and dipole moment of water clusters (H2 O) n=4-100

AU - Gelman-Constantin, Julián

AU - Carignano, Marcelo

AU - Szleifer, Igal

AU - Marceca, Ernesto J.

AU - Corti, Horacio R.

PY - 2010/7/14

Y1 - 2010/7/14

N2 - The properties of water clusters (H2 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.

AB - The properties of water clusters (H2 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.

UR - http://www.scopus.com/inward/record.url?scp=77955756742&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77955756742&partnerID=8YFLogxK

U2 - 10.1063/1.3455716

DO - 10.1063/1.3455716

M3 - Article

VL - 133

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

M1 - 024506

ER -