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A molecular dynamics study of water nucleation using the TIP4P/2005 model

Source: J. Chem. Phys. 135, 244505 (2012); http://dx.doi.org/10.1063/1.3672063

Published 29 December 2011

KEYWORDS and PACS
Keywords
PACS
  • 64.60.Q-
    Nucleation in phase transitions
  • 36.40.-c
    Atomic and molecular clusters
  • 64.70.fm
    Thermodynamics studies of evaporation and condensation
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2011
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PUBLICATION DATA
ISSN:
1553-9628 (online)
Publisher:
AIP is a member of CrossRef AIP
Alejandro Pérez and Angel Rubio
Nano-bio Spectroscopy Group and ETSF Scientific Development Center, Department of Materials Science, Faculty of Chemistry, University of the Basque Country (UPV/EHU), Centro Joxe Mari Korta, Avenida de Tolosa 72, E-20018 Donostia-San Sebastián, Spain
Extensive molecular dynamics simulations were conducted using the TIP4P/2005 water model of Abascal and Vega [J. Chem. Phys. 123, 234505 (2005)] to investigate its condensation from supersaturated vapor to liquid at 330 K. The mean first passage time method [J. Wedekind, R. Strey, and D. Reguera, J. Chem. Phys. 126, 134103 (2007); L. S. Bartell and D. T. Wu, 125, 194503 (2006)] was used to analyze the influence of finite size effects, thermostats, and charged species on the nucleation dynamics. We find that the Nosé–Hoover thermostat and the one proposed by Bussi et al. [J. Chem. Phys. 126, 014101 (2007)] give essentially the same averages. We identify the maximum thermostat coupling time to guarantee proper thermostating for these simulations. The presence of charged species has a dramatic impact on the dynamics, inducing a marked change towards a pure growth regime, which highlights the importance of ions in the formation of liquid droplets in the atmosphere. It was found a small but noticeable sign preference at intermediate cluster sizes (between 5 and 30 water molecules) corresponding mostly to the formation of the second solvation shell around the ion. The TIP4P/2005 water model predicts that anions induce faster formation of water clusters than cations of the same magnitude of charge. ©2011 American Institute of Physics
History: Received 14 August 2011; accepted 5 December 2011; published 29 December 2011
Digital Object Identifier: http://dx.doi.org/10.1063/1.3672063

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