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Journal of Chemical Physics / Volume 135 / Issue 24 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 135, 244505 (2011); http://dx.doi.org/10.1063/1.3672063 (13 pages)

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

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

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(Received 14 August 2011; accepted 5 December 2011; published online 29 December 2011)

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

Article Outline

  1. INTRODUCTION
  2. THEORY
    1. Review of classical nucleation theory
    2. Nucleation in presence of charged species: the Thomson model
    3. The mean first passage time method
    4. The TIP4P/2005 water model
  3. COMPUTATIONAL DETAILS
  4. RESULTS AND DISCUSSION
    1. Finite-size effects
    2. Influence of thermostats
    3. Effect of charged species
  5. CONCLUSIONS AND FUTURE WORK

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KEYWORDS and PACS

Keywords

condensation, drops, molecular clusters, molecular dynamics method, nucleation, solvation, water

PACS

  • 64.60.Q-

    Nucleation

  • 36.40.-c

    Atomic and molecular clusters

  • 64.70.fm

    Thermodynamics studies of evaporation and condensation

  • 61.20.Ja

    Computer simulation of liquid structure

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3672063

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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