Molecular dynamics simulations of vapor/liquid coexistence using the nonpolarizable water models

Ryuji Sakamaki, Amadeu K. Sum, Tetsu Narumi, Kenji Yasuoka

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

The surface tension, vapor-liquid equilibrium densities, and equilibrium pressure for common water models were calculated using molecular dynamics simulations over temperatures ranging from the melting to the critical points. The TIP4P/2005 and TIP4P-i models produced better values for the surface tension than the other water models. We also examined the correlation of the data to scaling temperatures based on the critical and melting temperatures. The reduced temperature (TTc) gives consistent equilibrium densities and pressure, and the shifted temperature T (Tc, exp - T c, sim) gives consistent surface tension among all models considered in this study. The modified fixed charge model which has the same Lennard-Jones parameters as the TIP4P-FQ model but uses an adjustable molecular dipole moment is also simulated to find the differences in the vapor-liquid coexistence properties between fixed and fluctuating charge models. The TIP4P-FQ model (2.72 Debye) gives the best estimate of the experimental surface tension. The equilibrium vapor density and pressure are unaffected by changes in the dipole moment as well as the surface tension and liquid density.

Original languageEnglish
Article number124708
JournalJournal of Chemical Physics
Volume134
Issue number12
DOIs
Publication statusPublished - 2011 Mar 28

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Surface Tension
Molecular Dynamics Simulation
Molecular dynamics
Vapors
vapors
molecular dynamics
Temperature
Water
Surface tension
Computer simulation
Liquids
liquids
interfacial tension
water
simulation
Freezing
Dipole moment
Vapor Pressure
Pressure
dipole moments

ASJC Scopus subject areas

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

Cite this

Molecular dynamics simulations of vapor/liquid coexistence using the nonpolarizable water models. / Sakamaki, Ryuji; Sum, Amadeu K.; Narumi, Tetsu; Yasuoka, Kenji.

In: Journal of Chemical Physics, Vol. 134, No. 12, 124708, 28.03.2011.

Research output: Contribution to journalArticle

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