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

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

研究成果: Article査読

47 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号124708
ジャーナルJournal of Chemical Physics
134
12
DOI
出版ステータスPublished - 2011 3月 28

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

フィンガープリント

「Molecular dynamics simulations of vapor/liquid coexistence using the nonpolarizable water models」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル