Equation of state and liquid-vapor equilibrium of polarizable Stockmayer fluids

Adrián Rocha-Ichante, Fernando Del Río, Edgar Ávalos

研究成果: Article査読

抄録

In this work we develop the concept of an effective potential to obtain the equation of state of polarizable Stockmayer (PSM) fluids. This potential consists of a Lennard-Jones function with appropriate energy and distance parameters that depend on the reduced dipolar moment μ * and polarizability α *. The approach deals accurately with polarizable SM fluids with μ * ≤2.0 and α * ≤0.1. However, prediction of second virial coefficients is reliable up to μ * ≤4.0. When the low-density sphericalized potential is used at moderate and large densities, the effect of the dipole-dipole attraction is overestimated in agreement with an effect previously found in the literature. This effect can be traced back to a frustration mechanism due to the interaction between three and more dipoles. We propose a model to account for this frustration effect and are able to reproduce the vapor-liquid equilibrium of polarizable SM fluids in agreement with simulated results from the literature. Molecular dynamics simulations were carried out to show that the effective SM fluid has a radial distribution function very close to that of the true SM system.

本文言語English
論文番号224301
ジャーナルJournal of Chemical Physics
133
22
DOI
出版ステータスPublished - 2010 12 14
外部発表はい

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

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