Vapour-liquid equilibrium of the square-well fluid of variable range via a hybrid simulation approach

Fernando Del Rio, Edgar Ávalos, Rodolfo Espíndola, Luis F. Rull, George Jackson, Santiago Lago

研究成果: Article査読

92 被引用数 (Scopus)

抄録

The equilibrium between vapour and liquid in a square-well system has been determined by a hybrid simulation approach combining chemical potentials calculated via the Gibbs ensemble Monte Carlo technique with pressures calculated by the standard NVT Monte Carlo method. The phase equilibrium was determined from the thermodynamic conditions of equality of pressure and chemical potential between the two phases. The results of this hybrid approach were tested by independent NPT and μPT calculations and are shown to be of much higher accuracy than those of conventional GEMC simulations. The coexistence curves, vapour pressures and critical points were determined for SW systems of interaction ranges λ = 1.25, 1.5, 1.75 and 2. The new results show a systematic dependence on the range λ, in agreement with results from perturbation theory where previous work had shown more erratic behaviour.

本文言語English
ページ(範囲)2531-2546
ページ数16
ジャーナルMolecular Physics
100
15
DOI
出版ステータスPublished - 2002 8 10
外部発表はい

ASJC Scopus subject areas

  • 生物理学
  • 分子生物学
  • 凝縮系物理学
  • 物理化学および理論化学

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