CIESC Journal

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带电硬哑铃流体的分子热力学

秦原; 刘洪来; 胡英   

  1. Department of Chemistry, East China University of Science and Technology, Shanghai 200237,
    China
  • 收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:2001-12-28 发布日期:2001-12-28
  • 通讯作者: 秦原

Molecular Thermodynamics of Charged Hard-Dumbbell Fluids

QIN Yuan; LIU Honglai; HU Ying   

  1. Department of Chemistry, East China University of Science and Technology, Shanghai 200237,
    China
  • Received:1900-01-01 Revised:1900-01-01 Online:2001-12-28 Published:2001-12-28
  • Contact: QIN Yuan

摘要: Chemical potentials of charged hard-dumbbell fluids are obtained by Monte Carlo simulations
using Widom’s test-particle method, corresponding compressibility factors are achieved by
integration of chemical potentials at different densities. A molecular thermodynamic model
is also developed for these charged hard-dumbbell fluids where the residual Helmholtz
function is composed of two terms: a reference term responsible for the charged hard
spheres and a bonding contribution measuring the sticky interactions between positive and
negative hard ions.Model predictions are in good agreement with simulationresults.

关键词: 带电硬哑铃流体;分子热力学;蒙特卡洛模拟;化学势能;流体力学

Abstract: Chemical potentials of charged hard-dumbbell fluids are obtained by Monte Carlo simulations
using Widom’s test-particle method, corresponding compressibility factors are achieved by
integration of chemical potentials at different densities. A molecular thermodynamic model
is also developed for these charged hard-dumbbell fluids where the residual Helmholtz
function is composed of two terms: a reference term responsible for the charged hard
spheres and a bonding contribution measuring the sticky interactions between positive and
negative hard ions.Model predictions are in good agreement with simulationresults.

Key words: Monte Carlo simulation, molecular thermodynamics, charged hard-dumbbell fluid