密度泛函理论在非极性纯流体表面性质研究中的应用Study on Surface Properties for Non-polar Fluids with Density Functional Theory

作者：吴畏; 陆九芳; 付东; 刘金晨; 李以圭

来源：Chinese Journal of Chemical Engineering, 2004, 12(2): 256-262.

• density functional theory
• surface tension
• density profile
• pure non-polar fluids

The density functional theory, simplified by the local density approximation and mean-field approximation, is applied to study the surface properties of pure non-polar fluids. A reasonable long rang correction is adopted to avoid the truncation of the potential. The perturbation theory is applied to establish the equation for the phase equilibrium, in which the hard-core chain fluid is as the reference fluid and the Yukawa potential is used as the perturbation term. Three parameters, ε/k, d and ms, are regressed from the vapor-liquid equilibria, and the surface properties, including density profile, surface tension and local surface tension profile are predicted with these parameters.

• 单位
  清华大学