关键词: 表面性质;密度函数理论;无极性流体;表面张力;分子模拟技术

Abstract: 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, elk, 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.

Key words: density functional theory, surface tension, density profile, pure non-polar fluids