硬壁狭缝中硬球流体的密度泛函理论研究

用Rosenfeld密度泛函理论对由两平行硬墙约束的硬球流体系统进行了研究,计算了不同墙距离之间硬球流体的密度分布。结果表明,靠近狭缝,硬球流体的密度最大;在距硬壁一个分子直径附近也出现一个密度极大值;在两硬壁的中间位置,流体的密度较小且变化平缓。虽然该研究采用的模型及研究对象与前人有所不同,但计算结果与文献中的蒙特卡罗模拟结果基本一致。

Density functional theory study of hard sphere fluids in a rough slit pore

A hard sphere fluid confined between two rough walls was studied theoretically by Rosenfeld density functional theory.The density distribution of the hard sphere fluid with various distances to the pore-wall was calculated.The results indicate that the hard sphere fluid shows the highest density in the vicinity of the slit pore,and a maximum density emerges at the distance of a molecular diameter to the wall.But at positions between the two walls,the fluid exhibits lower densities,and varies gradually.Though the model applied and the object investigated differ from those in former literatures,the calculation results conform to those performed by Monte Carlo simulation.