Hard sphere mixtures near a hard wall
Hard sphere mixtures near a hard wall
复制标题
硬壁附近的硬球混合物
DOI：
10.1080/00268979809483175
复制
发表时间：
1998
影响因子：
1.7
通讯作者：
Kwong‐Yu Chan
中科院分区：
文献类型：
--
作者：
J. Noworyta;D. Henderson;S. Sokołowski;Kwong‐Yu Chan
用巨正则系综法(GCE)、一阶和二阶Percus-Yevick理论、标度粒子理论(SPT)和密度泛函理论(DFT)研究了不同密度下直径比为3：5和1：3的硬球。一般来说，一阶Percus-Yevick(PY1)理论计算结果的密度分布比GCE模拟结果要小。二阶Percus-Yevick(PY2)和DFT的计算结果与模拟结果吻合较好。PY2理论似乎比DFT更准确，但在计算上要求更高。
Hard spheres with ratios of diameters of 3:5 and 1:3 and at various densities are studied by means of grand canonical ensemble (GCE) simulations, first- and second-order Percus—Yevick theory, scaled particle theory (SPT) and density functional theory (DFT). Generally, but not always, the density profiles of the first-order Percus—Yevick (PY1) theory results are smaller at contact than the GCE simulation results. The second-order Percus—Yevick (PY2) and DFT results are in much better agreement with the simulations. PY2 theory seems to be more accurate than DFT but is much more demanding computationally.