Fantoni Riccardo, Santos Andrés
Dipartimento di Scienze dei Materiali e Nanosistemi, Università Ca' Foscari Venezia, Calle Larga S. Marta DD2137, I-30123 Venezia, Italy.
Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Apr;87(4):042102. doi: 10.1103/PhysRevE.87.042102. Epub 2013 Apr 3.
A recently proposed rational-function approximation [Phys. Rev. E 84, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of multicomponent nonadditive hard-sphere mixtures near a planar nonadditive hard wall. The theory is assessed by comparison with NVT Monte Carlo simulations of binary mixtures with a size ratio 1:3 in three possible scenarios: a mixture with either positive or negative nonadditivity near an additive wall, an additive mixture with a nonadditive wall, and a nonadditive mixture with a nonadditive wall. It is observed that, while the theory tends to underestimate the local densities at contact (especially in the case of the big spheres) it captures very well the initial decay of the densities with increasing separation from the wall and the subsequent oscillations.
最近提出的一种用于非加和硬球结构性质的有理函数近似方法[《物理评论E》84, 041201 (2011)]被用于（在拉普拉斯空间中）解析地评估多组分非加和硬球混合物在平面非加和硬壁附近的局部密度分布。通过与尺寸比为1:3的二元混合物在三种可能情况下的NVT蒙特卡罗模拟进行比较来评估该理论：在加和壁附近具有正或非加和性的混合物、具有非加和壁的加和混合物以及具有非加和壁的非加和混合物。可以观察到，虽然该理论往往会低估接触处的局部密度（特别是在大球体的情况下），但它很好地捕捉到了密度随着与壁的距离增加而产生的初始衰减以及随后的振荡。
