论文标题
添加二元硬球混合物的结构特性
Structural properties of additive binary hard-sphere mixtures
论文作者
论文摘要
提出了一种获得添加二进制硬球混合物的结构特性的方法。这种方法是对最近用于单一组分硬球体流体的一种非平凡的概括[S. Pieprzyk，A。C.Brańka和D.M.Heyes，物理。 Rev. E 95，062104（2017）]结合了准确的分子动力学仿真数据，总相关函数的极点结构表示以及Ornstein-zernike方程。与本方案获得的直接相关函数与从Percus-Yevick（Py）闭合和所谓的有理功能近似（RFA）得出的直接相关函数的比较。还解决了总相关函数的傅立叶变换和混合物的对相关函数的衰减的密度依赖性，并将其与两个理论近似值的预测进行了比较。发现本方案的结果与RFA的结果之间的总体一致性非常好，因此可以安全地使用后者（对PY近似的改进）可以很好地预测远距离交叉，包括结构性交叉，具有添加性二元硬球混合物的相关功能。
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C. Brańka, and D. M. Heyes, Phys. Rev. E 95, 062104 (2017)], combines accurate molecular-dynamics simulation data, the pole structure representation of the total correlation functions, and the Ornstein-Zernike equation. A comparison of the direct correlation functions obtained with the present scheme with those derived from theoretical results stemming from the Percus-Yevick (PY) closure and the so-called rational-function approximation (RFA) is performed. The density dependence of the leading poles of the Fourier transforms of the total correlation functions and the decay of the pair correlation functions of the mixtures are also addressed and compared to the predictions of the two theoretical approximations. A very good overall agreement between the results of the present scheme and those of the RFA is found, thus suggesting that the latter (which is an improvement over the PY approximation) can safely be used to predict reasonably well the long-range behavior, including the structural crossover, of the correlation functions of additive binary hard-sphere mixtures.
