Pieprzyk Sławomir, Yuste Santos B, Santos Andrés, de Haro Mariano López, Brańka Arkadiusz C
Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland.
Departamento de Física and Instituto de Computación Científica Avanzada (ICCAEx), Universidad de Extremadura, Badajoz E-06006, Spain.
Phys Rev E. 2021 Aug;104(2-1):024128. doi: 10.1103/PhysRevE.104.024128.
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]2470-004510.1103/PhysRevE.101.012117. The so-called rational-function approximation method and an approach combining accurate molecular dynamics simulation data, the pole structure representation of the total correlation functions, and the Ornstein-Zernike equation are considered. The density, composition, and size-ratio dependencies of the leading poles of the Fourier transforms of the total correlation functions h_{ij}(r) of such mixtures are presented, those poles accounting for the asymptotic decay of h_{ij}(r) for large r. Structural crossovers, in which the asymptotic wavelength of the oscillations of the total correlation functions changes discontinuously, are investigated. The behavior of the structural crossover lines as the size ratio and densities of the two species are changed is also discussed.
作为前文[S. Pieprzyk等人，《物理评论E》101, 012117 (2020)]2470 - 004510.1103/PhysRevE.101.012117的后续研究，我们探讨了二元加和硬球混合物的结构特性。我们考虑了所谓的有理函数近似方法，以及一种将精确分子动力学模拟数据、总关联函数的极点结构表示和奥恩斯坦 - 泽尔尼克方程相结合的方法。给出了此类混合物总关联函数h_{ij}(r)的傅里叶变换的主导极点的密度、组成和尺寸比依赖性，这些极点决定了h_{ij}(r)在r较大时的渐近衰减。研究了结构转变，即总关联函数振荡的渐近波长发生不连续变化的情况。还讨论了结构转变线随两种物质的尺寸比和密度变化的行为。
