Structural properties of additive binary hard-sphere mixtures. II. Asymptotic behavior and structural crossovers.

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.

[1]  S. B. Yuste,et al.  Structural and thermodynamic properties of hard-sphere fluids. , 2020, The Journal of chemical physics.

[2]  S. B. Yuste,et al.  Structural properties of additive binary hard-sphere mixtures. , 2020, Physical review. E.

[3]  S. B. Yuste,et al.  Structural properties of the Jagla fluid. , 2018, Physical review. E.

[4]  D. Heyes,et al.  Representation of the direct correlation function of the hard-sphere fluid. , 2017, Physical review. E.

[5]  R. Evans,et al.  Direct observation in 3d of structural crossover in binary hard sphere mixtures. , 2016, The Journal of chemical physics.

[6]  A. Giacometti,et al.  From polymers to proteins: the effect of side chains and broken symmetry on the formation of secondary structures within a Wang-Landau approach. , 2016, Soft matter.

[7]  Andrés Santos.  A Concise Course on the Theory of Classical Liquids , 2016 .

[8]  Antje Sommer,et al.  Theory Of Simple Liquids , 2016 .

[9]  Marcus N. Bannerman,et al.  DynamO: a free ${\cal O}$(N) general event‐driven molecular dynamics simulator , 2010, Journal of computational chemistry.

[10]  M. N. Bannerman,et al.  DynamO: a free σ(N) general event-driven molecular dynamics simulator , 2011, J. Comput. Chem..

[11]  C. Bechinger,et al.  Experimental observation of structural crossover in binary mixtures of colloidal hard spheres. , 2007, Physical review letters.

[12]  S. B. Yuste,et al.  Alternative Approaches to the Equilibrium Properties of Hard-Sphere Liquids , 2007, 0704.0157.

[13]  M. Dijkstra,et al.  Homogeneous and inhomogeneous hard-sphere mixtures: manifestations of structural crossover , 2005, cond-mat/0504478.

[14]  M. Dijkstra,et al.  Decay of correlation functions in hard-sphere mixtures: structural crossover. , 2004, The Journal of chemical physics.

[15]  P. Tarazona,et al.  The Fisher-Widom line for systems with low melting temperature , 2003 .

[16]  A. Baumketner,et al.  Finite-size dependence of the bridge function extracted from molecular dynamics simulations. , 2001, Physical review. E, Statistical, nonlinear, and soft matter physics.

[17]  M. Dijkstra,et al.  A simulation study of the decay of the pair correlation function in simple fluids , 2000 .

[18]  M. Dijkstra,et al.  Phase diagram of highly asymmetric binary hard-sphere mixtures. , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[19]  H. Posch,et al.  “What is ‘liquid’? Understanding the states of matter” , 1998 .

[20]  S. B. Yuste,et al.  Structure of multi-component hard-sphere mixtures , 1998 .

[21]  W. E. Brown,et al.  RESEARCH NOTE The Fisher-Widom line for a hard core attractive Yukawa fluid , 1996 .

[22]  Denton,et al.  Finite-size effects in molecular dynamics simulations: Static structure factor and compressibility. I. Theoretical method. , 1996, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[23]  Lago,et al.  Location of the Fisher-Widom line for systems interacting through short-ranged potentials. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[24]  D. Hoyle,et al.  Asymptotic decay of correlations in liquids and their mixtures , 1994 .

[25]  D. Hoyle,et al.  Asymptotic decay of liquid structure: oscillatory liquid-vapour density profiles and the Fisher-Widom line , 1993 .

[26]  D. Lévesque,et al.  Perturbation theory for mixtures of simple liquids , 1973 .

[27]  D. Henderson,et al.  Distribution functions of multi-component fluid mixtures of hard spheres , 1972 .

[28]  Tomáš Boublı́k,et al.  Hard‐Sphere Equation of State , 1970 .

[29]  M. Fisher,et al.  Decay of Correlations in Linear Systems , 1969 .

[30]  Joel L. Lebowitz,et al.  Exact Solution of Generalized Percus-Yevick Equation for a Mixture of Hard Spheres , 1964 .