Simulation studies of nearest-neighbor distribution functions and related structural properties for hard-sphere systems
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Molecular dynamics simulations have been carried out to investigate nearest-neighbor distribution functions and closely related quantities for the system of hard-spheres. The nearest-neighbor distribution function and the exclusion probability function were computed to examine the density dependence on the structural ‘void’ and ‘particle’ properties. Simulation results were used to access the applicabilities of various theoretical predictions based on the scaled-particle theory, the Percus-Yevick equation, and the Carnahan-Starling approximation. For lower density systems the three different approximations give the nearest-neighbor distribution functions which are very close to one another and also to the resulting simulation data. Among those theoretical predictions, the Carnahan-Starling approximation gives remarkably good agreement with the simulation data even for higher density systems. Also calculated is the nth moment of the nearest-neighbor distribution functions, in which the corresponding length scale is directly related to the measurement of the characteristic pore-size distribution.
Key wordsMolecular Dynamics Simulation Nearest-Neighbor Distribution Exclusion Probability Function
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