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Simulation Studies of Nearest-Neighbor Distribution Functions and Related Structural Properties for Hard-Sphere Systems

Soong-Hyuck Suh^† Woong-Ki Min Viorel Chihaia Jae-Wook Lee¹ Soon-Chul Kim²

Department of Chemical Engineering, Keimyung University, Taegu 704-701, Korea ¹Department of Chemical Engineering, Seonam University, Namwon 590-170, Korea ²Department of Physics, Andong National University, Andong 760-749, Korea

Korean Journal of Chemical Engineering, May 2000, 17(3), 351-356(6), 10.1007/BF02699052

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Abstract

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 Camahan-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.

Keywords

Molecular Dynamics Simulations Nearest-Neighbor Distribution Exclusion Probability Function

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