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 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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Alder, B. J. and Wainwright, T. E., “Studies in Molecular Dynamics. I. General Method,”J. Chem. Phys.,31, 459 (1959).
Alder, P.M., “Porous Media: Geometry and Transport,” Butterworth-Heinemann, Boston (1992).
Allen, M. P. and Tildesley, D. J., “Computer Simulation of Liquids,” Clarendon, Oxford (1987).
Aoki, K., Yokoyama, S., Kusakabe, K. and Morooka, S., “Preparation of Supported Palladium Membrane and Separation of Hydrogen,”Korean J. Chem. Eng.,13, 530 (1996).
Dullien, F. A. L., “Porous Media: Fluid Transport and Pore Structure,” Academic, New York(1992).
Gubbins, K. E. and Quirke, V., “Molecular Simulation and Industrial Applications: Methods, Examples and Prospects,” Gordon and Breach, London (1997).
Hansen, J. P. and McDonald, I. R., “Theory of Simple Liquids,” Academic, New York (1976).
MacElroy, J. M. D., “Diffusion in Polymers,” Neogi, P., ed., Marcel Dekker, New York (1996).
Quintanilla, J. and Torquato, S., “Microstructure Functions for a Model of Statistically Inhomogeneous Random Media,”Phys. Rev. E,55, 1558 (1997).
Reed, T. M. and Gubbins, K. E., “Applied Statistical Mechanics,” McGraw-Hill, New York (1973).
Rintoul, M. D., Torquato, S., Yeong, C., Keane, D. T., Erramili, S., Jun, Y. N. and Dabbs, D. M., “Structure and Transport Properties of a Porous Magnetic Gel Via X-Ray Microtomography,”Phys. Rev. E,54, 2663 (1996).
Suh, S.-H., Min, W.-K. and Kim, S.-C., “Molecular Simulation Studies for Knudsen Diffusion in the Overlapping Sphere Pore Model,”HWAHAK KONGHAK,37, 557 (1999).
Suh, S.-H., Min, W.-K. and MacElroy, J. M. D., “Simulation Studies for Porosity and Specific Surface Area in the Penetrable-Concentric-Shell Model Pore,”Bull. Korean Chem. Soc.,20, (in press).
Torquato, S., Lu, B. and Rubinstein J., “Nearest-Neighbor Distribution Functions in Many-Body Systems,”Phys. Rev. A,41, 2059 (1990).
Torquato, S. and Avellaneda, M., “Diffusion and Reaction in Heterogeneous Media: Pore Size Distribution, Relaxation Times, and Mean Survival Time,”J. Chem. Phys.,95, 6477 (1991).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Suh, SH., Min, WK., Chihaia, V. et al. Simulation studies of nearest-neighbor distribution functions and related structural properties for hard-sphere systems. Korean J. Chem. Eng. 17, 351–356 (2000). https://doi.org/10.1007/BF02699052
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF02699052