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Pore structure study by computer simulation of dense and loose packings of spherical particles

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Abstract

Packings of spherical particles modeling monodisperse silica gels of varying density are constructed by the Monte Carlo method. Each model contains 8000 particles in a cube with periodic boundary conditions. Models with densities (extents of space filling) η = 0.59 and η = 0.37 were studied in detail. For quantitative analysis of the structure of empty interparticle space, Voronoi-Delaunay geometrical constructions are used. By analogy with the mercury porosimetry method, the “intrusion” curves, indicating the fraction of the pore volume accessible for a probe of the given size are built. The results of a standard analysis of these curves and the real arrangement of interparticle space in these models are discussed. The approach using the numerical simulation and the geometrical method suggested for model analysis is a promising trend in structural studies of porous materials.

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Authors and Affiliations

  1. Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Russia

    V. P. Voloshin, N. N. Medvedev, V. B. Fenelonov & V. N. Parmon

  2. Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Russia

    V. P. Voloshin, N. N. Medvedev, V. B. Fenelonov & V. N. Parmon

Authors
  1. V. P. Voloshin
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  2. N. N. Medvedev
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  3. V. B. Fenelonov
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  4. V. N. Parmon
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Voloshin, V.P., Medvedev, N.N., Fenelonov, V.B. et al. Pore structure study by computer simulation of dense and loose packings of spherical particles. J Struct Chem 40, 554–562 (1999). https://doi.org/10.1007/BF02700718

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  • DOI: https://doi.org/10.1007/BF02700718

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