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Structure of interparticle space in great noncrystalline packings of Lennard-Jones atoms and its influence on diffusional mobility of admixture particles

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Abstract

Models of 100,000 atoms interacting with Lennard-Jones potential have been constructed using the Monte Carlo method at different densities and temperatures. In these models, the structure of empty space is investigated in which the test particle with a diameter smaller than the diameter of matrix atoms can move. The percolation thresholds, when “infinite” cavities penetrating all model space arise, are found. A change of density and temperature of matrix preparation leads to a non trivial redistribution of volume between cavities of different type. By the method of molecular dynamics it is found that the usual (Einsteinian) law of diffusion is established rather quickly, on average. However, the laws for test particles moving in cavities of different type are more complex and specific to each kind of cavities. It should result in different course of chemical reaction in different local areas of a matrix.

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Authors and Affiliations

  1. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Science, Novosibirsk

    V. P. Voloshin & Yu. I. Naberukhin

Authors
  1. V. P. Voloshin
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  2. Yu. I. Naberukhin
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Original Russian Text Copyright © 2005 by V. P. Voloshin and Yu. I. Naberukhin

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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 2, pp. 273–283, March–April, 2005.

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Voloshin, V.P., Naberukhin, Y.I. Structure of interparticle space in great noncrystalline packings of Lennard-Jones atoms and its influence on diffusional mobility of admixture particles. J Struct Chem 46, 264–275 (2005). https://doi.org/10.1007/s10947-006-0040-2

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  • DOI: https://doi.org/10.1007/s10947-006-0040-2

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