Barrier properties of k-mer packings

N. Lebovka, S. Khrapatiy, Vygornitskyi, and N. Pivovarova

Physica A: Statistical Mechanics and its Applications, 2014, vol. 408, issue C, 19-27

Abstract: This work discusses numerical studies of the barrier properties of k-mer packings by the Monte Carlo method. The studied variants of regular and non-regular arrangements on a square lattice included models of random sequential adsorption (RSA) and random deposition (RD). The discrete problem of diffusion through the bonds of a square lattice was considered. The k-mers were perfectly oriented perpendicular to the diffusion direction and blocked certain fraction of bonds fb against diffusion. The barrier efficiency was estimated by calculation of the ratio D/Do where D is diffusion coefficient in direction perpendicular to the orientation of k-mers and Do is the same value for diffusion on the square lattice without blocked bonds, i.e., at fb=0. The value of k varied from 1 to 512 and different lattice sizes up to L=8192 lattice units were used. For dense packings (p=1), the obtained D/Do versus fb dependences deviated from the theoretical prediction of effective medium (EM) theory and deviation was the most obvious for the regular non-staggered arrangement. For loose RSA and RD packings, the percolation like-behavior of D/Do with threshold at fb=p∞ was observed and the data evidenced that their barrier properties at large values of k may be more effective than those of some dense packings. Such anomalous behavior can reflect the details of k-mer spatial organization (aggregation) and structure of pores in RD and RSA packings. The contradictions between simulation data and predictions of EM theory were also discussed.

Keywords: k-mers; Barrier; Diffusion coefficient; Packing density; Random deposition; Random sequential adsorption (search for similar items in EconPapers)
Date: 2014
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:408:y:2014:i:c:p:19-27

DOI: 10.1016/j.physa.2014.04.019

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