Monte Carlo simulation of selective adsorption in a binary hard-disk mixture on patterned adhesive surfaces

N. Kukarkin; T. Patsahan

doi:10.5488/cmp.29.23802

Authors

N. Kukarkin Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine https://orcid.org/0009-0005-8787-5639
T. Patsahan Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine; Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, 12 S. Bandera Str., 79013 Lviv, Ukraine https://orcid.org/0000-0002-7870-2219

DOI:

https://doi.org/10.5488/cmp.29.23802

Keywords:

hard disks, patterned surface, adsorption selectivity, Monte Carlo simulation

Abstract

Selective adsorption in a two-dimensional model of a binary hard-disk mixture on patterned adhesive surfaces is studied using grand canonical Monte Carlo simulations. The two species have equal diameters and equal bulk chemical potentials, but different attraction strengths to adhesive domains. Thus, affinity-driven selectivity is separated from particle-size asymmetry and unequal chemical potentials. The surface pattern is defined by domain size, domain surface coverage, and ordered or disordered arrangement of circular domains. The results show that selectivity strongly depends on surface geometry, especially at low and intermediate chemical potentials. Domains comparable to the particle size enhance selectivity by forming adsorption regions with large particle–domain overlap, whereas larger domains can provide high selectivity at low chemical potentials. For small domains, further reduction in size can also increase selectivity as the system approaches a uniform attractive surface with corresponding
effective affinity parameters of the species.

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