Revisiting the wetting behavior of solid surfaces by water-like models within a density functional theory

Authors

DOI:

https://doi.org/10.5488/cmp.27.13604

Keywords:

water, graphite, density functional, wetting, adsorption

Abstract

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with non-associative square-well attraction parametrized by Clark et al. [Mol. Phys., 2006, 104, 3561] are considered. The fluid-solid potential is assumed to have a 10-4-3 functional form. The growth of water film on the substrate upon changing the chemical potential is described. The wetting and prewetting critical temperatures, as well as the prewetting phase diagram are evaluated for different fluid-solid attraction strength from the analysis of the adsorption isotherms. Moreover, the temperature dependence of the contact angle is obtained from the Young equation. It yields estimates for the wetting temperature as well. Theoretical findings are compared with experimental results and in a few cases with data from computer simulations. The theory is successful and quite accurate in describing the wetting temperature and contact angle changes with temperature for different values of fluid-substrate attraction. Moreover, the method provides an easy tool to study other associating fluids on solids of importance for chemical engineering, in comparison with laboratory experiments and computer simulations.

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2024-03-28

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Vol. 27 No. 1 (2024): Special issue “Computer Simulations of Soft Matter”

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[1]
A. Kozina, M. Aguilar, O. Pizio, and S. Sokołowski, “Revisiting the wetting behavior of solid surfaces by water-like models within a density functional theory”, Condens. Matter Phys., vol. 27, no. 1, p. 13604, Mar. 2024, doi: 10.5488/cmp.27.13604.

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