A novel prewetting behavior of water adsorbed on solid surfaces modified with tethered chains resulting from a density functional theory

Pizio, Orest; Sokołowski, Stefan

doi:10.1016/j.molliq.2022.119111

Cited by 8 publications

(4 citation statements)

References 70 publications

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“…We have already noted that similarly to our previous works [29,53], the calculations were carried out for the W1 model of Clark et al [58]. The parameters of this model were selected so as to reproduce the experimental bulk liquid-gas phase diagram.…”

Section: Resultsmentioning

confidence: 99%

“…The grafted chains have also a significant impact on the surface phase transitions, such as wetting, layering, and capillary condensation in confined fluids [50][51][52]. As our recent study indicated, the grafted chains are capable not only of quantitatively but also qualititavely influencing the topology of the surface phase diagrams [53].…”

Section: Introductionmentioning

confidence: 91%

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Contact angle of water on a model heterogeneous surface. A density functional approach

Dąbrowska¹,

Pizio²,

Sokołowski³

2022

Condens. Matter Phys.

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We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed molecules can also be a mixture of molecules of different sizes. The presence of pre-adsorbed layer causes geometrical and energetical heterogeneity of the surfaces. Two cases are considered. The pre-adsorbed molecules can either behave like hard-sphere obstacles, or they can also attract the molecules of water. In the first case, an increase of the amount of pre-adsorbed species leads to an increase of the wetting temperature, but this increase does not depend linearly on the amount of obstacles. In the case of obstacles exerting attractive forces on water molecules, the curves describing the dependence between the amount of pre-adsorbed species and the contact angle can exhibit a maximum. In addition, we have also studied how the pre-adsorbed species influence the local densities of gaseous and liquid phases in contact with a modified solid surface.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 91%

Contact angle of water on a model heterogeneous surface. A density functional approach

Dąbrowska¹,

Pizio²,

Sokołowski³

2022

Condens. Matter Phys.

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“…yields a similar accuracy of the description of vapor-liquid bulk coexistence [39]. The mean-field approximation is particularly useful in describing the adsorption of water on solid surfaces and on even more complex substrates formed by solids with, e.g., grafted chains [40,41].…”

Section: Bulk Fluidmentioning

confidence: 94%

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

Kozina,

Aguilar,

Pizio

et al. 2024

Condens. Matter Phys.

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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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“…For example, Clark et al [48] parameterized the water molecule in the form of a multiple-site associating fluid model. They found that the four-site water model well reproduced the phase diagram and was used to predict various phase transitions of water induced by solid surfaces [49][50][51][52][53][54][55]. Similarly, hydrogen fluoride (HF) and alkanol molecules can be modeled through two-site associating fluids with appropriate site strength where the site-site interaction leads to a chainlike conformation in the liquid phase [56,57].…”

Section: Introductionmentioning

confidence: 99%

Role of site–site interaction on the phase equilibria of multiple-site associating fluids in a functionalized slit pore

Mandal,

Singh,

Khan

2023

J. Phys.: Condens. Matter

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Vapor-liquid phase equilibria for multiple sites associating fluids with different associating strengths are investigated in a slit pore using Grand-Canonical Transition Matrix Monte Carlo (GC-TMMC) method. The increase of critical temperature from two-site to four-site associating fluids at constant site strength is quite significant as compared to that of the one-site to two-site associating fluids, which is more pronounced at higher associating strength (ε*=6). Monomer fraction and cluster size distribution are used to investigate the association of fluid particles in coexistence phases. The monomer fraction for both phases decreases with increased associating sites on the fluid particles due to more site-site interaction with neighbouring fluid particles and forming a larger cluster. Therefore, the number of associating sites and their distribution play a vital role in the association of fluid particles. Moreover, the saturation chemical potential changes with the arrangement of the sites. For two-site associating fluids, we observe early vapor-liquid transition when the sites are oppositely placed, and when the sites are placed at 90 degrees, the vapor-liquid transition is observed at the higher chemical potential. Moreover, four-site associating fluids with a square arrangement show early vapor-liquid phase transition, mainly because these arrangements of sites effectively interact with surface sites and the molecules in the next layer.

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A novel prewetting behavior of water adsorbed on solid surfaces modified with tethered chains resulting from a density functional theory

Cited by 8 publications

References 70 publications

Contact angle of water on a model heterogeneous surface. A density functional approach

Contact angle of water on a model heterogeneous surface. A density functional approach

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

Role of site–site interaction on the phase equilibria of multiple-site associating fluids in a functionalized slit pore

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