First-order wetting transitions of neon on solid CO2 from density functional calculations

Ancilotto, Francesco; Toigo, Flavio

doi:10.1063/1.481033

Cited by 18 publications

(13 citation statements)

References 36 publications

(22 reference statements)

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“…These values are slightly higher than that of Ne-Mg (0.672) [25] and Ar-CO 2 (0.696) [16]. However, these values are smaller than that of Ne-CO 2 [53] for which T pwc /T c is 0.900. Surprisingly, T pwc /T c of water on graphite (0.775-0.783) predicted by Zhao [23] is very close to the higher end of T pwc /T c range in our work.…”

Section: Molecularcontrasting

confidence: 69%

Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate

Saha

Singh

et al. 2009

Molecular Physics

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Molecular simulation methodologies are employed to study the first-order transition of variable square-well (SW) fluids on a wide range of weak attractive surfaces. Surface phase diagram of SW fluids of attractive well diameter ff ¼ 1.5, 1.75, 2.0 on a smooth, structureless surface modelled by a SW potential is reported via grand-canonical transition-matrix Monte Carlo (GC-TMMC) and histogram reweighting techniques. Fluids with ff ¼ 1.5 and 1.75 show quasi-2D vapour-liquid phase transition; on the other hand, prewetting transition is visible for a SW fluid with larger well-extent ff ¼ 2.0. The prewetting line, its length, and closeness to the bulk saturation curve are found to depend strongly on the nature of the fluid-fluid and fluid-wall interaction potentials. Boundary tension of surface coexistence films is calculated by two methods. First, the finite size scaling approach of Binder is used to evaluate the boundary tension via GC-TMMC. Second, the results of the boundary tension are verified by virtue of its relation to the pressure tensor components, which are calculated using a NVT-Monte Carlo approach. The results from the two methods are in good agreement. Boundary tension is found to increase with the increase in the wall-fluid interaction range for the quasi-2D system; conversely, boundary tension for thinthick film, at prewetting transition, decreases with the increase in the wall-fluid interaction range.

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Section: Molecularcontrasting

confidence: 69%

Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate

Saha

Singh

et al. 2009

Molecular Physics

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“…This case was subsequently found, in experiments of Mistura et al, not to manifest this transition, but instead to exhibit triple point wetting[87]. The situation was explained[88] in terms of a more realistic interaction model than was originally used by Ebner and Saam[4]. However, a closely related system, Ne/CO 2 , was predicted by the same theoretical approach to have such a wetting transition, some 5K below the critical point of Ne[80].…”

mentioning

confidence: 92%

To Wet or Not to Wet: That Is the Question

Gatica

Cole

2009

J Low Temp Phys

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Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction potentials V(r), which depend on the specific adsorption system. The transitions of light inert gases and H 2 molecules on alkali metal surfaces have been explored extensively and are relatively well understood in terms of the least attractive adsorption interactions in nature. Much less thoroughly investigated are wetting transitions of Hg, H 2 O, heavy inert gases and other molecular films. The basic idea is that nonwetting occurs, for energetic reasons, if the adsorption potential's well-depth D is smaller than, or comparable to, the well-depth ε of the adsorbate-adsorbate mutual interaction. At the wetting temperature, T w , the transition to wetting occurs, for entropic reasons, when the liquid's surface tension is sufficiently small that the free energy cost in forming a thick film is sufficiently compensated by the fluidsurface interaction energy. Guidelines useful for exploring wetting transitions of other systems are analyzed, in terms of generic criteria involving the "simple model", which yields results in terms of gas-surface interaction parameters and thermodynamic properties of the bulk adsorbate.

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“…18 It is then tempting to speculate that the weaker attraction experienced by the lighter rare gases on solid CO 2 may be sufficiently small to induce a wetting transition in the liquid phase. Actually, a recent density functional study of Ne on solid CO 2 suggests that a prewetting transition may occur at a temperature about 5 K below the bulk Ne critical point, T c Ne ϭ45.55 K. 19 On the basis of experimental studies of CO 2 films grown at low temperatures, 20 it has been assumed in the calculations that the CO 2 substrate is a fcc crystal and that the exposed surface is the ͑001͒ face. The surface-Ne potential has been calculated by directly summing the twobody interactions between a Ne atom and a CO 2 molecule, which have recently been determined by ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%