Influence of Substrate Strength on Wetting Behavior

Sellers, Michael S.; Errington, Jeffrey R.

doi:10.1021/jp803458x

Cited by 38 publications

(39 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To this end, we calculate D for a series of temperatures for different associating fluids and linearly extrapolate to zero to evaluate the wetting temperature (T w ); the results are shown in Figure 7(a) for a smooth surface. For a non-associating fluid, using the aforementioned scaling relationship for the temperature range T ¼ 0.65-0.725, we found T w ¼ 0.5836 (2), which is in good agreement with the value reported by Sellers and Errington [44]. However, recently, Grzelak and Errington [45] found that the locus of the prewetting line in the vicinity of the bulk saturation line is sensitive to the system size and hence can affect the estimation of the wetting temperature.…”

Section: Molecular Physics 1245supporting

confidence: 90%

“…Recently, Errington and co-workers studied various aspects of the prewetting transition for the same system using the GC-TMMC method [43][44][45]. We employed the same methodology to evaluate the prewetting transition for associating fluids, and our results are in agreement with those of Errington and co-workers for the non-associating system.…”

Section: Molecular Physics 1243supporting

confidence: 74%

“…We observe that the range of the prewetting transition shrinks as it shifts towards the right and forms a triangle-like shape. A similar observation was also made while studying the influence of substrate strength on the prewetting regime of LJ particles [44]. The range of the prewetting transition shrinks with decreasing substrate strength and vanishes at a certain substrate strength.…”

Section: Molecular Physics 1245supporting

confidence: 67%

See 2 more Smart Citations

Surface phase transitions of multiple-site associating fluids

2012

View full text Add to dashboard Cite

Surface phase transitions of Lennard-Jones (LJ) based two-and four-site associating fluids have been studied for various associating strengths using grand-canonical transition matrix Monte Carlo simulations. Our results suggest that, in the case of a smooth surface, represented by a LJ 9-3-type potential, multiple-site associating fluids display a prewetting transition within a certain temperature range. However, the range of the prewetting transition decreases with increasing associating strength and increasing number of sites on the fluid molecules. With the addition of associating sites on the surface, a quasi-2D vapor-liquid transition may appear, which is observed at a higher surface site density for weaker associating fluids. The prewetting transition at lower associating strength is found to shift towards the quasi-2D vapor-liquid transition with increasing surface site density. However, for highly associating fluids, the prewetting transition is still intact, but shifts slightly towards the lower temperature range. Adsorption isotherms, chemical potentials and density profiles are used to characterize surface phase transitions.

show abstract

Section: Molecular Physics 1245supporting

confidence: 90%

Section: Molecular Physics 1243supporting

confidence: 74%

Section: Molecular Physics 1245supporting

confidence: 67%

See 1 more Smart Citation

Surface phase transitions of multiple-site associating fluids

2012

View full text Add to dashboard Cite

show abstract

“…5,19,20 The scaling approach adopted here allows us to readily compare the wetting properties of ionic liquids with those of the base Lennard-Jones fluid (α = 0), which have been thoroughly investigated in earlier works. 1,2,21 We note that the potential examined in this study differs from the one used by Leroy and Weiss 5 in another important aspect. In their study, a parameter λ was used to modulate the dispersion interactions without affecting the repulsive part.…”

Section: Model Systemmentioning

confidence: 67%

Understanding the influence of Coulomb and dispersion interactions on the wetting behavior of ionic liquids

Rane

Errington

2014

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

We study the role of dispersion and electrostatic interactions in the wetting behavior of ionic liquids on non-ionic solid substrates. We consider a simple model of an ionic liquid consisting of spherical ions that interact via Lennard-Jones and Coulomb potentials. Bulk and interfacial properties are computed for five fluids distinguished by the strength of the electrostatic interaction relative to the dispersion interaction. We employ Monte Carlo simulations and an interface-potential-based approach to calculate the liquid-vapor and substrate-fluid interfacial properties. Surface tensions for each fluid are evaluated over a range of temperatures that spans from a reduced temperature of approximately 0.6 to the critical point. Contact angles are calculated at select temperatures over a range of substrate-fluid interaction strengths that spans from the near-drying regime to the wetting regime. We observe that an increase in the relative strength of Coulombic interactions between ions leads to increasing deviation from Guggenheim's corresponding states theory. We show how this deviation is related to lower values of liquid-vapor excess entropies observed for strongly ionic fluids. Our results show that the qualitative nature of wetting behavior is significantly influenced by the competition between dispersion and electrostatic interactions. We discuss the influence of electrostatic interactions on the nature of wetting and drying transitions and corresponding states like behavior observed for contact angles. For all of the fluids studied, we observe a relatively narrow range of substrate-fluid interaction strengths wherein the contact angle is nearly independent of temperature. The influence of the ionic nature of the fluid on the temperature dependence of contact angle is also discussed.

show abstract

“…This is the characteristic of a prewetting transition, and since the form of the curve is similar for 360 K, we can say that the critical prewetting temperature is T pw ∼354 ± 6 K (average between the highest temperature of the previous isotherm and 360 K). It should be noted that usually T w and T pw are connected by a continuous prewetting line [30].…”

Section: Resultsmentioning

confidence: 99%

Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride

Gordillo

Martı́

2011

Phys. Rev. E

View full text Add to dashboard Cite

Wetting of a single hexagonal boron nitride sheet by liquid water has been investigated by molecular dynamics simulations within a temperature range between 278 and 373 K. The wetting temperature was found to be ∼310 K, while the onset of prewetting happens around the much higher temperature of 354 K. The static (hydrogen-bond populations, density profiles, energy per molecule) and dynamic (diffusion coefficients) properties of water in the stable phases in this temperature range were also studied and compared to those of water on graphene. The results indicate that hydrophobicity of boron nitride is milder than that of graphene.

show abstract

Influence of Substrate Strength on Wetting Behavior

Cited by 38 publications

References 52 publications

Surface phase transitions of multiple-site associating fluids

Surface phase transitions of multiple-site associating fluids

Understanding the influence of Coulomb and dispersion interactions on the wetting behavior of ionic liquids

Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride

Contact Info

Product

Resources

About