Application of the interface potential approach to calculate the wetting properties of a water model system

Kumar, Vaibhaw; Errington, Jeffrey R.

doi:10.1080/08927022.2013.817672

Cited by 20 publications

(53 citation statements)

References 55 publications

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“…Errington and co-workers have introduced a Monte Carlo method that provides the surface excess free energy associated with a liquid film on a surface. 8,[20][21][22][23] The method is suitable for deducing the wetting properties of systems within the partial wetting regime, such as the wetting coefficient, the contact angle, and the thickness of the adsorbed liquid film. It has been also used to analyze the wetting behavior of water near flat non-polar surfaces.…”

Section: Introductionmentioning

confidence: 99%

Atomistic simulations of wetting properties and water films on hydrophilic surfaces

Kanduč

Netz

2017

The Journal of Chemical Physics

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We use molecular simulations to investigate the wetting behavior of water at flat polar surfaces. Introducing a computational procedure based on thermodynamic integration methods, we determine the equilibrium water film thickness on the surface at given vapor density as well as the corresponding change of the surface free energy. The wetting film is relevant on polar surfaces near the wetting transition and significantly alters the surface contact angle. For thin films, the surface free energy change increases linearly with the thickness, as predicted by simple thermodynamic arguments. For thick films we observe deviations from linearity, which we rationalize by the formation of hydrogen bonds between water molecules in the film. Our approach provides an efficient and accurate technique to calculate the wetting properties of surface layers, which we verify by simulating water droplets on the surfaces.

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Section: Introductionmentioning

confidence: 99%

Atomistic simulations of wetting properties and water films on hydrophilic surfaces

Kanduč

Netz

2017

The Journal of Chemical Physics

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“…In lattice models with particle-hole symmetry, wetting and drying are formally equivalent. By contrast, simulation studies of the wetting transition, where cos(θ) → 1, in realistic fluid models such as Lennard-Jonesium or SPC/E water (8,9) find this to be a strongly first-order surface phase transition, while simulations of the same models reveal drying (cos(θ) → −1) to be a critical (continuous) transition with accompanying divergent length scales (10)(11)(12). Ref.…”

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confidence: 88%

A unified description of hydrophilic and superhydrophobic surfaces in terms of the wetting and drying transitions of liquids

Evans

Stewart

Wilding

2019

Proc. Natl. Acad. Sci. U.S.A.

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Clarifying the factors that control the contact angle of a liquid on a solid substrate is a long-standing scientific problem pertinent across physics, chemistry, and materials science. Progress has been hampered by the lack of a comprehensive and unified understanding of the physics of wetting and drying phase transitions. Using various theoretical and simulational techniques applied to realistic fluid models, we elucidate how the character of these transitions depends sensitively on both the range of fluid–fluid and substrate–fluid interactions and the temperature. Our calculations uncover previously unrecognized classes of surface phase diagram which differ from that established for simple lattice models and often assumed to be universal. The differences relate both to the topology of the phase diagram and to the nature of the transitions, with a remarkable feature being a difference between drying and wetting transitions which persists even in the approach to the bulk critical point. Most experimental and simulational studies of liquids at a substrate belong to one of these previously unrecognized classes. We predict that while there appears to be nothing particularly special about water with regard to its wetting and drying behavior, superhydrophobic behavior should be more readily observable in experiments conducted at high temperatures than at room temperature.

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“…The trends noted above for cos θ have also been reported in previous theoretical and computational studies featuring the LJ fluid 2, 13-15, 44 and water. 16,17 We now explore how the characteristics of these isotherms are related to the nature of the fluid-fluid interaction and temperature. It is noted that the value of ε wf at which the contact angle is effectively independent of temperature increases with increasing α.…”

Section: B Surface Tensionmentioning

confidence: 99%

“…IV B, we discussed how s * lv decreases with an increase in the strength of Coulombic interactions between fluid molecules and noted that this quantity shows very little variation with temperature. Equation (17) enables us to easily compute the difference between the excess entropies at substratevapor and substrate-liquid interfaces at substrates defined by ε I . Figure 7 provides (s * sl − s * sv ) ε I as a function of α for reduced temperatures of T r = 0.70 and 0.84.…”

Section: Contact Anglesmentioning

confidence: 99%

“…Similar wetting behavior has also been observed in the recent Monte Carlo simulation studies performed within our group involving the Lennard-Jones fluid 2 and water. 16,17 In this work, we show how the strength of Coulombic interactions influence the temperature dependence of contact angles over a range of substrate-fluid interaction strengths.…”

Section: Introductionmentioning

confidence: 99%

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

Rane

Errington

2014

The Journal of Chemical Physics

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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.

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Application of the interface potential approach to calculate the wetting properties of a water model system

Cited by 20 publications

References 55 publications

Atomistic simulations of wetting properties and water films on hydrophilic surfaces

Atomistic simulations of wetting properties and water films on hydrophilic surfaces

A unified description of hydrophilic and superhydrophobic surfaces in terms of the wetting and drying transitions of liquids

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

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