Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study

Dutta, Ravi C.; Khan, Sandip; Singh, Jayant K.

doi:10.1016/j.fluid.2010.07.006

Cited by 75 publications

(70 citation statements)

References 57 publications

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“…This would account for most of the differences between the results of the present work and those reported in Ref. [21].…”

Section: Methodscontrasting

confidence: 76%

“…1. The O-h-BN potential well considered in the present work is around 20% deeper than the one displayed in a previous simulation of a similar system [21]. This is probably due to the differences between the B-N distance used in that work (1.53Å) and the experimental one [22] of 1.44Å.…”

Section: Methodscontrasting

confidence: 61%

“…As indicated before, this difference is due to the effective water-layer interaction, much deeper in the present work, due basically to the differences in the B-N distance, which decreases the adsorption energy of a single molecule from the 7.35 kJ/mol of Ref. [21] to the 9.1 kJ/mol of the present work. The effect of lowering the wetting temperature as the depth of the potential well increases was already reported in Ref.…”

Section: Resultssupporting

confidence: 50%

“…The densities of the thinner phases are 0.29Å −2 for 316.5 K and 0.31Å −2 for 341.5 K. This separation of phases is the signature of a wetting transition, with T w ∼ 310 K. This temperature is much lower than the one found in Ref. [21], where a value of 438 ± 5 K was reported. As indicated before, this difference is due to the effective water-layer interaction, much deeper in the present work, due basically to the differences in the B-N distance, which decreases the adsorption energy of a single molecule from the 7.35 kJ/mol of Ref.…”

Section: Resultsmentioning

confidence: 51%

“…On the other hand, theoretical works have extensively analyzed the behavior of water close to surfaces, with a particular relevance of water-carbon interactions [17][18][19]. Among them some papers * cgorbar@upo.es † jordi.marti@upc.edu evaluated the properties of water nearby boron nitride surfaces, such as nanotubes [20] or flat sheets [21]. The main aim of the present work is then to study the adsorption behavior of water on top of a single sheet of hexagonal boron nitride (h-BN), and from that, to derive its wetting and critical prewetting temperatures.…”

Section: Introductionmentioning

confidence: 99%

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

Gordillo

Martı́

2011

Phys. Rev. E

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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.

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“…This would account for most of the differences between the results of the present work and those reported in Ref. [21].…”

Section: Methodscontrasting

confidence: 76%

Section: Methodscontrasting

confidence: 61%

Section: Resultssupporting

confidence: 50%

Section: Resultsmentioning

confidence: 51%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

Gordillo

Martı́

2011

Phys. Rev. E

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Understanding Wetting Transitions Using Molecular Simulation

Patra

Khan

Srivastava

et al. 2015

Springer Tracts in Mechanical Engineering

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The thermophysical and transport properties of fluid at nanoscale, adjacent to the solid surface, are quite different from that of macroscopic level. It has been realized that the fluid behavior can be tuned via modification of surfaces, which can unfold the underlying physics or mechanism of many biochemical processes or phenomena that exist in nature. In this chapter, we mainly emphasize the characteristic equilibrium properties of complex fluids near surfaces. In particular, we investigate different types of surface phase transitions such as layering transition, prewetting transition, and 2D vapor-liquid transition for associating (hydrogenbond-forming) fluids using molecular simulations. These phases can be altered or controlled using chemically modified surfaces to tune the structure and the stability of the adsorbed layers. In addition, the wetting behavior of different amphiphilic molecules such as water and ethanol and their mixture on smooth and rough surfaces is examined based on the contact angle of the liquid droplet on the surface. Different types of wetting modes such as Cassie-Baxter, Wenzel, and impregnation of a droplet are observed as a function of roughness factor, surface fraction, and composition of the binary mixture. The effect of electric field on the phase transition of water under nanoconfinement is also presented. Further, we also discuss the phase transition and transport properties of 2D thin films.

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Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide

2022

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Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study

Cited by 75 publications

References 57 publications

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

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

Understanding Wetting Transitions Using Molecular Simulation

Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide

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