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

Abstract

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.

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

“…Indeed thanks to remarkable advances in combining boron, nitrogen, and carbon atoms in a cyclic aromatic arrangement it is now possible to create two-dimensional sheets with carefully structured regions of carbon and boron nitride. [17][18][19] Despite the growing number of studies for water on h-BN [20][21][22] and graphene 15,16,[23][24][25][26][27] there are no direct measurements of adsorption energies for the water monomer, and the theoretical adsorption energies for these systems vary significantly across different high accuracy methods. 25,[27][28][29] One can use smaller model systems for graphene 25,[29][30][31][32] and h-BN, such as benzene and the inorganic counterpart borazine (B 3 N 3 H 6 ), to help understand the interaction with water.…”

Hexagonal boron nitride and water interaction parameters

“…The first approach is based on the Lorentz-Berthelot combinational rule. 13,21 This approach is simple and serves as a good starting point. However, the accuracy of the parameters using this approach must be checked experimentally.…”

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

“…4 These experiments have already prompted a number of simulation studies of water on h-BN sheets and nanostructures using both density functional theory (DFT) and classical molecular dynamics. [5][6][7][8][9][10][11] They have been incredibly informative and have helped to, e.g., understand the electrical currents generated in BN nanotubes.…”

“…DFT calculations yield a range of values for the water monomer adsorption energy depending on the exchangecorrelation (xc) functional used [5][6][7] and force fields rely on interaction parameters fitted to particular xc functionals or to experimental data such as contact angles for macroscopic water droplets. [8][9][10][11] If fitting to experiment, one needs to be certain that the experimental conditions are exactly known; recent lessons learned for water droplets on graphene reveal that contact angle measurements are incredibly sensitive to surface preparation conditions and levels of cleanliness. [12][13][14][15] The lack of well-defined reference data for water on h-BN is representative of a much broader problem: there are very a) Electronic mail: angelos.michaelides@ucl.ac.uk few systems for which accurate water monomer adsorption energies have been established.…”