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This study introduces an anisotropic interfacial potential that provides anaccurate description of the van der Waals (vdW) interactions between water andhexagonal boron nitride (h-BN) at their interface. Benchmarked against thestrongly constrained and appropriately normed (SCAN) functional, the developedforce field demonstrates remarkable consistency with reference data sets,including binding energy curves and sliding potential energy surfaces forvarious configurations involving a water molecule adsorbed atop the h-BNsurface. These findings highlight the significant improvement achieved by thedeveloped force field in empirically describing the anisotropic vdWinteractions of the water/h-BN heterointerfaces. Utilizing this anisotropicforce field, molecular dynamics simulations demonstrate that atomically-flatpristine h-BN exhibits inherent hydrophobicity. However, when atomic-stepsurface roughness is introduced, the wettability of h-BN undergoes asignificant change, leading to a hydrophilic nature. The calculated watercontact angle (WCA) for the roughened h-BN surface is approximately 64{\deg},which closely aligns with experimental WCA values ranging from 52{\deg} to67{\deg}. These findings indicate the high probability of the presence ofatomic steps on the surfaces of experimental h-BN samples, emphasizing the needfor further experimental verification. The development of the anisotropicinterfacial force field for accurately describing interactions at thewater/h-BN heterointerfaces is a significant advancement in accuratelysimulating the wettability of two-dimensional (2D) materials, offering areliable tool for studying the dynamic and transport properties of water atthese interfaces, with implications for materials science and nanotechnology.

Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride