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

This study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals (vdW) interactions between water and hexagonal boron nitride (-BN) at their interface. Benchmarked against the strongly constrained and appropriately normed functional, the developed force field demonstrates remarkable consistency with reference data sets, including binding energy curves and sliding potential energy surfaces for various configurations involving a water molecule adsorbed atop the -BN surface. These findings highlight the significant improvement achieved by the developed force field in empirically describing the anisotropic vdW interactions of the water/-BN heterointerfaces.