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 (h-BN) at their interface. Benchmarked against the strongly constrained and appropriately normed (SCAN) functional, the d...
Saved in:
Main Authors | , , , , , |
---|---|
Format | Journal Article |
Language | English |
Published |
13.06.2023
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | 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 (h-BN) at their interface. Benchmarked against the
strongly constrained and appropriately normed (SCAN) 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 h-BN
surface. These findings highlight the significant improvement achieved by the
developed force field in empirically describing the anisotropic vdW
interactions of the water/h-BN heterointerfaces. Utilizing this anisotropic
force field, molecular dynamics simulations demonstrate that atomically-flat
pristine h-BN exhibits inherent hydrophobicity. However, when atomic-step
surface roughness is introduced, the wettability of h-BN undergoes a
significant change, leading to a hydrophilic nature. The calculated water
contact angle (WCA) for the roughened h-BN surface is approximately 64{\deg},
which closely aligns with experimental WCA values ranging from 52{\deg} to
67{\deg}. These findings indicate the high probability of the presence of
atomic steps on the surfaces of experimental h-BN samples, emphasizing the need
for further experimental verification. The development of the anisotropic
interfacial force field for accurately describing interactions at the
water/h-BN heterointerfaces is a significant advancement in accurately
simulating the wettability of two-dimensional (2D) materials, offering a
reliable tool for studying the dynamic and transport properties of water at
these interfaces, with implications for materials science and nanotechnology. |
---|---|
DOI: | 10.48550/arxiv.2306.07687 |