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Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride by Feng, Zhicheng; Lei, Zhangke; Yao, Yuanpeng; Liu, Jianxin; Wu, Bozhao; Ouyang, Wengen is a scholarly article available to read on EtoBox.

What is Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride about?

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 6

Author

Feng, Zhicheng; Lei, Zhangke; Yao, Yuanpeng; Liu, Jianxin; Wu, Bozhao; Ouyang, Wengen

Published

2023

Language

EN