Registry-Dependent Potential for Interfaces of Water with Graphene

Zhicheng Feng, Yuanpeng Yao, Jianxin Liu, Bozhao Wu, Ze Liu, Wengen Ouyang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional theory. The parametrization of the interlayer potential demonstrates a satisfactory agreement with the reference data set of binding energy curves and sliding potential energy surfaces for various configurations of a water molecule deposited on monolayer graphene, indicating that the developed force field significantly enhances the accuracy in the empirical description of water-graphene interfacial interactions. The water contact angles of monolayer and multilayer graphene extracted from molecular dynamics simulations based on this force field are close to the experimental measurements and predict the hydrophilic nature of graphene. The theoretical approach proposed in this work can be easily adapted to heterointerfaces formed with water and other two-dimensional materials, providing a reliable and versatile platform for studying the wetting properties of these materials.

Original languageEnglish
Pages (from-to)8704-8713
Number of pages10
JournalJournal of Physical Chemistry C
Issue number18
StatePublished - 11 May 2023
Externally publishedYes


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