Abstract
The interaction between water and graphene is important for understanding the thermodynamic and kinetic properties of water on hydrophobic surfaces. In this study, we constructed a high-dimensional potential energy surface (PES) for the water-graphene system using the many-body expansion scheme and neural network fitting. By analyzing the landscape of the PES, we found that the water molecule exhibits a weak physisorption behavior with a binding energy of about − 1000 cm−1 and a very low diffusion barrier. Furthermore, extensive molecular dynamics were performed to investigate the adsorption and diffusion dynamics of a single water on a graphene surface at temperatures ranging from 50 to 300 K. Potential-of-mean-forces were computed from the trajectories, providing a comprehensive and accurate description of the water-graphene interaction kinetics.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
