title: Wetting and interfacial properties of water nanodroplets in contact with graphene and monolayer boron-nitride sheets.
abstract: Born-Oppenheim quantum molecular dynamics (QMD) simulations are performed to investigate wetting, diffusive, and interfacial properties of water nanodroplets in contact with a graphene sheet or a monolayer boron-nitride (BN) sheet. Contact angles of the water nanodroplets on the two sheets are computed for the first time using QMD simulations. Structural and dynamic properties of the water droplets near the graphene or BN sheet are also studied to gain insights into the interfacial interaction between the water droplet and the substrate. QMD simulation results are compared with those from previous classic MD simulations and with the experimental measurements. The QMD simulations show that the graphene sheet yields a contact angle of 87°, while the monolayer BN sheet gives rise to a contact angle of 86°. Hence, like graphene, the monolayer BN sheet is also weakly hydrophobic, even though the BN bonds entail a large local dipole moment. QMD simulations also show that the interfacial water can induce net positive charges on the contacting surface of the graphene and monolayer BN sheets, and such charge induction may affect electronic structure of the contacting graphene in view that graphene is a semimetal. Contact angles of nanodroplets of water in a supercooled state on the graphene are also computed. It is found that under the supercooled condition, water nanodroplets exhibit an appreciably larger contact angle than under the ambient condition.
authors.affiliation: Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588, USA.
authors.forename: Hui
authors.initials: H
authors.lastname: Li
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D004058:Diffusion; D006108:Graphite / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D011789:Quantum Theory; D014732:Vibration; D014867:Water / Q000737:chemistry*; D017155:Wettability
chemical_list: D001896:Boron Compounds; D014867:Water; C017282:boron nitride; D006108:Graphite