Modeling Wettability and Friction of Water on MoS$_2$ Surface

The molybdenum disulfide (MoS$_2$) nanosheet is a promising new two-dimensional (2D) material and has recently been used in biological sensing. While the electronic strudture of 2D MoS$_2$ sheet has been extensively studied, the role of its atomic structure and thus the interfacial interactions with bio-fluids are still elusive. Using Molecular dynamics simulations, we modeled the contact angle of water on the MoS$_2$ nanosheet and predicted the slip-length of water (that is not measurable in experiment yet). Simulation results suggest that the MoS$_2$ nanosheet is a hydrophobic and low-friction surface. We expect that our newly developed force fields for depicting surface atoms of MoS$_2$ will facilitate future research in understanding biomolecule-MoS$_2$ interactions in MoS$_2$-based biosensors.