Interfacial properties of 2D materials-based membrane: A combined first-principles and classical simulations study

Two-dimensional (2D) materials like graphene, hexagonal boron nitride (hBN), and molybdenum disulfide (MoS2) offer exciting possibilities for designing high-performance membranes in desalination and other nanofluidic applications. This study employs a combined first-principles and molecular dynamics simulation approach to elucidate the interfacial properties governing water flow behavior in these materials. Our results reveal significant variations in water contact angle (WCA) and water slip length (WSL) due to increased electrostatic and molecular interactions at the material-water interface. Notably, the inclusion of pores and surface roughness into the 2D materials leads to a remarkable agreement between the simulated and experimentally observed water contact angles and slip lengths. Furthermore, we demonstrate the ability to modulate WCA and WSL by tailoring the pore and surface roughness characteristics. These findings extend the toolkit available in nanofluidics for designing selective membranes optimized for water desalination. This research advances the way for the development of advanced desalination membranes with improved water flow properties and desalination efficiency.