Influence of Pore\nGeometry on Wetting Behavior in\n2D Nanomaterials for Desalination and Advanced Nanofluidics

Water desalination technologies are crucial for addressing\nwater\nscarcity. Two-dimensional (2D) porous nanomaterials offer a promising\navenue to reduce energy consumption in this process. In desalination\nand related fields such as nanofluidics, the interaction of liquids\nwith solid surfaces, known as wettability, plays a crucial role. Due\nto the intimate contact between liquids and solid, a fundamental understanding\nof interfacial properties in 2D nanomaterials is essential. This study\nexplores the influence of pore size and shape on the wetting behavior\nof 2D nanomaterials, such as hexagonal boron nitride (hBN) and molybdenum\ndisulfide (MoS<sub>2</sub>), which are promising candidates for water\ndesalination and advanced nanofluidics applications. We employ electronic\ndensity functional theory (DFT) to calculate partial atomic charges\non atoms in hBN and MoS<sub>2</sub> nanomaterials containing pores.\nOur DFT calculations reveal a spatially varying charge distribution\non these nanomaterials with pores, which we then incorporate into\nmolecular dynamic (MD) simulations to elucidate their influence on\nthe 2D nanomaterials–water interface. Our results indicate\nthat pore size has a significant impact on the wetting behavior of\nMoS<sub>2</sub>, whereas its effect on hBN is minimal. In contrast,\nthe pore shape affects the wetting properties of both nanomaterials.\nFurthermore, the water flow rate through these pores is strongly influenced\nby both the pore shape and size. Notably, hBN performs better than\nMoS<sub>2</sub> in triangular pores, while MoS<sub>2</sub> shows a\nhigher water flow rate in hexagonal pores. These findings underscore\nthe critical role of pore geometry in modulating the functional performance\nof 2D nanomaterials, offering insights into the design of advanced\nnanofluidics and desalination.