Influence of Pore Geometry on Wetting Behavior in 2D Nanomaterials for Desalination and Advanced Nanofluidics

Water desalination technologies are crucial for addressing water scarcity. Two-dimensional (2D) porous nanomaterials offer a promising avenue to reduce energy consumption in this process. In desalination and related fields such as nanofluidics, the interaction of liquids with solid surfaces, known as wettability, plays a crucial role. Due to the intimate contact between liquids and solid, a fundamental understanding of interfacial properties in 2D nanomaterials is essential. This study explores the influence of pore size and shape on the wetting behavior of 2D nanomaterials, such as hexagonal boron nitride (hBN) and molybdenum disulfide (MoS₂), which are promising candidates for water desalination and advanced nanofluidics applications. We employ electronic density functional theory (DFT) to calculate partial atomic charges on atoms in hBN and MoS₂ nanomaterials containing pores. Our DFT calculations reveal a spatially varying charge distribution on these nanomaterials with pores, which we then incorporate into molecular dynamic (MD) simulations to elucidate their influence on the 2D nanomaterials–water interface. Our results indicate that pore size has a significant impact on the wetting behavior of MoS₂, whereas its effect on hBN is minimal. In contrast, the pore shape affects the wetting properties of both nanomaterials. Furthermore, the water flow rate through these pores is strongly influenced by both the pore shape and size. Notably, hBN performs better than MoS₂ in triangular pores, while MoS₂ shows a higher water flow rate in hexagonal pores. These findings underscore the critical role of pore geometry in modulating the functional performance of 2D nanomaterials, offering insights into the design of advanced nanofluidics and desalination.