Recent advances in the development of two-dimensional (2D) materials have facilitated a wide variety of surface chemical characteristics obtained by composing atomic species, pore functionalization, etc. The present study focused on how chemical characteristics such as hydrophilicity affects the water transport rate in hexagonal 2D membranes. The membrane–water interaction strength was tuned to change the hydrophilicity, and the sub-nanometer pore was used to investigate single-file flux, which is known to retain excellent salt rejection. Due to the dewetting behavior of the hydrophobic pore, the water flux was zero or nominal below the threshold interaction strength. Above the threshold interaction strength, water flux decreased with an increase in interaction strength. From the potential of mean force analysis and diffusion coefficient calculations, the proximal region of the pore entrance was found to be the dominant factor degrading water flux at the highly hydrophilic pore. Furthermore, the superiority of 2D membranes over 3D membranes appeared to depend on the interaction strength. The present findings will have implications in the design of 2D membranes to retain a high water filtration rate.

二维（2D）材料开发的最新进展促进了通过组成原子种类，孔功能化等获得的多种表面化学特性。本研究的重点是化学特性（如亲水性）如何影响水中的水传输速率。六角形2D膜。调节了膜与水的相互作用强度以改变亲水性，并使用亚纳米孔研究了单流通量，已知该通量可保持出色的脱盐率。由于疏水孔的去湿行为，水通量为零或标称值低于临界相互作用强度。超过阈值相互作用强度，水通量随相互作用强度的增加而降低。从平均力分析和扩散系数计算的潜力来看，孔隙入口的近端区域是降低高亲水孔隙处水通量的主要因素。此外，2D膜相对于3D膜的优越性似乎取决于相互作用强度。目前的发现将对二维膜的设计产生影响，以保持高水过滤率。