Abstract Water desalination is an important issue in the protection of environment and ecosystems; hence, the various nanostructured membranes were used as a substitute for the conventional membranes. In this regard, the performance of one-atom-thick γ-graphyne-1 nanosheets with different functional groups on their pore edges is investigated in this research for water desalination. In all of the previous works, only pristine graphyne-n (n ≥ 3) with inherent pores was used for water desalination, but their pore size was invariant. Therefore, we used γ-graphyne-1 to investigate the potential of the γ-graphyne-1 for water desalination using molecular dynamics simulation technique. The pristine γ-graphyne-1 was drilled and three types of functionalized pores were designed to study their capabilities in the water desalination process. The chemical functions of hydroxyl, fluorine and carboxylic acids were bonded to the pore edge of the γ-graphyne-1. The external hydrostatic pressure was applied to these reverse osmosis systems up to 50 MPa. The water permeability, salt rejection, potential of the mean force, water density profile, and water density map were calculated in this work. The results demonstrated that the functionalized γ-graphyne-1 can be effectively used for water desalination with high water flux and high salt rejection.

中文翻译：

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用于水淡化的功能化γ-石墨烯-1纳米片膜的原子理解

摘要 海水淡化是保护环境和生态系统的重要课题；因此，各种纳米结构膜被用作传统膜的替代品。在这方面，本研究研究了在其孔隙边缘具有不同官能团的一个原子厚的 γ-graphyne-1 纳米片用于海水淡化的性能。在之前的所有工作中，只有具有固有孔隙的原始graphyne-n（n≥3）用于海水淡化，但它们的孔径是不变的。因此，我们使用 γ-graphyne-1 使用分子动力学模拟技术研究了 γ-graphyne-1 在海水淡化中的潜力。对原始 γ-graphyne-1 进行钻探，并设计了三种类型的功能化孔隙来研究它们在海水淡化过程中的能力。羟基、氟和羧酸的化学功能键合在γ-石墨烯-1 的孔边缘。对这些反渗透系统施加高达 50 MPa 的外部静水压力。在这项工作中计算了水渗透率、盐截留率、平均力势、水密度剖面和水密度图。结果表明，功能化的γ-石墨烯-1可以有效地用于高水通量和高脱盐率的海水淡化。