Karimzadeh Negin, Azamat Jafar, Erfan-Niya Hamid
Faculty of Chemical and Petroleum Engineering, University of Tabriz, 51666-16471, Tabriz, Iran.
Department of Basic Sciences, Farhangian University, Tehran, Iran.
J Mol Graph Model. 2022 Jan;110:108059. doi: 10.1016/j.jmgm.2021.108059. Epub 2021 Oct 30.
Water desalination through membranes is an excellent way to access drinking water. Among two-dimensional nanosheet membranes for water desalination, carbon nitride (CN) nanosheet has been considered as a promising membrane by researchers because of its inherent structure and mechanical strength. In this work, molecular simulations were used to study the efficiency of the pristine CN nanosheet in the water desalination process using applied hydrostatic pressure to the system. In our simulation box, the CN nanosheet was placed in the center of the simulation cell in an aqueous ionic solution. Due to the applied pressure to the system, water molecules overcame the forces that prevented them from passing through the CN, and therefore, they passed through the CN membrane. The water flux and water permeability of considered systems were obtained. Also, for more investigation, water density, radial distribution function of ions, the water density map, and hydrogen bonds of the system were conducted. The results demonstrated that the CN membrane is an effective membrane for desalination even at low pressures with the acceptable water flux and salt rejection.
通过膜进行海水淡化是获取饮用水的一种极佳方式。在用于海水淡化的二维纳米片膜中，氮化碳（CN）纳米片因其固有结构和机械强度而被研究人员视为一种有前景的膜。在这项工作中，使用分子模拟来研究原始CN纳米片在水淡化过程中的效率，该过程通过对系统施加静水压力来实现。在我们的模拟盒中，CN纳米片置于模拟单元中心的离子水溶液中。由于对系统施加了压力，水分子克服了阻止它们穿过CN的力，因此，它们穿过了CN膜。获得了所考虑系统的水通量和水渗透率。此外，为了进行更多研究，还对水密度、离子的径向分布函数、水密度图以及系统的氢键进行了研究。结果表明，即使在低压下，CN膜也是一种有效的淡化膜，具有可接受的水通量和脱盐率。
