Majidi Sima, Erfan-Niya Hamid, Azamat Jafar, Cruz-Chú Eduardo R, Walther Jens Honoré
Faculty of Chemical and Petroleum Engineering, University of Tabriz, 51666-16471, Tabriz, Iran.
Faculty of Chemical and Petroleum Engineering, University of Tabriz, 51666-16471, Tabriz, Iran.
J Mol Graph Model. 2023 Jan;118:108337. doi: 10.1016/j.jmgm.2022.108337. Epub 2022 Sep 23.
A molecular dynamics simulation study is conducted to investigate the capability of the pristine graphdiyne nanosheet for nitrate ion separation from water. The removal of nitrate ion contaminants from water is of critical importance as it represents an environmental hazard. The graphdiyne is a carbon-based membrane with pore density of 2.4 × 10 pores/m and incircle radius of 2.8 Å. We show that the efficient water flow is accurately controlled through fine regulation of the exerted hydrostatic pressure. The high water permeability of 6.19 L.DaycmMPa with 100% nitrate ions rejection suggests that the graphdiyne can perform as a suitable membrane for nitrate separation. The potential of mean force analysis of the single water molecule and nitrate ion indicated the free energy barriers for nitrate of about 4 times higher than that of water molecules. The results reveal the weak interaction of the water molecules and the membrane which aid to high water flux.
进行了一项分子动力学模拟研究，以探究原始石墨二炔纳米片从水中分离硝酸根离子的能力。从水中去除硝酸根离子污染物至关重要，因为它是一种环境危害。石墨二炔是一种碳基膜，孔密度为2.4×10个孔/平方米，内切圆半径为2.8埃。我们表明，通过精确调节施加的静水压力，可以准确控制高效水流。具有100%硝酸根离子截留率的6.19升·天·厘米²·兆帕的高水渗透率表明，石墨二炔可以作为一种合适的硝酸根分离膜。单个水分子和硝酸根离子的平均力势分析表明，硝酸根的自由能垒比水分子的自由能垒高约4倍。结果揭示了水分子与膜之间的弱相互作用，这有助于实现高水通量。
