功能化单原子厚度氮化硼膜分离水中亚砷离子的分子动力学模拟研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY
Nasser Saadat Tabrizi, B. Vahid, J. Azamat
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引用次数: 4

摘要

本研究采用分子动力学模拟方法考察了功能化氮化硼纳米片(BNNS)作为单原子厚度纳米结构膜从水溶液中分离亚砷酸根离子的性能。模拟系统包括放置在含有亚砷酸钠的离子溶液中的功能化BNNS,同时对系统施加外部压力。由于BNNS具有高透水性和全离子排斥性,通过用F和H原子钝化孔边缘原子来对其孔进行功能化。然后将5-100MPa范围内的静水压力施加到系统上。在分子动力学模拟过程中,对水分子和亚砷酸根离子进行了监测,并获得了一些分析,如水通量、水和离子的密度分布、氢键和径向分布函数。结果表明,功能化的BNNS能够引导具有高渗透性的水分子通过其孔,而离子不能通过孔。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study
In this research, the performance of functionalized boron nitride nanosheet (BNNS) as a nanostructure membrane with single-atom thickness for the separation of arsenite ions from aqueous solution was examined by molecular dynamics simulation method. The simulated system included a functionalized BNNS placed in an ionic solution containing sodium arsenite, while the external pressures were applied to the system. For the high-water permeability and full ions rejection, the pore of BNNS was functionalized by passivizing pore edge atoms with F and H atoms. Then hydrostatic pressures in the range of 5-100 MPa was applied to the system. During the molecular dynamics simulations, water molecules and arsenite ions were monitored, and some analyses such as water flux, the density profile of water and ion, hydrogen bonds, and radial distribution function were obtained. Results showed that functionalized BNNS was able to conduct water molecules with high permeability through its pore, whereas ions were not able to pass through the pore.
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来源期刊
Physical Chemistry Research
Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.70
自引率
8.30%
发文量
18
期刊介绍: The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.
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