{"title":"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","authors":"Nasser Saadat Tabrizi, B. Vahid, J. Azamat","doi":"10.22036/PCR.2020.222756.1742","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"543-556"},"PeriodicalIF":1.4000,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study\",\"authors\":\"Nasser Saadat Tabrizi, B. Vahid, J. Azamat\",\"doi\":\"10.22036/PCR.2020.222756.1742\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":20084,\"journal\":{\"name\":\"Physical Chemistry Research\",\"volume\":\"8 1\",\"pages\":\"543-556\"},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2020-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Research\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.22036/PCR.2020.222756.1742\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.22036/PCR.2020.222756.1742","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.