TY - JOUR ID - 108125 TI - Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study JO - Physical Chemistry Research JA - PCR LA - en SN - 2322-5521 AU - Saadat Tabrizi, Nasser AU - Vahid, Behrouz AU - Azamat, Jafar AD - Department of Chemical Engineering, Tabriz Branch, Islamic Azad University, Tabriz, Iran AD - Department of Basic Sciences, Farhangian University, Tehran, Iran Y1 - 2020 PY - 2020 VL - 8 IS - 3 SP - 543 EP - 556 KW - Boron nitride nanosheet KW - Functionalized membrane KW - Arsenite KW - Molecular Dynamics Simulation DO - 10.22036/pcr.2020.222756.1742 N2 - 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. UR - https://www.physchemres.org/article_108125.html L1 - https://www.physchemres.org/article_108125_76dda98edbd5aa03c6932748813886f6.pdf ER -