title: Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets.
abstract: Molecular dynamics simulations were performed to investigate the separation of trihalomethanes (THMs) from water using boron nitride nanosheets (BNNSs). The studied systems included THM molecules and a functionalized BNNS membrane immersed in an aqueous solution. An external pressure was applied to the z axis of the systems. Two functionalized BNNSs with large fluorinated-hydrogenated pore (F-H-pores) and small hydrogen-hydroxyl pore (H-OH-pores) were used. The pores of the BNNS membrane were obtained by passivating each nitrogen and boron atoms at the pore edges with fluorine and hydrogen atoms in the large pore or with hydroxyl and hydrogen atoms in the small pore. The results show that the BNNS with a small functionalized pore was impermeable to THM molecules, in contrast to the BNNS with a large functionalized pore. Using these membranes, water contaminants can be removed at lower cost.
authors.affiliation: Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-16471, Tabriz, Iran.
authors.forename: Jafar
authors.initials: J
authors.lastname: Azamat
authors.affiliation: Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-16471, Tabriz, Iran. a_khataee@tabrizu.ac.ir.
authors.forename: Alireza
authors.initials: A
authors.lastname: Khataee
authors.affiliation: School of Mechanical Engineering, Yeungnam University, 712-749, Gyeongsan, South Korea. swjoo@yu.ac.kr.
authors.forename: Sang Woo
authors.initials: SW
authors.lastname: Joo
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D060766:Drinking Water / Q000737:chemistry*; D005461:Fluorine / Q000737:chemistry; D006801:Humans; D006859:Hydrogen / Q000737:chemistry; D008567:Membranes, Artificial; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D011312:Pressure; D022882:Trihalomethanes / Q000302:isolation & purification*; D014874:Water Pollutants, Chemical / Q000302:isolation & purification*; D018508:Water Purification / Q000379:methods
chemical_list: D001896:Boron Compounds; D060766:Drinking Water; D008567:Membranes, Artificial; D022882:Trihalomethanes; D014874:Water Pollutants, Chemical; D005461:Fluorine; C017282:boron nitride; D006859:Hydrogen
keywords: Boron nitride nanosheet; Density profile; Radial distribution function; Trihalomethanes