Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets
- 308 Downloads
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.
KeywordsBoron nitride nanosheet Trihalomethanes Density profile Radial distribution function
The authors thank the University of Tabriz and the Iranian Nanotechnology Initiative Council for support. This work is funded by the research grant NRF-2015-002423 of the National Research Foundation of Korea.
- 2.Cech I, Smith V, Henry J et al (1982) Spatial and seasonal variations in concentration of trihalomethanes in drinking water. In: Albaiges J (ed) Analytical techniques in environmental chemistry. Pergamon, Oxford, pp 19–38. doi: 10.1016/B978-0-08-028740-9.50006-9
- 28.Bird GA (1994) Molecular gas dynamics and the direct simulation of gas flows. Oxford Engineering Science Series, New YorkGoogle Scholar
- 36.Ciccotti G, Frenkel D, McDonald IR (1987) Simulation of liquids and solids: molecular dynamics and monte carlo methods in statistical mechanics. North Holland, New YorkGoogle Scholar
- 38.Frenkel D, Smit B (2001) Understanding molecular simulation: from algorithms to applications, vol. 1. Academic, New YorkGoogle Scholar
- 40.MacKerell AD, Bashford D, Bellott DRL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FTK, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE, Roux B, Schlenkrich M, Smith JC, Stote R, Straub J, Watanabe M, Wiórkiewicz-Kuczera J, Yin D, Karplus M (1998) All-atom empirical potential for molecular modeling and dynamics studies of proteins. J Phys Chem B 102(18):3586–3616. doi: 10.1021/jp973084f CrossRefGoogle Scholar
- 46.Gong X, Li J, Lu H, Wan R, Li J, Hu J, Fang H (2007) A charge-driven molecular water pump. Nat Nanotechnol 2(11):709–712, http://www.nature.com/nnano/journal/v2/n11/suppinfo/nnano.2007.320_S1.html CrossRefGoogle Scholar