Removal of nitrate ion from water using boron nitride nanotubes: Insights from molecular dynamics simulations

Removal of nitrate ions, as a pollutant, from water using armchair boron nitride nanotubes (BNNTs) was investigated by molecular dynamics (MD) simulations. The investigated system included a BNNT embedded between two graphene sheets as a membrane. This membrane was immersed into a water box containing nitrate ions. For the removal of nitrates, an external pressure was applied to the system. Six types of armchair BNNTs with different diameter including (4,4), (5,5), (6,6), (7,7), (8,8) and (9,9) BNNTs were used. The simulation results showed that the BNNTs with different diameters acted differently relative to permeation of nitrate ions and water molecules. The permeation of nitrate ions through the BNNTs was dependent on the applied pressures and the diameter of nanotubes. The flow rate of water through BNNTs was increased by increasing the diameter of the nanotubes. (C) 2016 Elsevier B.V. All rights reserved.