Molecular dynamics simulations of removal of cyanide from aqueous solution using boron nitride nanotubes

A snapshot of the simulated box (cyan: carbon and blue: nitrogen atoms in nanotube and cyanide; pink: boron; green: potassium; red: oxygen; and white: hydrogen). Two water reservoirs are attached to each side of the box. In the glass region (vdW representation), external forces are applied on water...

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Bibliographic Details
Published in:Computational materials science 2017-02, Vol.128, p.8-14
Main Authors: Azamat, Jafar, Khataee, Alireza
Format: Article
Language:English
Subjects:
Aqueous solutions
Boron nitride
Boron nitride nanotube
Computer simulation
Cyanide
Cyanides
Electric fields
Graphene
Molecular dynamics
Nanotubes
Water pollutant
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Summary:A snapshot of the simulated box (cyan: carbon and blue: nitrogen atoms in nanotube and cyanide; pink: boron; green: potassium; red: oxygen; and white: hydrogen). Two water reservoirs are attached to each side of the box. In the glass region (vdW representation), external forces are applied on water molecules to create a pressure drop across the membrane. [Display omitted] •Cyanide removal using BN nanotube was investigated by MD simulation.•The RDFs between water and BN nanotube s were calculated.•Density profile of cyanides in the simulation box was evaluated.•Structure of water molecules in the simulation system was studied. Cyanide is a highly toxic chemical compound in all forms and used in many metallurgical and chemical synthesis methods. A huge amount of cyanide is discharged in effluents from different industries. Therefore, the removal of cyanide from aqueous solution by boron nitride (BN) nanotube as a membrane was investigated through molecular dynamics simulations. The considered system comprised a BN nanotube inserted between two graphene nanosheets and water containing cyanide ions. External pressure and electric fields were used for the removal of cyanide ions. Four types of armchair BN nanotubes were used with different diameter from 6.90Å to 11.07Å. Nanotubes performance relative to permeation of cyanide and water was different and the amount of species passing was dependent on the applied pressures, electric fields and the diameter of nanotubes.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2016.10.040