Molecular dynamics simulation of permeation of water, ethanol and mixture of them from boron nitride nanotube

Molecular dynamics simulation is one of the efficient methods for investigating the permeation of fluidsthrough nanochanals. Boron nitride nanotubes (BNNT) were reported as isosteres of CNTs with unique physicalproperties. . We can use BNNTs as separation devices, because BNNTs permit ethanol molecules to pass it but ignorepassing water molecules in mixture of water and ethanol. In mixture of water and ethanol we observed that just ethanolmolecules can pass from a (13, 13) BNNT. Radial distribution functions (RDF’s) and the integrations of them fornanotube-water and nanotube-ethanol inside the nanotube shows that complete separation of mixtures of water/ethanolby means of a (13, 13) BNNT can be done.

کلیدواژه ها:

Nanotube ، Boron nitride nanotube ، permeation ، Molecular dynamics simulation