Water phase transition induced by a Stone-Wales defect in a boron nitride nanotube

The quantum and molecular dynamics simulations were performed on two finite length (5,5) nondefective and Stone-Wales (SW)-defective boron nitride nanotubes (BNNTs) to evaluate the effect of the SW defect on water behavior inside BNNT. Water in an SW-defective (5,5) BNNT was observed to have fewer translocation events, longer translocation time, and a higher axial diffusion coefficient compared to water in a nondefective (5,5) BNNT.