Boron nitride nanotube–salt–water hybrid:crystalline precipitation

Abstract

Abstract Molecular dynamics simulation is used to study the transport characteristics of NaCl solution in boron nitride nanotubes (BNNTs). It presents an interesting and well-supported MD study of the crystallization of NaCl from its water solution under the confinement of a 3 nm thick boron nitride nanotube with varied surface charging conditions. The results of the molecular dynamics simulation indicate that NaCl crystallization occurs in charged BNNTs at room temperature when the concentration of NaCl solution reaches about 1.2 M. The reason for this phenomenon is as follows: when the number of ions in the nanotubes is high, the double electric layer that forms at the nanoscale near the charged wall surface, the hydrophobicity of BNNTs, and the interaction among ions cause ions to aggregate in the nanotubes. As the concentration of NaCl solution increases, the concentration of ions when they aggregate in the nanotubes reaches the saturation concentration of the NaCl solution, resulting in the crystalline precipitation phenomenon.