Molecular dynamics simulation of nucleation of KBr clusters confined within armchair single-walled carbon nanotubes

Abstract

We carry out molecular dynamics (MD) simulation studies on the phase transition and nucleation of (KBr) N clusters confined within armchair single-walled carbon nanotubes ((R,R)-SWNTs) with Born–Mayer–Huggins’ potential functions for the ion–ion interactions and simple Lennard-Jones potentials for the ion–carbon interactions. A novel crystallite of KBr cluster inside (R,R)-SWNT is observed during slow cooling or quenching runs. Some important thermodynamic and dynamic parameters are estimated. The effect of (R,R)-SWNT on nucleation and phase transition of KBr clusters is analyzed and discussed.