Atomistic simulations to study the effect of water molecules on the mechanical behavior of functionalized and non-functionalized boron nitride nanosheets

Abstract

In this article, structural stability and mechanical behaviour of dry and water submerged boron nitride nanosheets (BNNS) were investigated with the help of molecular dynamics (MD) based simulations. MD based simulations were performed with the help of reactive force field (ReaxFF), transferable intermolecular potential (TIP3P) and Lennard-Jones (L-J) potentials for capturing the atomistic interaction in BNNS, water molecules and the interface between the two, respectively. Simulations were performed with pristine as well as hydrogenated BNNS in dry and water submerged state. Radial distribution function in conjunction with full width half maximum values were used to predict the atomic stability of BNNS in dry and water submerged condition. It was concluded from the simulations that water submerged BNNS are more stable as compared to dry nanosheets. Results presented in this research article will help in exploring the full potential of BNNS for water submerged applications that include water desalination.