An anisotropic dressed pairwise potential model for the adsorption of noble gases on boron nitride sheets

Abstract

Development of empirical potentials with accurate parameterization is indispensable while modeling large-scale systems. Herein, we report accurate parameterization of an anisotropic dressed pairwise potential model (PPM) for probing the adsorption of noble gases, He, Ne, Ar and Kr on boron nitride sheets. For the noble gas binding on B₄₈N₄₈H₂₄, we carried out a least-squares fit analysis of the dispersion and dispersionless contributions of the interaction potential separately. The transferability of the parameters for a range of molecular model systems of boron nitride is further established. The dressed PPM is then used in conjunction with a global optimization technique, namely particle swarm optimization (PSO) to assess the possibility of performing large-scale simulations with the PPM-PSO methodology. The results obtained for the adsorption of 2–5 noble gases on BN sheets establish the proof-of-concept, encouraging the pursuit of large-scale simulations using the PPM-PSO approach.