Molecular dynamics simulation of NaCl at the air/water interface with shell model

Molecular dynamics simulations of two concentrations of aqueous sodium chloride in extended slab with air/water interface were carried out using polarizable shell model. The simulation results present a propensity of chloride ions for the air/water interface, which is in good agreement with previous simulations employing more sophisticated polarizable potentials. This study manifests that the simple shell model is available to investigate the ions’ behaviors at air/water interface and has potential applications due to its cheap computation.