On NO3--H2O interactions in aqueous solutions and at interfaces -: art. no. 066101

A model for the molecular mechanism of nitrate interaction with water liquid/vapor interface using molecular dynamics (MD), is examined. The constrained molecular-dynamics technique was used to investigate the transport of a nitrate ion across the liquid/vapor interface, and nitrate-ion-water polarization potential that accurately reproduced the solvation properties of hydrated nitrate ion was employed. The study revealed that the polarizable nitrate-ion-water model could predict bulk solvation properties and experimental gas phase hydration enthalpies for small clusters. The experiment results show that the probability of finding the nitrate anion at the aqueous interface is small.