PNNL

Abstract

Constrained molecular dynamics technique was employed to investigate the transport of a nitrate ion across the water liquid/vapor interface. We developed the nitrate ion-water polarizable potential capable of describing well the solvation properties of the hydrated nitrate ion. The computed free energy profile for the transfer of the nitrate ion across the air/water interface increases monotonically as the nitrate ion approaches the Gibbs dividing surface from the bulk liquid side. The computed density profiles of 1M KNO3 salt solution slab indicate that the nitrate and potassium ions are both found below the aqueous interface. Upon analyzing the results, we can conclude that the probability of finding the nitrate anion at the aqueous interface is quite small.