Energetics of the adsorption of iodide ion at the air-water interface

Ion adsorption at air-water (a/w) interfaces has been extensively probed due to its
significance in a large number of phenomena in environmental science, chemical
physics, biophysics, etc. Recently, our group has investigated the ion-capillary wave
interaction and its impact on the energetics of ion adsorption at an a/w interface
considering generic ion. However, the specific ion adsorption behavior is more
important, especially for those ions having a favorable energy of adsorption at the
air/water interface. Therefore, we employed molecular dynamics method to study
the iodine ion-capillary wave interaction. We reconstruct the potential of mean
force using the distance between ion and the Gibbs dividing surface as the reaction
coordinate. Furthermore, by analyzing the response of the system to the presence of
iodine at the interface, e.g., the energetic change, the change in the overall
fluctuations of surface and interfacial water, etc. we shed light to the understanding
of the iodine ion adsorption at air/water interface.