Electrostatic dampening dampens the anion propensity for the air-water interface.
Molecular dynamics simulations with polarizable potentials and electrostatic dampening were carried out to understand the influence of electrostatic dampening on the propensity of anions for the air-water interface. New anion molecular models incorporating these features were developed for this work. The results showed that electrostatic dampening reduced the average anion induced dipole in bulk water, in agreement with previous investigations [M. Masia, J. Chem. Phys. 128, 18 (2008)]. As a consequence, electrostatic dampening was found to significantly reduce, but not eliminate, the influence of polarizability on the anion propensity for the air-water interface. The Br(-) and I(-) models showed reduced propensity for the air-water interface with respect to previous models parametrized in a similar manner, but with no electrostatic dampening.
Wick
Collin D
CD
Louisiana Tech University, Ruston, Louisiana 71270, USA. cwick@latech.edu