title: Communication: Interaction of BrO radical with the surface of water.
abstract: Solvation of a BrO radical in a slab of water is investigated using adaptive buffered force quantum mechanics/molecular mechanics (QM/MM) dynamics simulations. The simulation results show that the BrO radical exhibits preference towards the water surface with respect to the interior region of the water slab, despite BrO's high affinity to water. Another important finding is the weakening of (BrO)Br⋯O(water) interaction at the water surface due to competitive interactions between (BrO)Br⋯O(water) and (water)H⋯O(water). As such, the BrO-water slab interaction is dominated by (BrO)O⋯H(water) interaction, contrary to that in the gas phase, suggesting that the reactive site for the BrO radical at the air/water surface is more likely the Br site. The conclusion from this study can offer deeper insight into the reactivity of the BrO radical at the air/water interface, with regard to atmospheric implications.
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
authors.forename: Chongqin
authors.initials: C
authors.lastname: Zhu
authors.affiliation: Department of Physics and Astronomy, California State University, Northridge, Northridge, California 91330-8268, USA.
authors.forename: Yurui
authors.initials: Y
authors.lastname: Gao
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
authors.forename: Jie
authors.initials: J
authors.lastname: Zhong
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
authors.forename: Yingying
authors.initials: Y
authors.lastname: Huang
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
authors.forename: Joseph S
authors.initials: JS
authors.lastname: Francisco
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng