Communication : Interaction of BrO radical with the surface of water

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Chongqin Zhu
  • Yurui Gao
  • Jie Zhong
  • Yingying Huang
  • Joseph S. Francisco

Detail(s)

Original languageEnglish
Article number241102
Journal / PublicationJournal of Chemical Physics
Volume145
Issue number24
Publication statusPublished - 28 Dec 2016
Externally publishedYes

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.

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Citation Format(s)

Communication: Interaction of BrO radical with the surface of water. / Zhu, Chongqin; Gao, Yurui; Zhong, Jie et al.
In: Journal of Chemical Physics, Vol. 145, No. 24, 241102, 28.12.2016.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review