Communication: Interaction of BrO radical with the surface of water

Chongqin Zhu, Yurui Gao, Jie Zhong, Yingying Huang, Joseph S. Francisco, Xiao Cheng Zeng

Research output: Contribution to journalArticle

2 Scopus citations

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.

Original languageEnglish (US)
Article number241102
JournalJournal of Chemical Physics
Volume145
Issue number24
DOIs
StatePublished - Dec 28 2016

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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