Communication : Interaction of BrO radical with the surface of water
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Author(s)
Detail(s)
Original language | English |
---|---|
Article number | 241102 |
Journal / Publication | Journal of Chemical Physics |
Volume | 145 |
Issue number | 24 |
Publication status | Published - 28 Dec 2016 |
Externally published | Yes |
Link(s)
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.
Bibliographic Note
Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
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.
In: Journal of Chemical Physics, Vol. 145, No. 24, 241102, 28.12.2016.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review