Fadda – CECAM-IRELAND

Peter G. Kusalik¹

¹Department of Chemistry. University of Calgary. 2500 University Drive NW, Calgary, Alberta, T2N 1N4 Canada.

The behaviour of hydroxyl radicals (OH*) in various aqueous environments is crucial to understanding its role in various important reactions within or at the surfaces of water and ice. The OH* is a key chemical species that appears across a diverse range of fields such as cosmic and nuclear reactions, atmospheric chemistry, and the biomolecular mechanisms of aging and fatal diseases such as cancer, for example. OH* has proven to be a very challenging species to investigate because of its highly reactive nature. Here I will report insights into the behaviour of the hydroxyl radical in water and in ice through extensive studies utilizing Car-Parrinello molecular dynamics simulations.

CECAM-IRELAND

Particle Based Simulation of Advanced Materials and Devices, Pharma, Food and Biology

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