Title
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicineReactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Plasma, laser ablation and surface modeling - Antwerp (PLASMANT)
Publication type
article
Publication
London,
Subject
Physics
Chemistry
Source (journal)
Journal of physics: D: applied physics. - London
Volume/pages
47(2014):2, p. 1-9
ISSN
0022-3727
Article Reference
025205
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular.
E-info
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