Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine

M. Yusupov, E. C. Neyts, P. Simon, Golibjon Berdiyorov, R. Snoeckx, A. C T Van Duin, A. Bogaerts

Research output: Contribution to journalArticle

58 Citations (Scopus)

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, HO2andH2O2) 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.

Original languageEnglish
Article number025205
JournalJournal of Physics D: Applied Physics
Volume47
Issue number2
DOIs
Publication statusPublished - 15 Jan 2014
Externally publishedYes

Fingerprint

medicine
Medicine
Molecular dynamics
Oxygen
molecular dynamics
Plasmas
organisms
Liquid films
Water
Computer simulation
Liquids
oxygen
liquids
water
Biomolecules
simulation
travel
Plasma interactions
Hydrogen
Beam plasma interactions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials
  • Acoustics and Ultrasonics
  • Surfaces, Coatings and Films

Cite this

Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine. / Yusupov, M.; Neyts, E. C.; Simon, P.; Berdiyorov, Golibjon; Snoeckx, R.; Van Duin, A. C T; Bogaerts, A.

In: Journal of Physics D: Applied Physics, Vol. 47, No. 2, 025205, 15.01.2014.

Research output: Contribution to journalArticle

Yusupov, M. ; Neyts, E. C. ; Simon, P. ; Berdiyorov, Golibjon ; Snoeckx, R. ; Van Duin, A. C T ; Bogaerts, A. / Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine. In: Journal of Physics D: Applied Physics. 2014 ; Vol. 47, No. 2.
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