Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 34: Computational Materials Modelling - Matter-Particle Interaction
MM 34.2: Talk
Wednesday, March 18, 2020, 10:30–10:45, IFW D
Post-ionization dynamics in proton-irradiated ice — •Daniel Muñoz-Santiburcio — CIC nanoGUNE, San Sebastián, Spain
Ion irradiation of water systems is receiving an increasing attention due to many important applications. In the case of liquid ice the main interests are the radiation damage of biological tissues and radiation treatment of tumors, while for water ice the interest concerns astrophysical/chemical processes taking place in interstellar dust, comets, asteroids and satellites.
Here I will show, in a first step, how it is possible to use the results of Ehrenfest MD simulations of the irradiation of ice with highly energetic protons to define plausible single- and double-ionized ice configurations; and in a second step, how these can be propagated via remarkably challenging ab initio MD simulations in order to observe different chemical reactions: i) the ultrafast conversion of the water cation H2O+ into the hydroxy radical HO· plus the solvated H+ which undergoes fast Grotthuss diffusion, and ii) the formation of H2O2 after the fragmentation of two neighboring H2O+.