Electron beam induced reactions

Mechanistic studies of electron beam processes using experimental and theoretical methods are carried out at the IOM. Quantum chemical studies of reaction mechanisms are complemented by tight-binding-based metadynamics simulations, which facilitate to screen the chemical reaction space. In addition, coarse grain models are developed to study the influence of electron beam crosslinking on the mechanical properties of biocompatible materials.

 

Expertise

  • Coarse-grain models to study the influence of electron beam crosslinking on mechanical properties of materials
  • Static quantum chemical methods for studying the reactivity of radicals
  • Tight-binding based metadynamics simulation approaches to screen the chemical reaction space

Highlights

  • Reagent-free programming of shape-memory behavior in gelatin by electron beams: Experiments and modeling

    S. Riedl, S. G. Mayr
    Phys. Rev. Appl. 9 (2018) 024011
    https://doi.org/10.1103/PhysRevApplied.9.024011

    We show how gelatine can be transformed into a material with a shape memory effect by electron beam irradiation. In addition to the experimental quantification of this effect, a modeling approach is presented that allows to predict material properties.

  • Elucidating the Role of Halides and Iron during Radiolysis-Driven Oxidative Etching of Gold Nanocrystals Using Liquid Cell Transmission Electron Microscopy and Pulse Radiolysis

    Michelle F. Crook, Christian Laube, Ivan A. Moreno-Hernandez, Axel Kahnt, Stefan Zahn, Justin C. Ondry, Aijia Liu, A. Paul Alivisatos
    J. Am. Chem. Soc. 143 (2021) 11703–11713
    https://doi.org/10.1021/jacs.1c05099

    Complete Active Space Self Consistent Field (CASSCF) calculations were employed to identify the electronic structure of an iron complex generated by electron beam. The complex significantly affects the etching of gold nanocrystals.

  • Radiation-induced graft immobilization (RIGI): Covalent binding of non-vinyl compounds on polymer membranes

    M. Schmidt, S. Zahn, F. Gehlhaar, A. Prager, J. Griebel, A. Kahnt, W. Knolle, R. Konieczny, R. Gläser, A. Schulze
    Polymers 13 (2021) 1849-1868
    https://doi.org/10.3390/polym13111849

    The immobilization of molecular compounds on polyvinylidenfluoride by electron beam irradiation is investigated. Experimental studies are complemented by quantum chemistry approaches.