SAMOP 2023 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 21: Molecular Physics with X-rays
MO 21.4: Vortrag
Freitag, 10. März 2023, 11:45–12:00, F102
Chemical effects on the dynamics of organic molecules irradiated with high intensity x rays — •Sourav Banerjee1,2, Zoltan Jurek1,2,3, Malik Muhammad Abdullah2, and Robin Santra1,2,3,4 — 1Center for Free-Electron Laser Science (CFEL), Notkestr. 85, 22607 Hamburg, Germany — 2Deutsches Elektronen-Synchrotron (DESY), Notkestr. 85, 22607 Hamburg, Germany — 3The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg, Germany — 4Department of Physics, Universität Hamburg, Notkestr. 9-11, 22607 Hamburg, Germany
High intensity ultra-short x-ray pulses, produced by X-ray free-electron lasers (XFEL), induce complex dynamics in matter. Over the past several years, numerical simulations for various molecular systems and clusters have successfully been performed with the classical molecular dynamics (MD) based hybrid code XMDYN.
The present study [1] extends the XMDYN toolkit to capture the effect of charge transfer and chemical bonds. The chemical bonds are approximated by the reactive force field (ReaxFF) description. The system under examination is a small organic molecule, glycine, which, being an amino acid, has relevance to general biological systems. Effects on key quantities, e.g., time dependent charge states, etc. are analyzed. The present study suggests that the chemical effects are of importance for realistically achievable fluences, whereas bondless simulation is accurate for high fluence.
[1] S. Banerjee et al., Struct. Dyn. 9, 054101 (2022) and references therein.