Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session P17: Matter in Extreme Environments: Theoretical Methods and Applications I
2:30 PM–5:18 PM,
Wednesday, March 6, 2019
BCEC
Room: 156A
Sponsoring
Unit:
DCOMP
Chair: Tiange Bi
Abstract: P17.00009 : Radiation Induced Dissociation Pathways and Charge Redistribution in X-ray Free-Electron Laser Imaging*
4:30 PM–4:42 PM
Presenter:
Oscar Grånäs
(Department of Physics and Astronomy, Uppsala University)
Author:
Oscar Grånäs
(Department of Physics and Astronomy, Uppsala University)
In this study, we use first-principles based methods to study the effect of radiation induced ionization of seven amino-acids. We benchmark a hierarchy of methods, considering theory on the level of Born-Oppenheimer molecular dynamics as well as non-adiabatic molecular dynamics. In addition, we study the impact on our results of how the ionization process is approximated. In order to estimate the effects of radiation damage on structural recovery, we study dissociation pathways, fragmentation statistics and charge redistribution.
*The Strategic Research Foundation (SSF), grant ICA16-0037
The Swedish Science Council (VR), grant 637-2013-7303
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