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Auger electron cascades in water and ice
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Molecular biophysics.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Molecular biophysics.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Molecular biophysics.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Molecular biophysics.
2004 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 299, 277-283 p.Article in journal (Refereed) Published
Abstract [en]

Secondary electron cascades can induce significant ionisation in condensed matter due to electron–atom collisions. This is of interest in the context of diffraction and imaging using X-rays, where radiation damage is the main limiting factor for achieving high resolution data. Here we present new results on electron-induced damage on liquid water and ice, from the simulation of Auger electron cascades. We have compared our theoretical estimations to the available experimental data on elastic and inelastic electron–molecule interactions for water and found the theoretical results for elastic cross-sections to be in very good agreement with experiment. As a result of the cascade we find that the average number of secondary electrons after 100 fs in ice is about 25, slightly higher than in water, where it is about 20. The difference in damage between ice and water is discussed in the context of sample handling for biomolecular systems.

Place, publisher, year, edition, pages
2004. Vol. 299, 277-283 p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-95959DOI: 10.1016/j.chemphys.2003.10.011PubMedID: 2004OAI: oai:DiVA.org:uu-95959DiVA: diva2:170353
Available from: 2007-05-16 Created: 2007-05-16 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Towards Single Molecule Imaging - Understanding Structural Transitions Using Ultrafast X-ray Sources and Computer Simulations
Open this publication in new window or tab >>Towards Single Molecule Imaging - Understanding Structural Transitions Using Ultrafast X-ray Sources and Computer Simulations
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

X-ray lasers bring us into a new world in photon science by delivering extraordinarily intense beams of x-rays in very short bursts that can be more than ten billion times brighter than pulses from other x-ray sources. These lasers find applications in sciences ranging from astrophysics to structural biology, and could allow us to obtain images of single macromolecules when these are injected into the x-ray beam.

A macromolecule injected into vacuum in a microdroplet will be affected by evaporation and by the dynamics of the carrier liquid before being hit by the x-ray pulse. Simulations of neutral and charged water droplets were performed to predict structural changes and changes of temperature due to evaporation. The results are discussed in the aspect of single molecule imaging.

Further studies show ionization caused by the intense x-ray radiation. These simulations reveal the development of secondary electron cascades in water. Other studies show the development of these cascades in KI and CsI where experimental data exist. The results are in agreement with observation, and show the temporal, spatial and energetic evolution of secondary electron cascades in the sample.

X-ray diffraction is sensitive to structural changes on the length scale of chemical bonds. Using a short infrared pump pulse to trigger structural changes, and a short x-ray pulse for probing it, these changes can be studied with a temporal resolution similar to the pulse lengths. Time resolved diffraction experiments were performed on a phase transition during resolidification of a non-thermally molten InSb crystal. The experiment reveals the dynamics of crystal regrowth.

Computer simulations were performed on the infrared laser-induced melting of bulk ice, giving a comprehension of the dynamics and the wavelength dependence of melting. These studies form a basis for planning experiments with x-ray lasers.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2007. 77 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 315
Keyword
Molecular biophysics, XFEL, Ultrafast Melting, InSb, Molecular Dynamics, Water Cluster, Evaporation, Secondary Electron, Photo-cathode, Electron Scattering, Energy Loss Function, Single Particle Imaging, X-ray Diffraction, Water, Ice, KI, CsI, Molekylär biofysik
Identifiers
urn:nbn:se:uu:diva-7915 (URN)978-91-554-6911-5 (ISBN)
Public defence
2007-06-07, B41, Biomedical Centre, Husargatan 3, Uppsala, 09:15 (English)
Opponent
Supervisors
Available from: 2007-05-16 Created: 2007-05-16 Last updated: 2010-03-16Bibliographically approved

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Timneanu, NicusorCaleman, CarlHajdu, Janosvan der Spoel, David

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