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Evaporation from water clusters containing singly charged ions
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
2007 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 9, no 37, 5105-5111 p.Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics simulations were used to study the evaporation from water clusterscontaining either ClÀ, H2PO4À, Na+ or NH4+ ions. The simulations ranged between 10 and500 ns, and were performed in vacuum starting at 275 K. A number of different models were usedincluding polarizable models. The clusters contain 216 or 512 molecules, 0, 4 or 8 of which wereions. The ions with hydrogen bonding properties do not affect evaporation, even though thephosphate ions have a pronounced ion–ion structure and tend to be inside the cluster whereasammonium shows little ion–ion structure and has a distribution within the cluster similar to thatof the water molecules. Since the individual ion–water interactions are much stronger in the caseof Na+–water and ClÀ–water clusters, evaporation is somewhat slower for clusters containingthese ions. It seems therefore that the main determinant of the evaporation rate in ion–waterclusters is the strength of the interaction. Fission of droplets that contain more ions than allowedaccording to the Rayleigh limit seems to occur more rapidly in clusters containing ammoniumand sodium ions.

Place, publisher, year, edition, pages
2007. Vol. 9, no 37, 5105-5111 p.
Keyword [en]
Sodium ion, Droplet, Aqueous solution, Distribution, Ammonium ion, Structure, Phosphates, Hydrogen bond, Models, Simulation, Molecular dynamics method, Ions, Water, Evaporation
National Category
Biological Sciences
Identifiers
URN: urn:nbn:se:uu:diva-95964DOI: 10.1039/b706243eISI: 000249564300005PubMedID: 17878986 [OAI: oai:DiVA.org:uu-95964DiVA: diva2:170358
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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Caleman, Carl

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