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Title: Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser

Abstract

The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 10 6 J/cm 2. These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. Finally, this exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [3]; ORCiD logo [4];  [1];  [1];  [3];  [3];  [2];  [3];  [3];  [5];  [3]; ORCiD logo [6]; ORCiD logo [7];  [8]
  1. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science
  2. Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States). Linac Coherent Light Source (LCLS)
  4. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Photon Science
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  6. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; Univ. of Hamburg (Germany). Dept. of Physics; Univ. of Hamburg (Germany). Centre for Ultrafast Imaging
  7. Uppsala Univ. (Sweden). Dept. of Physics and Astronomy and Dept. of Cell and Molecular Biology
  8. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1458456
Alternate Identifier(s):
OSTI ID: 1570664
Report Number(s):
BNL-212174-2019-JAAM
Journal ID: ISSN 0027-8424; TRN: US1901440
Grant/Contract Number:  
AC02-76SF00515; P41GM103393; AC52-07NA27344; SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 115; Journal Issue: 22; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS; Serial Femtosecond Crystallography; X-ray Free-Electron Laser; non-local thermodynamics equilibrium; ultrafast phase transition; molecular dynamics

Citation Formats

Beyerlein, Kenneth R., Jonsson, H. Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sa?a, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Sokaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, and Caleman, Carl. Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser. United States: N. p., 2018. Web. doi:10.1073/pnas.1711220115.
Beyerlein, Kenneth R., Jonsson, H. Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sa?a, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Sokaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, & Caleman, Carl. Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser. United States. doi:10.1073/pnas.1711220115.
Beyerlein, Kenneth R., Jonsson, H. Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sa?a, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Sokaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, and Caleman, Carl. Mon . "Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser". United States. doi:10.1073/pnas.1711220115. https://www.osti.gov/servlets/purl/1458456.
@article{osti_1458456,
title = {Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser},
author = {Beyerlein, Kenneth R. and Jonsson, H. Olof and Alonso-Mori, Roberto and Aquila, Andrew and Bajt, Sa?a and Barty, Anton and Bean, Richard and Koglin, Jason E. and Messerschmidt, Marc and Ragazzon, Davide and Sokaras, Dimosthenis and Williams, Garth J. and Hau-Riege, Stefan and Boutet, Sebastien and Chapman, Henry N. and Timneanu, Nicusor and Caleman, Carl},
abstractNote = {The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 106 J/cm2. These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. Finally, this exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state.},
doi = {10.1073/pnas.1711220115},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 22,
volume = 115,
place = {United States},
year = {2018},
month = {5}
}

Journal Article:
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Cited by: 2 works
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Figures / Tables:

Fig. 1 Fig. 1: A narrow jet of room temperature water was injected using a GDVN into the 200 nm X-ray focus of the CXI end station of the LCLS. Diffraction patterns from single pulses were recorded on a CS-PAD detector with a post-sample attenuator made of a Tungsten alloy film positionedmore » downstream of the sample. The scattered signals from pulses of short (25 fs) and long (75 fs) duration were processed and analyzed. A combination of NLTE modeling and MD simulations was used to follow the dynamics of the atoms during the exposure to intense X-ray radiation. Upper Left and Lower Right depict the broken bonds found in the simulations. The water transitions into a warm dense matter state during the pulse and leads ultimately to a local explosion of the water jet (12).« less

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Works referenced in this record:

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    Works referencing / citing this record:

    Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser
    dataset, January 2018

    • Beyerlein, Kenneth; Jönsson, H.
    • Coherent X-ray Imaging Data Bank (Lawrence Berkeley National Laboratory); Uppsala University, DESY, CFEL, SLAC
    • DOI: 10.11577/1435597

    Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser
    text, January 2018

    • Beyerlein, Kenneth R.; Jönsson, H. Olof; Alonso-Mori, Roberto
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
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    Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser
    dataset, January 2018

    • Beyerlein, Kenneth; Jönsson, H.
    • Coherent X-ray Imaging Data Bank (Lawrence Berkeley National Laboratory); Uppsala University, DESY, CFEL, SLAC
    • DOI: 10.11577/1435597

    GROMACS 3.0: a package for molecular simulation and trajectory analysis
    journal, August 2001

    • Lindahl, Erik; Hess, Berk; van der Spoel, David
    • Journal of Molecular Modeling, Vol. 7, Issue 8
    • DOI: 10.1007/s008940100045

    Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Project
    journal, March 2012

    • Graziani, Frank R.; Batista, Victor S.; Benedict, Lorin X.
    • High Energy Density Physics, Vol. 8, Issue 1
    • DOI: 10.1016/j.hedp.2011.06.010

    FreeDam – A webtool for free-electron laser-induced damage in femtosecond X-ray crystallography
    journal, March 2018


    X-ray and Neutron Scattering of Water
    journal, April 2016

    • Amann-Winkel, Katrin; Bellissent-Funel, Marie-Claire; Bove, Livia E.
    • Chemical Reviews, Vol. 116, Issue 13
    • DOI: 10.1021/acs.chemrev.5b00663

    The missing term in effective pair potentials
    journal, November 1987

    • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
    • The Journal of Physical Chemistry, Vol. 91, Issue 24
    • DOI: 10.1021/j100308a038

    All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
    journal, April 1998

    • MacKerell, A. D.; Bashford, D.; Bellott, M.
    • The Journal of Physical Chemistry B, Vol. 102, Issue 18
    • DOI: 10.1021/jp973084f

    On the Feasibility of Nanocrystal Imaging Using Intense and Ultrashort X-ray Pulses
    journal, December 2010

    • Caleman, Carl; Huldt, Gösta; Maia, Filipe R. N. C.
    • ACS Nano, Vol. 5, Issue 1
    • DOI: 10.1021/nn1020693

    Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature
    journal, June 2014

    • Sellberg, J. A.; Huang, C.; McQueen, T. A.
    • Nature, Vol. 510, Issue 7505
    • DOI: 10.1038/nature13266

    Self-terminating diffraction gates femtosecond X-ray nanocrystallography measurements
    journal, December 2011


    Ultrabright X-ray laser scattering for dynamic warm dense matter physics
    journal, March 2015


    Liquid explosions induced by X-ray laser pulses
    journal, May 2016

    • Stan, Claudiu A.; Milathianaki, Despina; Laksmono, Hartawan
    • Nature Physics, Vol. 12, Issue 10
    • DOI: 10.1038/nphys3779

    A high-quality x-ray scattering experiment on liquid water at ambient conditions
    journal, November 2000

    • Hura, Greg; Sorenson, Jon M.; Glaeser, Robert M.
    • The Journal of Chemical Physics, Vol. 113, Issue 20
    • DOI: 10.1063/1.1319614

    Injector for scattering measurements on fully solvated biospecies
    journal, March 2012

    • Weierstall, U.; Spence, J. C. H.; Doak, R. B.
    • Review of Scientific Instruments, Vol. 83, Issue 3
    • DOI: 10.1063/1.3693040

    Simulations of radiation damage in biomolecular nanocrystals induced by femtosecond X-ray pulses
    journal, September 2011


    Gas dynamic virtual nozzle for generation of microscopic droplet streams
    journal, September 2008

    • DePonte, D. P.; Weierstall, U.; Schmidt, K.
    • Journal of Physics D: Applied Physics, Vol. 41, Issue 19, Article No. 195505
    • DOI: 10.1088/0022-3727/41/19/195505

    The Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS)
    journal, March 2010


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.