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

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

doi:10.1073/pnas.1711220115

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

Journal Article · Mon May 14 00:00:00 EDT 2018 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1711220115· OSTI ID:1458456

^[1];

^[2]; Alonso-Mori, Roberto ^[3]; Aquila, Andrew ^[3];

^[4]; Barty, Anton ^[1]; Bean, Richard ^[1]; Koglin, Jason E. ^[3]; Messerschmidt, Marc ^[3]; Ragazzon, Davide ^[2]; Sokaras, Dimosthenis ^[3]; Williams, Garth J. ^[3]; Hau-Riege, Stefan ^[5]; Boutet, Sebastien ^[3];

^[6];

^[7]; Caleman, Carl ^[8]

Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science
Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
SLAC National Accelerator Lab., Menlo Park, CA (United States). Linac Coherent Light Source (LCLS)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Photon Science
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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
Uppsala Univ. (Sweden). Dept. of Physics and Astronomy and Dept. of Cell and Molecular Biology
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; Uppsala Univ. (Sweden). Dept. of Physics and Astronomy

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC02-76SF00515; P41GM103393; AC52-07NA27344; SC0012704

OSTI ID:: 1458456

Alternate ID(s):: OSTI ID: 1570664; OSTI ID: 1890816

Report Number(s):: BNL-212174-2019-JAAM; LLNL-JRNL-759689; TRN: US1901440

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Vol. 115, Issue 22; ISSN 0027-8424

Publisher:: National Academy of Sciences, Washington, DC (United States)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 27 works

Citation information provided by
Web of Science

References (31)

Simulations of radiation damage as a function of the temporal pulse profile in femtosecond X-ray protein crystallography Jönsson, H. Olof; Tîmneanu, Nicuşor; Östlin, Christofer Journal of Synchrotron Radiation, Vol. 22, Issue 2 https://doi.org/10.1107/S1600577515002878	journal	February 2015
A high-quality x-ray scattering experiment on liquid water at ambient conditions Hura, Greg; Sorenson, Jon M.; Glaeser, Robert M. The Journal of Chemical Physics, Vol. 113, Issue 20 https://doi.org/10.1063/1.1319614	journal	November 2000
The Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS) Boutet, Sébastien; J. Williams, Garth New Journal of Physics, Vol. 12, Issue 3 https://doi.org/10.1088/1367-2630/12/3/035024	journal	March 2010
Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels Morse, Philip M. Physical Review, Vol. 34, Issue 1 https://doi.org/10.1103/PhysRev.34.57	journal	July 1929
Experimental strategies for imaging bioparticles with femtosecond hard X-ray pulses Daurer, Benedikt J.; Okamoto, Kenta; Bielecki, Johan IUCrJ, Vol. 4, Issue 3, p. 251-262 https://doi.org/10.1107/S2052252517003591	journal	April 2017
Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature Sellberg, J. A.; Huang, C.; McQueen, T. A. Nature, Vol. 510, Issue 7505 https://doi.org/10.1038/nature13266	journal	June 2014
Liquid explosions induced by X-ray laser pulses Stan, Claudiu A.; Milathianaki, Despina; Laksmono, Hartawan Nature Physics, Vol. 12, Issue 10 https://doi.org/10.1038/nphys3779	journal	May 2016
Ultrafast self-gating Bragg diffraction of exploding nanocrystals in an X-ray laser Caleman, Carl; Tîmneanu, Nicuşor; Martin, Andrew V. Optics Express, Vol. 23, Issue 2 https://doi.org/10.1364/OE.23.001213	journal	January 2015
Ultrabright X-ray laser scattering for dynamic warm dense matter physics Fletcher, L. B.; Lee, H. J.; Döppner, T. Nature Photonics, Vol. 9, Issue 4 https://doi.org/10.1038/nphoton.2015.41	journal	March 2015
Thermal and nonthermal melting of silicon under femtosecond x-ray irradiation Medvedev, Nikita; Li, Zheng; Ziaja, Beata Physical Review B, Vol. 91, Issue 5 https://doi.org/10.1103/PhysRevB.91.054113	journal	February 2015
GROMACS 3.0: a package for molecular simulation and trajectory analysis Lindahl, Erik; Hess, Berk; van der Spoel, David Journal of Molecular Modeling, Vol. 7, Issue 8 https://doi.org/10.1007/s008940100045	journal	August 2001
Injector for scattering measurements on fully solvated biospecies Weierstall, U.; Spence, J. C. H.; Doak, R. B. Review of Scientific Instruments, Vol. 83, Issue 3 https://doi.org/10.1063/1.3693040	journal	March 2012
Simulations of radiation damage in biomolecular nanocrystals induced by femtosecond X-ray pulses Caleman, Carl; Bergh, Magnus; Scott, Howard A. Journal of Modern Optics, Vol. 58, Issue 16 https://doi.org/10.1080/09500340.2011.597519	journal	September 2011
Indications of radiation damage in ferredoxin microcrystals using high-intensity X-FEL beams Nass, Karol; Foucar, Lutz; Barends, Thomas R. M. Journal of Synchrotron Radiation, Vol. 22, Issue 2 https://doi.org/10.1107/S1600577515002349	journal	February 2015
FreeDam – A webtool for free-electron laser-induced damage in femtosecond X-ray crystallography Jönsson, H. Olof; Östlin, Christofer; Scott, Howard A. High Energy Density Physics, Vol. 26 https://doi.org/10.1016/j.hedp.2018.02.004	journal	March 2018
Correction of complex nonlinear signal response from a pixel array detector van Driel, Tim Brandt; Herrmann, Sven; Carini, Gabriella Journal of Synchrotron Radiation, Vol. 22, Issue 3 https://doi.org/10.1107/S1600577515005536	journal	April 2015
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins ^† MacKerell, A. D.; Bashford, D.; Bellott, M. The Journal of Physical Chemistry B, Vol. 102, Issue 18 https://doi.org/10.1021/jp973084f	journal	April 1998
Interaction Models for Water in Relation to Protein Hydration Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Jerusalem Symposia on Quantum Chemistry and Biochemistry https://doi.org/10.1007/978-94-015-7658-1_21	book	January 1981
The Coherent X-ray Imaging instrument at the Linac Coherent Light Source Liang, Mengning; Williams, Garth J.; Messerschmidt, Marc Journal of Synchrotron Radiation, Vol. 22, Issue 3 https://doi.org/10.1107/S160057751500449X	journal	April 2015
X-ray atomic scattering factors of low- $Z$ ions with a core hole Hau-Riege, Stefan P. Physical Review A, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevA.76.042511	journal	October 2007
Cretin—a radiative transfer capability for laboratory plasmas Scott, Howard A. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 71, Issue 2-6 https://doi.org/10.1016/S0022-4073(01)00109-1	journal	October 2001
Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Project Graziani, Frank R.; Batista, Victor S.; Benedict, Lorin X. High Energy Density Physics, Vol. 8, Issue 1 https://doi.org/10.1016/j.hedp.2011.06.010	journal	March 2012
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Gas dynamic virtual nozzle for generation of microscopic droplet streams DePonte, D. P.; Weierstall, U.; Schmidt, K. Journal of Physics D: Applied Physics, Vol. 41, Issue 19, Article No. 195505 https://doi.org/10.1088/0022-3727/41/19/195505	journal	September 2008
Self-terminating diffraction gates femtosecond X-ray nanocrystallography measurements Barty, Anton; Caleman, Carl; Aquila, Andrew Nature Photonics, Vol. 6, Issue 1 https://doi.org/10.1038/nphoton.2011.297	journal	December 2011
X-ray and Neutron Scattering of Water Amann-Winkel, Katrin; Bellissent-Funel, Marie-Claire; Bove, Livia E. Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00663	journal	April 2016
On the Feasibility of Nanocrystal Imaging Using Intense and Ultrashort X-ray Pulses Caleman, Carl; Huldt, Gösta; Maia, Filipe R. N. C. ACS Nano, Vol. 5, Issue 1 https://doi.org/10.1021/nn1020693	journal	December 2010
Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser Beyerlein, Kenneth; Jönsson, H. Coherent X-ray Imaging Data Bank (Lawrence Berkeley National Laboratory); Uppsala University, DESY, CFEL, SLAC https://doi.org/10.11577/1435597	dataset	January 2018
Mechanism of pore opening in the calcium-activated chloride channel TMEM16A Lam, Andy K. M.; Dutzler, Raimund Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20788-8	journal	February 2021
X-ray atomic scattering factors of low- Z ions with a core hole Hau-Riege, S. P. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/phppubdb-4547	text	January 2007
FreeDam – A webtool for free-electron laser-induced damage in femtosecond X-ray crystallography Jönsson, H. Olof; Östlin, Christofer; Scott, Howard A. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2018-01790	text	January 2018

Cited By (5)

Is radiation damage the limiting factor in high-resolution single particle imaging with X-ray free-electron lasers? Östlin, C.; Timneanu, N.; Caleman, C. Structural Dynamics, Vol. 6, Issue 4 https://doi.org/10.1063/1.5098309	journal	July 2019
X-rays put molecules into a spin Costello, John T.; Manson, Steven T. Proceedings of the National Academy of Sciences, Vol. 116, Issue 11 https://doi.org/10.1073/pnas.1900971116	journal	February 2019
Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser Beyerlein, Kenneth; Jönsson, H. Coherent X-ray Imaging Data Bank (Lawrence Berkeley National Laboratory); Uppsala University, DESY, CFEL, SLAC https://doi.org/10.11577/1435597	dataset	January 2018
Is radiation damage the limiting factor in high-resolution single particle imaging with X-ray free-electron lasers? Östlin, C.; Timneanu, N.; Caleman, C. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-03420	text	January 2019
A Perspective on Molecular Structure and Bond-Breaking in Radiation Damage in Serial Femtosecond Crystallography Caleman, Carl; Jares Junior, Francisco; Grånäs, Oscar Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2021-00482	text	January 2020

Figures / Tables (5)

Similar Records

Ultrafast X-ray Transient Absorption Spectroscopy of Gas-Phase Photochemical Reactions: A New Universal Probe of Photoinduced Molecular Dynamics

Journal Article · Wed Nov 21 00:00:00 EST 2018 · Accounts of Chemical Research · OSTI ID:1458456

Bhattacherjee, Aditi; Leone, Stephen R.

Probing ultrafast laser plasma processes inside solids with resonant small-angle x-ray scattering

Journal Article · Mon Dec 20 00:00:00 EST 2021 · Physical Review Research · OSTI ID:1458456

Gaus, Lennart; Bischoff, Lothar; Bussmann, Michael; +34 more

Ultrafast dynamics of strong-field dissociative ionization ofCH2Br2 probed by femtosecond soft x-ray transient absorptionspectroscopy

Journal Article · Tue Jan 15 00:00:00 EST 2008 · The Journal of Chemical Physics · OSTI ID:1458456

Loh, Zhi-Heng; Leone, Stephen R

Related Subjects

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