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Title: Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics

Abstract

Here, the dynamics of liquid water feature a variety of time scales, ranging from extremely fast ballistic-like thermal motion, to slower molecular diffusion and hydrogen-bond rearrangements. Here, we utilize coherent X-ray pulses to investigate the sub-100 fs equilibrium dynamics of water from ambient conditions down to supercooled temperatures. This novel approach utilizes the inherent capability of X-ray speckle visibility spectroscopy to measure equilibrium intermolecular dynamics with lengthscale selectivity, by measuring oxygen motion in momentum space. The observed decay of the speckle contrast at the first diffraction peak, which reflects tetrahedral coordination, is attributed to motion on a molecular scale within the first 120 fs. Through comparison with molecular dynamics simulations, we conclude that the slowing down upon cooling from 328 K down to 253 K is not due to simple thermal ballistic-like motion, but that cage effects play an important role even on timescales over 25 fs due to hydrogen-bonding.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [2];  [2]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [2];  [2]; ORCiD logo [2];  [2]; ORCiD logo [3];  [3];  [6]; ORCiD logo [3];  [3]; ORCiD logo [3]; ORCiD logo [3];  [7];  [3] more »;  [3];  [3]; ORCiD logo [3];  [3];  [3]; ORCiD logo [3];  [5]; ORCiD logo [2];  [2] « less
  1. Stockholm Univ., Stockholm (Sweden); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Stockholm Univ., Stockholm (Sweden)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  4. KTH Royal Institute of Technology, Stockholm (Sweden)
  5. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Hamburg Centre for Ultrafast Imaging, Hamburg (Germany)
  6. SLAC National Accelerator Lab., Menlo Park, CA (United States); European XFEL, Schenefeld (Germany)
  7. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1458735
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Perakis, Fivos, Camisasca, Gaia, Lane, Thomas J., Spah, Alexander, Wikfeldt, Kjartan Thor, Sellberg, Jonas A., Lehmkuhler, Felix, Pathak, Harshad, Kim, Kyung Hwan, Amann-Winkel, Katrin, Schreck, Simon, Song, Sanghoon, Sato, Takahiro, Sikorski, Marcin, Eilert, Andre, McQueen, Trevor, Ogasawara, Hirohito, Nordlund, Dennis, Roseker, Wojciech, Koralek, Jake, Nelson, Silke, Hart, Philip, Alonso-Mori, Roberto, Feng, Yiping, Zhu, Diling, Robert, Aymeric, Grubel, Gerhard, Pettersson, Lars G. M., and Nilsson, Anders. Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics. United States: N. p., 2018. Web. doi:10.1038/s41467-018-04330-5.
Perakis, Fivos, Camisasca, Gaia, Lane, Thomas J., Spah, Alexander, Wikfeldt, Kjartan Thor, Sellberg, Jonas A., Lehmkuhler, Felix, Pathak, Harshad, Kim, Kyung Hwan, Amann-Winkel, Katrin, Schreck, Simon, Song, Sanghoon, Sato, Takahiro, Sikorski, Marcin, Eilert, Andre, McQueen, Trevor, Ogasawara, Hirohito, Nordlund, Dennis, Roseker, Wojciech, Koralek, Jake, Nelson, Silke, Hart, Philip, Alonso-Mori, Roberto, Feng, Yiping, Zhu, Diling, Robert, Aymeric, Grubel, Gerhard, Pettersson, Lars G. M., & Nilsson, Anders. Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics. United States. doi:10.1038/s41467-018-04330-5.
Perakis, Fivos, Camisasca, Gaia, Lane, Thomas J., Spah, Alexander, Wikfeldt, Kjartan Thor, Sellberg, Jonas A., Lehmkuhler, Felix, Pathak, Harshad, Kim, Kyung Hwan, Amann-Winkel, Katrin, Schreck, Simon, Song, Sanghoon, Sato, Takahiro, Sikorski, Marcin, Eilert, Andre, McQueen, Trevor, Ogasawara, Hirohito, Nordlund, Dennis, Roseker, Wojciech, Koralek, Jake, Nelson, Silke, Hart, Philip, Alonso-Mori, Roberto, Feng, Yiping, Zhu, Diling, Robert, Aymeric, Grubel, Gerhard, Pettersson, Lars G. M., and Nilsson, Anders. Tue . "Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics". United States. doi:10.1038/s41467-018-04330-5. https://www.osti.gov/servlets/purl/1458735.
@article{osti_1458735,
title = {Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics},
author = {Perakis, Fivos and Camisasca, Gaia and Lane, Thomas J. and Spah, Alexander and Wikfeldt, Kjartan Thor and Sellberg, Jonas A. and Lehmkuhler, Felix and Pathak, Harshad and Kim, Kyung Hwan and Amann-Winkel, Katrin and Schreck, Simon and Song, Sanghoon and Sato, Takahiro and Sikorski, Marcin and Eilert, Andre and McQueen, Trevor and Ogasawara, Hirohito and Nordlund, Dennis and Roseker, Wojciech and Koralek, Jake and Nelson, Silke and Hart, Philip and Alonso-Mori, Roberto and Feng, Yiping and Zhu, Diling and Robert, Aymeric and Grubel, Gerhard and Pettersson, Lars G. M. and Nilsson, Anders},
abstractNote = {Here, the dynamics of liquid water feature a variety of time scales, ranging from extremely fast ballistic-like thermal motion, to slower molecular diffusion and hydrogen-bond rearrangements. Here, we utilize coherent X-ray pulses to investigate the sub-100 fs equilibrium dynamics of water from ambient conditions down to supercooled temperatures. This novel approach utilizes the inherent capability of X-ray speckle visibility spectroscopy to measure equilibrium intermolecular dynamics with lengthscale selectivity, by measuring oxygen motion in momentum space. The observed decay of the speckle contrast at the first diffraction peak, which reflects tetrahedral coordination, is attributed to motion on a molecular scale within the first 120 fs. Through comparison with molecular dynamics simulations, we conclude that the slowing down upon cooling from 328 K down to 253 K is not due to simple thermal ballistic-like motion, but that cage effects play an important role even on timescales over 25 fs due to hydrogen-bonding.},
doi = {10.1038/s41467-018-04330-5},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {5}
}

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Cited by: 4 works
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Figures / Tables:

Fig. 1 Fig. 1 : Coherent X-ray diffraction of water droplets with variable pulse duration. a Schematic of the experimental setup used at LCLS to measure liquid droplets utilizing two detectors at different sample-detector distances. A CSPAD detector in close proximity to the sample is used to obtain single-shot Xray diffraction overmore » a large momentum transfer Q range and an ePix detector located at a larger distance is employed to resolve the speckle pattern’s contrast with higher Q resolution. A diode is used to measure the intensity of the direct beam on a single-shot basis. The droplets are injected with a droplet dispenser and cooled by evaporative cooling. In order to extract information about the dynamics, the exposure time is varied by changing the X-ray pulse duration δt from 10 to 120 fs. b In the case where molecular motion is slower than the exposure time (top), the scattering pattern should exhibit high speckle contrast in reciprocal space. If the molecules move during the exposure time (bottom) the speckle contrast will be reduced, making the scattering pattern smoother« less

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    Works referencing / citing this record:

    Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics
    text, January 2018

    • Perakis, Fivos; Camisasca, Gaia; Lane, Thomas J.
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2018-01959

    i-PI: A Python interface for ab initio path integral molecular dynamics simulations
    journal, March 2014

    • Ceriotti, Michele; More, Joshua; Manolopoulos, David E.
    • Computer Physics Communications, Vol. 185, Issue 3
    • DOI: 10.1016/j.cpc.2013.10.027

    CSPAD-140k: A versatile detector for LCLS experiments
    journal, August 2013

    • Herrmann, Sven; Boutet, Sébastien; Duda, Brian
    • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 718
    • DOI: 10.1016/j.nima.2013.01.057

    Vibrational Spectroscopy and Dynamics of Water
    journal, April 2016


    Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference
    journal, April 2015

    • Tainter, Craig J.; Shi, Liang; Skinner, James L.
    • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
    • DOI: 10.1021/acs.jctc.5b00117

    Molecular Dynamics Simulation of Nonlinear Spectroscopies of Intermolecular Motions in Liquid Water
    journal, September 2009

    • Yagasaki, Takuma; Saito, Shinji
    • Accounts of Chemical Research, Vol. 42, Issue 9
    • DOI: 10.1021/ar900007s

    Structural Rearrangements in Water Viewed Through Two-Dimensional Infrared Spectroscopy
    journal, September 2009

    • Roberts, Sean T.; Ramasesha, Krupa; Tokmakoff, Andrei
    • Accounts of Chemical Research, Vol. 42, Issue 9
    • DOI: 10.1021/ar900088g

    Role of Water in Electron-Initiated Processes and Radical Chemistry:  Issues and Scientific Advances
    journal, January 2005

    • Garrett, Bruce C.; Dixon, David A.; Camaioni, Donald M.
    • Chemical Reviews, Vol. 105, Issue 1
    • DOI: 10.1021/cr030453x

    Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water
    journal, March 2010

    • Bakker, H. J.; Skinner, J. L.
    • Chemical Reviews, Vol. 110, Issue 3
    • DOI: 10.1021/cr9001879

    Isothermal compressibility of liquid water at 1 atm.
    journal, January 1970

    • Kell, George S.
    • Journal of Chemical & Engineering Data, Vol. 15, Issue 1
    • DOI: 10.1021/je60044a003

    Two-Dimensional Infrared Spectroscopy of Supercooled Water
    journal, May 2011

    • Perakis, Fivos; Hamm, Peter
    • The Journal of Physical Chemistry B, Vol. 115, Issue 18
    • DOI: 10.1021/jp1092288

    The relationship between liquid, supercooled and glassy water
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    • Mishima, Osamu; Stanley, H. Eugene
    • Nature, Vol. 396, Issue 6709
    • DOI: 10.1038/24540

    Observation of speckle by diffraction with coherent X-rays
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    • Sutton, M.; Mochrie, S. G. J.; Greytak, T.
    • Nature, Vol. 352, Issue 6336
    • DOI: 10.1038/352608a0

    Femtosecond X-ray protein nanocrystallography
    journal, February 2011

    • Chapman, Henry N.; Fromme, Petra; Barty, Anton
    • Nature, Vol. 470, Issue 7332, p. 73-77
    • DOI: 10.1038/nature09750

    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

    Evidence of two distinct local structures of water from ambient to supercooled conditions
    journal, September 2013

    • Taschin, A.; Bartolini, P.; Eramo, R.
    • Nature Communications, Vol. 4, Issue 1
    • DOI: 10.1038/ncomms3401

    Few-femtosecond time-resolved measurements of X-ray free-electron lasers
    journal, April 2014

    • Behrens, C.; Decker, F. -J.; Ding, Y.
    • Nature Communications, Vol. 5, Issue 1
    • DOI: 10.1038/ncomms4762

    The structural origin of anomalous properties of liquid water
    journal, December 2015

    • Nilsson, Anders; Pettersson, Lars G. M.
    • Nature Communications, Vol. 6, Issue 1
    • DOI: 10.1038/ncomms9998

    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

    Single Shot Coherence Properties of the Free-Electron Laser SACLA in the Hard X-ray Regime
    journal, June 2014

    • Lehmkühler, Felix; Gutt, Christian; Fischer, Birgit
    • Scientific Reports, Vol. 4, Issue 1
    • DOI: 10.1038/srep05234

    Demonstration of Feasibility of X-Ray Free Electron Laser Studies of Dynamics of Nanoparticles in Entangled Polymer Melts
    journal, August 2014

    • Carnis, Jerome; Cha, Wonsuk; Wingert, James
    • Scientific Reports, Vol. 4, Issue 1
    • DOI: 10.1038/srep06017

    Sequential Single Shot X-ray Photon Correlation Spectroscopy at the SACLA Free Electron Laser
    journal, November 2015

    • Lehmkühler, Felix; Kwaśniewski, Paweł; Roseker, Wojciech
    • Scientific Reports, Vol. 5, Issue 1
    • DOI: 10.1038/srep17193

    Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot water
    journal, January 2011

    • Huang, Congcong; Wikfeldt, K. T.; Nordlund, D.
    • Physical Chemistry Chemical Physics, Vol. 13, Issue 44
    • DOI: 10.1039/c1cp22804h

    A neutron spin-echo study of confined water
    journal, December 2001

    • Swenson, J.; Bergman, R.; Longeville, S.
    • The Journal of Chemical Physics, Vol. 115, Issue 24
    • DOI: 10.1063/1.1420728

    Speckle-visibility spectroscopy: A tool to study time-varying dynamics
    journal, September 2005

    • Bandyopadhyay, R.; Gittings, A. S.; Suh, S. S.
    • Review of Scientific Instruments, Vol. 76, Issue 9
    • DOI: 10.1063/1.2037987

    A general purpose model for the condensed phases of water: TIP4P/2005
    journal, December 2005

    • Abascal, J. L. F.; Vega, C.
    • The Journal of Chemical Physics, Vol. 123, Issue 23
    • DOI: 10.1063/1.2121687

    Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering
    journal, October 2010

    • Huang, Congcong; Weiss, T. M.; Nordlund, D.
    • The Journal of Chemical Physics, Vol. 133, Issue 13
    • DOI: 10.1063/1.3495974

    Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations
    journal, April 2011

    • Qvist, Johan; Schober, Helmut; Halle, Bertil
    • The Journal of Chemical Physics, Vol. 134, Issue 14
    • DOI: 10.1063/1.3578472

    Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water
    journal, June 2011

    • Wikfeldt, K. T.; Huang, C.; Nilsson, A.
    • The Journal of Chemical Physics, Vol. 134, Issue 21
    • DOI: 10.1063/1.3594545

    Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
    journal, February 2013

    • Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel
    • The Journal of Chemical Physics, Vol. 138, Issue 7
    • DOI: 10.1063/1.4790861

    The structure of water around the compressibility minimum
    journal, December 2014

    • Skinner, L. B.; Benmore, C. J.; Neuefeind, J. C.
    • The Journal of Chemical Physics, Vol. 141, Issue 21
    • DOI: 10.1063/1.4902412

    Evaporative cooling of microscopic water droplets in vacuo : Molecular dynamics simulations and kinetic gas theory
    journal, March 2016

    • Schlesinger, Daniel; Sellberg, Jonas A.; Nilsson, Anders
    • The Journal of Chemical Physics, Vol. 144, Issue 12
    • DOI: 10.1063/1.4944387

    The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation
    journal, April 2016

    • Skinner, L. B.; Galib, M.; Fulton, J. L.
    • The Journal of Chemical Physics, Vol. 144, Issue 13
    • DOI: 10.1063/1.4944935

    Design and throughput simulations of a hard x-ray split and delay line for the MID station at the European XFEL
    conference, January 2016

    • Lu, W.; Noll, T.; Roth, T.
    • PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON SYNCHROTRON RADIATION INSTRUMENTATION – SRI2015, AIP Conference Proceedings
    • DOI: 10.1063/1.4952833

    The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water
    journal, August 2016

    • Schlesinger, Daniel; Wikfeldt, K. Thor; Skinner, Lawrie B.
    • The Journal of Chemical Physics, Vol. 145, Issue 8
    • DOI: 10.1063/1.4961404

    IR spectra of water droplets in no man’s land and the location of the liquid-liquid critical point
    journal, September 2016

    • Ni, Yicun; Skinner, J. L.
    • The Journal of Chemical Physics, Vol. 145, Issue 12
    • DOI: 10.1063/1.4963736

    The structural validity of various thermodynamical models of supercooled water
    journal, October 2016

    • Pathak, H.; Palmer, J. C.; Schlesinger, D.
    • The Journal of Chemical Physics, Vol. 145, Issue 13
    • DOI: 10.1063/1.4963913

    Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
    journal, December 2017

    • Reddy, Sandeep K.; Moberg, Daniel R.; Straight, Shelby C.
    • The Journal of Chemical Physics, Vol. 147, Issue 24
    • DOI: 10.1063/1.5006480

    The inhomogeneous structure of water at ambient conditions
    journal, August 2009

    • Huang, C.; Wikfeldt, K. T.; Tokushima, T.
    • Proceedings of the National Academy of Sciences, Vol. 106, Issue 36
    • DOI: 10.1073/pnas.0904743106

    Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
    journal, June 2010

    • Heyden, M.; Sun, J.; Funkner, S.
    • Proceedings of the National Academy of Sciences, Vol. 107, Issue 27
    • DOI: 10.1073/pnas.0914885107

    Two-dimensional Raman-terahertz spectroscopy of water
    journal, December 2013

    • Savolainen, J.; Ahmed, S.; Hamm, P.
    • Proceedings of the National Academy of Sciences, Vol. 110, Issue 51
    • DOI: 10.1073/pnas.1317459110

    Diffusive dynamics during the high-to-low density transition in amorphous ice
    journal, June 2017

    • Perakis, Fivos; Amann-Winkel, Katrin; Lehmkühler, Felix
    • Proceedings of the National Academy of Sciences, Vol. 114, Issue 31
    • DOI: 10.1073/pnas.1705303114

    The X-ray Correlation Spectroscopy instrument at the Linac Coherent Light Source
    journal, March 2013


    Fabrication of a Bragg beam splitter for hard x-ray free-electron lasers
    journal, March 2013


    Temperature-Independent Nuclear Quantum Effects on the Structure of Water
    journal, August 2017


    Development of a hard x-ray split-delay system at the Linac Coherent Light Source
    conference, June 2017

    • Zhu, Diling; Sun, Yanwen; Schafer, Donald W.
    • SPIE Optics + Optoelectronics, SPIE Proceedings
    • DOI: 10.1117/12.2265171

    Seeing real-space dynamics of liquid water through inelastic x-ray scattering
    journal, December 2017


    Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water
    journal, September 2003


    Water Revisited
    journal, July 1980


    Maxima in the thermodynamic response and correlation functions of deeply supercooled water
    journal, December 2017


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