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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
+ Show Author Affiliations
  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.
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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. https://doi.org/10.1038/s41467-018-04330-5
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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. https://doi.org/10.1038/s41467-018-04330-5. https://www.osti.gov/servlets/purl/1458735.
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@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 = {Tue May 15 00:00:00 EDT 2018},
month = {Tue May 15 00:00:00 EDT 2018}
}
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https://doi.org/10.1038/s41467-018-04330-5
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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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text, January 2005

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