X-ray emission spectroscopy of bulk liquid water in “no-man’s land”

doi:https://doi.org/10.1063/1.4905603

Title: X-ray emission spectroscopy of bulk liquid water in “no-man’s land”

Authors:

Sellberg, Jonas A. ^[1]; McQueen, Trevor A. ^[2]; Laksmono, Hartawan ^[3]; Schreck, Simon ^[4];

^[5]; DePonte, Daniel P. ^[6]; Kennedy, Brian ^[7]; Nordlund, Dennis ^[8]; Sierra, Raymond G. ^[3]; Schlesinger, Daniel ^[9];

^[10]; Zhovtobriukh, Iurii ^[9]; Eckert, Sebastian ^[5]; Segtnan, Vegard H. ^[11]; Ogasawara, Hirohito ^[8]; Kubicek, Katharina ^[12]; Techert, Simone ^[13]; Bergmann, Uwe ^[14]; Dakovski, Georgi L. ^[14]; Schlotter, William F. ^[14] more »

SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory,2575 Sand Hill Road, Menlo Park, California 94025, USA, Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory,2575 Sand Hill Road, Menlo Park, California 94025, USA, Department of Chemistry, Stanford University, Stanford, California 94305, USA
PULSE Institute, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA
Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin, Germany, Institut für Physik und Astronomie, Universität Potsdam, Karl-Liebknecht-Straße 24–25, 14476 Potsdam, Germany
Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin, Germany
Center for Free-Electron Laser Science, DESY, Notkestraße 85, 22607 Hamburg, Germany, Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA
MAX-lab, P.O. Box 118, 221 00 Lund, Sweden
Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, P.O. Box 20450, Stanford, California 94309, USA
Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo-cho, Hyogo 679-5148, Japan
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory,2575 Sand Hill Road, Menlo Park, California 94025, USA, Nofima AS, N-1430 Ås, Norway
Photon Science, DESY, Notkestraße 85, 22607 Hamburg, Germany, IFG Structural Dynamics of (Bio)chemical Systems, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, 37070 Göttingen, Germany
IFG Structural Dynamics of (Bio)chemical Systems, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, 37070 Göttingen, Germany, Advanced Study Group of the MPG, CFEL, Notkestraße 85, 22853 Hamburg, Germany
Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA
Institute for Solid State Physics (ISSP), University of Tokyo, Kashiwanoha, Kashiwa, Chiba 277-8581, Japan, Synchrotron Radiation Research Organization, University of Tokyo, Sayo-cho, Sayo, Hyogo 679-5198, Japan
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory,2575 Sand Hill Road, Menlo Park, California 94025, USA, Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden, Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, P.O. Box 20450, Stanford, California 94309, USA

Publication Date:: 2015-01-28

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228162

Grant/Contract Number:: SLAC Laboratory Directed Research and Development Program

Resource Type:: Journal Article: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 4; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Sellberg, Jonas A., McQueen, Trevor A., Laksmono, Hartawan, Schreck, Simon, Beye, Martin, DePonte, Daniel P., Kennedy, Brian, Nordlund, Dennis, Sierra, Raymond G., Schlesinger, Daniel, Tokushima, Takashi, Zhovtobriukh, Iurii, Eckert, Sebastian, Segtnan, Vegard H., Ogasawara, Hirohito, Kubicek, Katharina, Techert, Simone, Bergmann, Uwe, Dakovski, Georgi L., Schlotter, William F., Harada, Yoshihisa, Bogan, Michael J., Wernet, Philippe, Föhlisch, Alexander, Pettersson, Lars G. M., and Nilsson, Anders. X-ray emission spectroscopy of bulk liquid water in “no-man’s land”.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4905603.

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                    Sellberg, Jonas A., McQueen, Trevor A., Laksmono, Hartawan, Schreck, Simon, Beye, Martin, DePonte, Daniel P., Kennedy, Brian, Nordlund, Dennis, Sierra, Raymond G., Schlesinger, Daniel, Tokushima, Takashi, Zhovtobriukh, Iurii, Eckert, Sebastian, Segtnan, Vegard H., Ogasawara, Hirohito, Kubicek, Katharina, Techert, Simone, Bergmann, Uwe, Dakovski, Georgi L., Schlotter, William F., Harada, Yoshihisa, Bogan, Michael J., Wernet, Philippe, Föhlisch, Alexander, Pettersson, Lars G. M., & Nilsson, Anders. X-ray emission spectroscopy of bulk liquid water in “no-man’s land”.  United States.  https://doi.org/10.1063/1.4905603

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                    Sellberg, Jonas A., McQueen, Trevor A., Laksmono, Hartawan, Schreck, Simon, Beye, Martin, DePonte, Daniel P., Kennedy, Brian, Nordlund, Dennis, Sierra, Raymond G., Schlesinger, Daniel, Tokushima, Takashi, Zhovtobriukh, Iurii, Eckert, Sebastian, Segtnan, Vegard H., Ogasawara, Hirohito, Kubicek, Katharina, Techert, Simone, Bergmann, Uwe, Dakovski, Georgi L., Schlotter, William F., Harada, Yoshihisa, Bogan, Michael J., Wernet, Philippe, Föhlisch, Alexander, Pettersson, Lars G. M., and Nilsson, Anders. Wed .  
        "X-ray emission spectroscopy of bulk liquid water in “no-man’s land”".  United States.  https://doi.org/10.1063/1.4905603.

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@article{osti_1228162,

  title        = {X-ray emission spectroscopy of bulk liquid water in “no-man’s land”},

  author       = {Sellberg, Jonas A. and McQueen, Trevor A. and Laksmono, Hartawan and Schreck, Simon and Beye, Martin and DePonte, Daniel P. and Kennedy, Brian and Nordlund, Dennis and Sierra, Raymond G. and Schlesinger, Daniel and Tokushima, Takashi and Zhovtobriukh, Iurii and Eckert, Sebastian and Segtnan, Vegard H. and Ogasawara, Hirohito and Kubicek, Katharina and Techert, Simone and Bergmann, Uwe and Dakovski, Georgi L. and Schlotter, William F. and Harada, Yoshihisa and Bogan, Michael J. and Wernet, Philippe and Föhlisch, Alexander and Pettersson, Lars G. M. and Nilsson, Anders},

  abstractNote = {},

  doi          = {10.1063/1.4905603},

  url          = {https://www.osti.gov/biblio/1228162},
  journal      = {The Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 4,

  volume       = 142,

  place        = {United States},

  year         = {2015},

  month        = {1}

}

Copy to clipboard

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The nature of the electrochemical water splitting activity of layered pure and Fe-doped NiOOH is investigated using density functional theory calculations. We find similar thermodynamics for the oxygen evolution reaction (OER) intermediates between the layers of oxyhydroxides, that is, in the bulk of the materials as on the (001) surface. The effect of interlayer spacing on adsorption energy is affected by both the crystal structure and the level of hydrogenation of the active sites. For the Fe-doped NiOOH, we observe general weakening of binding between the different OER intermediates and the catalyst material. The calculated OER activity depends both onmore »« less
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Transition metal dichalcogenides combining multiple principal elements in their structures are synthesized via mechanochemical exfoliation and spontaneous reassembly of binary precursors into 3D-heterostructures that are converted into single-phase layered materials by high-temperature reactive fusion. As a result, physical and chemical events enabling these transformations are summarized in the form of a conceivable reaction mechanism.
https://doi.org/10.1039/C8CC06766J

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Hearing and balance rely on small sensory hair cells that reside in the inner ear. To explore dynamic changes in the abundant proteins present in differentiating hair cells, we used nanoliter-scale shotgun mass spectrometry of single cells, each ~1 picoliter, from utricles of embryonic day 15 chickens. We identified unique constellations of proteins or protein groups from presumptive hair cells and from progenitor cells. The single-cell proteomes enabled the de novo reconstruction of a developmental trajectory using protein expression levels, revealing proteins that greatly increased in expression during differentiation of hair cells (e.g., OCM, CRABP1, GPX2, AK1, GSTO1) and thosemore »« less
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Title: X-ray emission spectroscopy of bulk liquid water in “no-man’s land”

Citation Formats

On The Instability Of Jets journal, November 1878

High performance slit-less spectrometer for soft x-ray emission spectroscopy journal, June 2006

Die maximale Verdampfungsgeschwindigkeit des Quecksilbers journal, January 1915

‘Melting ice’ I at 77 K and 10 kbar: a new method of making amorphous solids journal, August 1984

High-resolution soft X-ray photoelectron spectroscopy of liquid water journal, January 2011

Molecular dynamics simulations of fine structure in oxygen K -edge x-ray emission spectra of liquid water and ice journal, April 2009

Ising Universality Class for the Liquid-Liquid Critical Point of a One Component Fluid: A Finite-Size Scaling Test journal, October 2012

Metastable liquid–liquid transition in a molecular model of water journal, June 2014

On the nature and origin of dicationic, charge-separated species formed in liquid water on X-ray irradiation journal, June 2013

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs journal, July 2008

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like journal, December 2011

Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water journal, July 2009

Numerical optimization of spherical variable-line-spacing grating X-ray spectrometers journal, January 2011

Structures of High-Density and Low-Density Water journal, March 2000

Phase behaviour of metastable water journal, November 1992

The liquid–liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics journal, January 2013

On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures journal, September 2011

High resolution X-ray emission spectroscopy of water and aqueous ions using the micro-jet technique journal, November 2010

Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C journal, August 1976

Semiclassical description of nuclear dynamics in x-ray emission of water journal, December 2010

A setup for resonant inelastic soft x-ray scattering on liquids at free electron laser light sources journal, December 2012

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

Why thermodynamic properties of normal and heavy water are similar to those of argon-like liquids? journal, April 2010

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

High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs journal, March 2010

Polarization dependent resonant x-ray emission spectroscopy of D 2 O and H 2 O water: Assignment of the local molecular orbital symmetry journal, January 2012

The structure of water; from ambient to deeply supercooled journal, January 2015

Hydrogen bonds in liquid water studied by photoelectron spectroscopy journal, March 2007

Raman Thermometry Measurements of Free Evaporation from Liquid Water Droplets journal, October 2006

X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view journal, March 2010

Structural transformation in supercooled water controls the crystallization rate of ice journal, November 2011

Resonant inelastic X-ray scattering of liquid water journal, June 2013

Pseudopotentials for main group elements (IIIa through VIIa) journal, December 1988

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

Stability-limit conjecture. An interpretation of the properties of water journal, March 1982

Angular anisotropy of resonant inelastic soft x-ray scattering from liquid water journal, April 2009

Ultrafast Vibrational Dynamics of Hydrogen Bonds in the Condensed Phase journal, April 2004

Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point journal, June 2012

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water journal, October 2011

Ground-state interpretation of x-ray emission spectroscopy on adsorbates: CO adsorbed on Cu(100) journal, June 2000

The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory journal, April 2005

Fluctuations in ambient water journal, December 2012

Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory journal, July 2008

Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization journal, June 2013

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

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

Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties journal, February 2008

Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation journal, April 2004

The supercooling and nucleation of water journal, April 1958

Soft x‐ray emission spectroscopy using monochromatized synchrotron radiation (invited) journal, July 1989

Spatially inhomogeneous bimodal inherent structure of simulated liquid water journal, January 2011

Development of soft x-ray time-resolved photoemission spectroscopy system with a two-dimensional angle-resolved time-of-flight analyzer at SPring-8 BL07LSU journal, February 2012

The soft x-ray instrument for materials studies at the linac coherent light source x-ray free-electron laser journal, April 2012

Water: Anomalous compressibilities to 1.9 kbar and correlation with supercooling limits journal, May 1979

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal, March 1999

Vibrational interference effects in x-ray emission of a model water dimer: Implications for the interpretation of the liquid spectrum journal, January 2011

Ultrahigh resolution soft x-ray emission spectrometer at BL07LSU in SPring-8 journal, January 2012

Investigation of the electronic structure of ice by high resolution x‐ray spectroscopy journal, May 1982

Isotope and Temperature Effects in Liquid Water Probed by X-Ray Absorption and Resonant X-Ray Emission Spectroscopy journal, January 2008

Evaporation Coefficient of Liquids journal, November 1967

Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section journal, July 2014

Reabsorption of Soft X-Ray Emission at High X-Ray Free-Electron Laser Fluences journal, October 2014

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II journal, June 2013

Fuchs et al. Reply: journal, June 2008

Singularity-free interpretation of the thermodynamics of supercooled water journal, June 1996

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

Perspective on the structure of liquid water journal, November 2011

Infrared Intensities of Liquids XX: The Intensity of the OH Stretching Band of Liquid Water Revisited, and the Best Current Values of the Optical Constants of H 2 O(l) at 25°C between 15,000 and 1 cm −1 journal, August 1996

X-ray emission from pure and dilute H 2 O and D 2 O in a liquid microjet: Hydrogen bonds and nuclear dynamics journal, April 2012

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

On The Instability Of Jets
journal, November 1878

High performance slit-less spectrometer for soft x-ray emission spectroscopy
journal, June 2006

Die maximale Verdampfungsgeschwindigkeit des Quecksilbers
journal, January 1915

‘Melting ice’ I at 77 K and 10 kbar: a new method of making amorphous solids
journal, August 1984

High-resolution soft X-ray photoelectron spectroscopy of liquid water
journal, January 2011

Molecular dynamics simulations of fine structure in oxygen $K$ -edge x-ray emission spectra of liquid water and ice
journal, April 2009

Ising Universality Class for the Liquid-Liquid Critical Point of a One Component Fluid: A Finite-Size Scaling Test
journal, October 2012

Metastable liquid–liquid transition in a molecular model of water
journal, June 2014

On the nature and origin of dicationic, charge-separated species formed in liquid water on X-ray irradiation
journal, June 2013

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs
journal, July 2008

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
journal, December 2011

Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water
journal, July 2009

Numerical optimization of spherical variable-line-spacing grating X-ray spectrometers
journal, January 2011

Structures of High-Density and Low-Density Water
journal, March 2000

Phase behaviour of metastable water
journal, November 1992

The liquid–liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics
journal, January 2013

On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures
journal, September 2011

High resolution X-ray emission spectroscopy of water and aqueous ions using the micro-jet technique
journal, November 2010

Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C
journal, August 1976

Semiclassical description of nuclear dynamics in x-ray emission of water
journal, December 2010

A setup for resonant inelastic soft x-ray scattering on liquids at free electron laser light sources
journal, December 2012

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

Why thermodynamic properties of normal and heavy water are similar to those of argon-like liquids?
journal, April 2010

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

High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs
journal, March 2010

Polarization dependent resonant x-ray emission spectroscopy of D ₂ O and H ₂ O water: Assignment of the local molecular orbital symmetry
journal, January 2012

The structure of water; from ambient to deeply supercooled
journal, January 2015

Hydrogen bonds in liquid water studied by photoelectron spectroscopy
journal, March 2007

Raman Thermometry Measurements of Free Evaporation from Liquid Water Droplets
journal, October 2006

X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view
journal, March 2010

Structural transformation in supercooled water controls the crystallization rate of ice
journal, November 2011

Resonant inelastic X-ray scattering of liquid water
journal, June 2013

Pseudopotentials for main group elements (IIIa through VIIa)
journal, December 1988

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

Stability-limit conjecture. An interpretation of the properties of water
journal, March 1982

Angular anisotropy of resonant inelastic soft x-ray scattering from liquid water
journal, April 2009

Ultrafast Vibrational Dynamics of Hydrogen Bonds in the Condensed Phase
journal, April 2004

Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point
journal, June 2012

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water
journal, October 2011

Ground-state interpretation of x-ray emission spectroscopy on adsorbates: CO adsorbed on Cu(100)
journal, June 2000

The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory
journal, April 2005

Fluctuations in ambient water
journal, December 2012

Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory
journal, July 2008

Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization
journal, June 2013

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

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

Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties
journal, February 2008

Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
journal, April 2004

The supercooling and nucleation of water
journal, April 1958

Soft x‐ray emission spectroscopy using monochromatized synchrotron radiation (invited)
journal, July 1989

Spatially inhomogeneous bimodal inherent structure of simulated liquid water
journal, January 2011

Development of soft x-ray time-resolved photoemission spectroscopy system with a two-dimensional angle-resolved time-of-flight analyzer at SPring-8 BL07LSU
journal, February 2012

The soft x-ray instrument for materials studies at the linac coherent light source x-ray free-electron laser
journal, April 2012

Water: Anomalous compressibilities to 1.9 kbar and correlation with supercooling limits
journal, May 1979

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Vibrational interference effects in x-ray emission of a model water dimer: Implications for the interpretation of the liquid spectrum
journal, January 2011

Ultrahigh resolution soft x-ray emission spectrometer at BL07LSU in SPring-8
journal, January 2012

Investigation of the electronic structure of ice by high resolution x‐ray spectroscopy
journal, May 1982

Isotope and Temperature Effects in Liquid Water Probed by X-Ray Absorption and Resonant X-Ray Emission Spectroscopy
journal, January 2008

Evaporation Coefficient of Liquids
journal, November 1967

Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section
journal, July 2014

Reabsorption of Soft X-Ray Emission at High X-Ray Free-Electron Laser Fluences
journal, October 2014

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II
journal, June 2013

Fuchs et al. Reply:
journal, June 2008

Singularity-free interpretation of the thermodynamics of supercooled water
journal, June 1996

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

Perspective on the structure of liquid water
journal, November 2011

Infrared Intensities of Liquids XX: The Intensity of the OH Stretching Band of Liquid Water Revisited, and the Best Current Values of the Optical Constants of H ₂ O(l) at 25°C between 15,000 and 1 cm ⁻¹
journal, August 1996

X-ray emission from pure and dilute H $_{2}$ O and D $_{2}$ O in a liquid microjet: Hydrogen bonds and nuclear dynamics
journal, April 2012

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