skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

Abstract

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [2]; ORCiD logo [3];  [1];  [4]
+ Show Author Affiliations
  1. Temple Univ., Philadelphia, PA (United States). Dept. of Physics
  2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
  3. Princeton Univ., NJ (United States). Dept. of Chemistry
  4. Temple Univ., Philadelphia, PA (United States). Dept. of Physics, and Inst. for Computational Molecular Science
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); American Chemical Society (ACS)
OSTI Identifier:
1470566
Alternate Identifier(s):
OSTI ID: 1435002
Grant/Contract Number:  
SC0012575; AC02-05CH11231; 53482-DNI6
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 16; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Zheng, Lixin, Chen, Mohan, Sun, Zhaoru, Ko, Hsin-Yu, Santra, Biswajit, Dhuvad, Pratikkumar, and Wu, Xifan. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. United States: N. p., 2018. Web. doi:10.1063/1.5023611.
Copy to clipboard
Zheng, Lixin, Chen, Mohan, Sun, Zhaoru, Ko, Hsin-Yu, Santra, Biswajit, Dhuvad, Pratikkumar, & Wu, Xifan. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. United States. doi:10.1063/1.5023611.
Copy to clipboard
Zheng, Lixin, Chen, Mohan, Sun, Zhaoru, Ko, Hsin-Yu, Santra, Biswajit, Dhuvad, Pratikkumar, and Wu, Xifan. Fri . "Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble". United States. doi:10.1063/1.5023611. https://www.osti.gov/servlets/purl/1470566.
Copy to clipboard
@article{osti_1470566,
title = {Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble},
author = {Zheng, Lixin and Chen, Mohan and Sun, Zhaoru and Ko, Hsin-Yu and Santra, Biswajit and Dhuvad, Pratikkumar and Wu, Xifan},
abstractNote = {We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.},
doi = {10.1063/1.5023611},
journal = {Journal of Chemical Physics},
number = 16,
volume = 148,
place = {United States},
year = {2018},
month = {4}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI:  10.1063/1.5023611
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Dipolar Correlations and the Dielectric Permittivity of Water
journal, June 2007

Maximally localized Wannier functions: Theory and applications
journal, October 2012

  • Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.
  • Reviews of Modern Physics, Vol. 84, Issue 4
  • DOI: 10.1103/revmodphys.84.1419

Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
journal, February 1996

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics
journal, October 2003

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
journal, December 2017

  • Wiktor, Julia; Ambrosio, Francesco; Pasquarello, Alfredo
  • The Journal of Chemical Physics, Vol. 147, Issue 21
  • DOI: 10.1063/1.5006146

Water as an Active Constituent in Cell Biology
journal, January 2008

Topological building blocks of hydrogen bond network in water
journal, October 2007

  • Matsumoto, M.; Baba, A.; Ohmine, I.
  • The Journal of Chemical Physics, Vol. 127, Issue 13
  • DOI: 10.1063/1.2772627

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
journal, April 2016

Water Molecule Dipole in the Gas and in the Liquid Phase
journal, April 1999

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
journal, March 2017

Efficient algorithm for primitive ring statistics in topological networks
journal, June 2002

Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011

  • Wang, Jue; Román-Pérez, G.; Soler, Jose M.
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3521268

Electron distribution in water
journal, June 2000

  • Badyal, Y. S.; Saboungi, M. -L.; Price, D. L.
  • The Journal of Chemical Physics, Vol. 112, Issue 21
  • DOI: 10.1063/1.481541

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice
journal, May 2011

  • Labat, Frédéric; Pouchan, Claude; Adamo, Carlo
  • Journal of Computational Chemistry, Vol. 32, Issue 10
  • DOI: 10.1002/jcc.21801

Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
journal, September 2004

  • Schwegler, Eric; Grossman, Jeffrey C.; Gygi, François
  • The Journal of Chemical Physics, Vol. 121, Issue 11
  • DOI: 10.1063/1.1782074

Structures of small water clusters using gradient-corrected density functional theory
journal, May 1993

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals
journal, December 2015

  • Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo
  • The Journal of Chemical Physics, Vol. 143, Issue 24
  • DOI: 10.1063/1.4938189

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

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
journal, March 2018

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
journal, October 2011

Photoemission from Liquid Aqueous Solutions
journal, April 2006

  • Winter, Bernd; Faubel, Manfred
  • Chemical Reviews, Vol. 106, Issue 4
  • DOI: 10.1021/cr040381p

Self-diffusion in normal and heavy water in the range 1-45.deg.
journal, March 1973

Quantum Differences between Heavy and Light Water
journal, August 2008

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

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

  • Nibbering, Erik T. J.; Elsaesser, Thomas
  • Chemical Reviews, Vol. 104, Issue 4
  • DOI: 10.1021/cr020694p

Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals
journal, January 2018

Water dimer properties in the gradient-corrected density functional theory
journal, June 1992

Simulating Fluid-Phase Equilibria of Water from First Principles †
journal, January 2006

  • McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 2
  • DOI: 10.1021/jp0535947

Ab initio theory and modeling of water
journal, September 2017

  • Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 41
  • DOI: 10.1073/pnas.1712499114

Multipole moments of water molecules in clusters and ice Ih from first principles calculations
journal, October 1999

  • Batista, Enrique R.; Xantheas, Sotiris S.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 111, Issue 13
  • DOI: 10.1063/1.479897

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

  • Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463940

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Proton transfer through the water gossamer
journal, July 2013

  • Hassanali, Ali; Giberti, Federico; Cuny, Jérôme
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 34
  • DOI: 10.1073/pnas.1306642110

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
journal, August 2014

  • DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4893377

The dipole moment of water. I. Dipole moments and hyperfine properties of H 2 O and HDO in the ground and excited vibrational states
journal, May 1991

  • Shostak, Shelley L.; Ebenstein, William L.; Muenter, J. S.
  • The Journal of Chemical Physics, Vol. 94, Issue 9
  • DOI: 10.1063/1.460471

The electronic structure of liquid water within density-functional theory
journal, July 2005

  • Prendergast, David; Grossman, Jeffrey C.; Galli, Giulia
  • The Journal of Chemical Physics, Vol. 123, Issue 1
  • DOI: 10.1063/1.1940612

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
journal, July 1995

  • Tuckerman, M.; Laasonen, K.; Sprik, M.
  • The Journal of Chemical Physics, Vol. 103, Issue 1
  • DOI: 10.1063/1.469654

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations
journal, October 1994

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

  • Winter, B.; Weber, R.; Widdra, W.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 14
  • DOI: 10.1021/jp030263q

‘‘ Ab initio ’’ liquid water
journal, December 1993

  • Laasonen, K.; Sprik, M.; Parrinello, M.
  • The Journal of Chemical Physics, Vol. 99, Issue 11
  • DOI: 10.1063/1.465574

Ab initio Studies of Ionization Potentials of Hydrated Hydroxide and Hydronium
journal, August 2013

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
journal, October 2013

  • Santra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre
  • The Journal of Chemical Physics, Vol. 139, Issue 15
  • DOI: 10.1063/1.4824481

Assessment of density functional theory to calculate the phase transition pressure of ice
journal, January 2012

  • Kambara, Ohki; Takahashi, Kaito; Hayashi, Michitoshi
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 32
  • DOI: 10.1039/c2cp41495c

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/physrevlett.77.3865

Van der Waals Density Functional for General Geometries
journal, June 2004

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
journal, September 2009

  • Schmidt, Jochen; VandeVondele, Joost; Kuo, I. -F. William
  • The Journal of Physical Chemistry B, Vol. 113, Issue 35
  • DOI: 10.1021/jp901990u

Switching kinetics of the ferroelectric transition in K 2 SeO 4 studied by stroboscopic γ-ray diffraction
journal, October 2013

Ab initio Electronic Structure of Liquid Water
journal, October 2016

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
journal, August 2015

  • Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927325

The quest for self-consistency in hydrogen bond definitions
journal, August 2013

  • Prada-Gracia, Diego; Shevchuk, Roman; Rao, Francesco
  • The Journal of Chemical Physics, Vol. 139, Issue 8
  • DOI: 10.1063/1.4818885

Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data
journal, January 1997

  • Soper, A. K.; Bruni, F.; Ricci, M. A.
  • The Journal of Chemical Physics, Vol. 106, Issue 1
  • DOI: 10.1063/1.473030

On the electronic structure of liquid water: Facts and reflections
journal, October 1997

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011

  • Zhang, Cui; Wu, Jun; Galli, Giulia
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200329e

Towards an assessment of the accuracy of density functional theory for first principles simulations of water
journal, January 2004

  • Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630560

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
journal, March 2011

  • Zhang, Cui; Donadio, Davide; Gygi, François
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct2000952

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
journal, October 2013

  • Del Ben, Mauro; Schönherr, Mandes; Hutter, Jürg
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
  • DOI: 10.1021/jz401931f

Deconstructing Classical Water Models at Interfaces and in Bulk
journal, August 2011

  • Remsing, Richard C.; Rodgers, Jocelyn M.; Weeks, John D.
  • Journal of Statistical Physics, Vol. 145, Issue 2
  • DOI: 10.1007/s10955-011-0299-3

Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011

  • Grimme, Stefan
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
  • DOI: 10.1002/wcms.30

The distribution of rings of hydrogen‐bonded molecules in a model of liquid water
journal, May 1987

  • Belch, Alan C.; Rice, Stuart A.
  • The Journal of Chemical Physics, Vol. 86, Issue 10
  • DOI: 10.1063/1.452545

Local structure analysis in ab initio liquid water
journal, July 2015

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach
journal, January 2009

  • Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 2
  • DOI: 10.1021/ct800417q

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

Perspective on the structure of liquid water
journal, November 2011

Ring Configurations in a Random Network Model of Vitreous Silica
journal, March 1967

Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
journal, July 2015

  • Gaiduk, Alex P.; Gygi, François; Galli, Giulia
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 15
  • DOI: 10.1021/acs.jpclett.5b00901

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
journal, July 2015

Perspective on density functional theory
journal, April 2012

  • Burke, Kieron
  • The Journal of Chemical Physics, Vol. 136, Issue 15
  • DOI: 10.1063/1.4704546

Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions
journal, September 2005

  • McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W.
  • ChemPhysChem, Vol. 6, Issue 9
  • DOI: 10.1002/cphc.200400580

Equilibration and analysis of first-principles molecular dynamics simulations of water
journal, March 2018

  • Dawson, William; Gygi, François
  • The Journal of Chemical Physics, Vol. 148, Issue 12
  • DOI: 10.1063/1.5018116

Nuclear Quantum Effects in Water
journal, July 2008

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

Water Structure from Scattering Experiments and Simulation
journal, August 2002

  • Head-Gordon, Teresa; Hura, Greg
  • Chemical Reviews, Vol. 102, Issue 8
  • DOI: 10.1021/cr0006831

Perspective: How good is DFT for water?
journal, April 2016

  • Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 144, Issue 13
  • DOI: 10.1063/1.4944633

Optimally smooth norm-conserving pseudopotentials
journal, December 1985

    [ × clear filter / sort ]

    Works referencing / citing this record:

    Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
    journal, August 2018

    • Tsimpanogiannis, Ioannis N.; Moultos, Othonas A.; Franco, Luís F. M.
    • Molecular Simulation, Vol. 45, Issue 4-5
    • DOI: 10.1080/08927022.2018.1511903

    Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
    journal, August 2018

    • Tsimpanogiannis, Ioannis N.; Moultos, Othonas A.; Franco, Luís F. M.
    • Molecular Simulation, Vol. 45, Issue 4-5
    • DOI: 10.1080/08927022.2018.1511903

    Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
    text, January 2018

    Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
    journal, May 2019

    • Sakti, Aditya W.; Nishimura, Yoshifumi; Nakai, Hiromi
    • WIREs Computational Molecular Science, Vol. 10, Issue 1
    • DOI: 10.1002/wcms.1419

    Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder
    journal, January 2020

    • Duignan, Timothy T.; Schenter, Gregory K.; Fulton, John L.
    • Physical Chemistry Chemical Physics
    • DOI: 10.1039/c9cp06161d

    Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study
    journal, January 2020

    • Aydin, Fikret; Zhan, Cheng; Ritt, Cody
    • Physical Chemistry Chemical Physics, Vol. 22, Issue 4
    • DOI: 10.1039/c9cp06163k

    Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional
    journal, October 2019

    • LaCount, Michael D.; Gygi, François
    • The Journal of Chemical Physics, Vol. 151, Issue 16
    • DOI: 10.1063/1.5124957

    Network topology of deeply supercooled water
    journal, August 2019

    Isotope effects in liquid water via deep potential molecular dynamics
    journal, October 2019

      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: