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

Title: Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH

Abstract

Stable local configurations in concentrated electrolytes have distinct X-ray and neutron radial distribution functions that help understand solution structure and speciation.

Authors:
 [1]; ORCiD logo [2];  [3];  [4]; ORCiD logo [2];  [3]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]
  1. Washington State Univ., Pullman, WA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Washington State Univ., Pullman, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  4. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Interfacial Dynamics in Radioactive Environments and Materials (IDREAM); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1505316
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 21; Journal Issue: n/a; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Semrouni, David, Wang, Hsiu -Wen, Clark, Sue B., Pearce, Carolyn I., Page, Katharine L., Schenter, Gregory, Wesolowski, David J., Stack, Andrew G., and Clark, Aurora E. Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH. United States: N. p., 2018. Web. doi:10.1039/c8cp06802j.
Semrouni, David, Wang, Hsiu -Wen, Clark, Sue B., Pearce, Carolyn I., Page, Katharine L., Schenter, Gregory, Wesolowski, David J., Stack, Andrew G., & Clark, Aurora E. Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH. United States. doi:10.1039/c8cp06802j.
Semrouni, David, Wang, Hsiu -Wen, Clark, Sue B., Pearce, Carolyn I., Page, Katharine L., Schenter, Gregory, Wesolowski, David J., Stack, Andrew G., and Clark, Aurora E. Fri . "Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH". United States. doi:10.1039/c8cp06802j. https://www.osti.gov/servlets/purl/1505316.
@article{osti_1505316,
title = {Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH},
author = {Semrouni, David and Wang, Hsiu -Wen and Clark, Sue B. and Pearce, Carolyn I. and Page, Katharine L. and Schenter, Gregory and Wesolowski, David J. and Stack, Andrew G. and Clark, Aurora E.},
abstractNote = {Stable local configurations in concentrated electrolytes have distinct X-ray and neutron radial distribution functions that help understand solution structure and speciation.},
doi = {10.1039/c8cp06802j},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = n/a,
volume = 21,
place = {United States},
year = {2018},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Structural and dynamical properties of concentrated aqueous NaOH solutions: a computer simulation study
journal, May 2000


Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase
journal, January 1881


Review of the Scientific Understanding of Radioactive Waste at the U.S. DOE Hanford Site
journal, January 2018

  • Peterson, Reid A.; Buck, Edgar C.; Chun, Jaehun
  • Environmental Science & Technology, Vol. 52, Issue 2
  • DOI: 10.1021/acs.est.7b04077

Phase Diagram for the Na 2 O−Al 2 O 3 −H 2 O System at 130 °C
journal, January 2007

  • Ma, Shuhua; Zheng, Shili; Zhang, Yifei
  • Journal of Chemical & Engineering Data, Vol. 52, Issue 1
  • DOI: 10.1021/je060244k

Ion-Solvent and Solvent-Solvent Interactions. X-ray Study of Aqueous Alkali Chloride Solutions
journal, January 1980

  • Pálinkás, G.; Radnai, T.; Hajdu, F.
  • Zeitschrift für Naturforschung A, Vol. 35, Issue 1
  • DOI: 10.1515/zna-1980-0121

Thermodynamics of hydronium and hydroxide surface solvation
journal, January 2014

  • Hub, Jochen S.; Wolf, Maarten G.; Caleman, Carl
  • Chemical Science, Vol. 5, Issue 5
  • DOI: 10.1039/c3sc52862f

Rapid-acquisition pair distribution function (RA-PDF) analysis
journal, November 2003

  • Chupas, Peter J.; Qiu, Xiangyun; Hanson, Jonathan C.
  • Journal of Applied Crystallography, Vol. 36, Issue 6, p. 1342-1347
  • DOI: 10.1107/S0021889803017564

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
journal, April 2010

  • Marx, Dominik; Chandra, Amalendu; Tuckerman, Mark E.
  • Chemical Reviews, Vol. 110, Issue 4
  • DOI: 10.1021/cr900233f

Connecting the Water Phase Diagram to the Metastable Domain: High-Pressure Studies in the Supercooled Regime
journal, October 2014

  • Fanetti, Samuele; Pagliai, Marco; Citroni, Margherita
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 21
  • DOI: 10.1021/jz501971h

Inelasticity corrections for time-of-flight and fixed wavelength neutron diffraction experiments
journal, August 2009


Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
journal, January 2010

  • Yu, Haibo; Whitfield, Troy W.; Harder, Edward
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 3
  • DOI: 10.1021/ct900576a

Solvation of hydroxyl ions in water
journal, September 2003

  • Botti, A.; Bruni, F.; Imberti, S.
  • The Journal of Chemical Physics, Vol. 119, Issue 10
  • DOI: 10.1063/1.1605947

Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker
journal, December 2007

  • Mancinelli, R.; Botti, A.; Bruni, F.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 48
  • DOI: 10.1021/jp075913v

Structure and dynamics of hydrated ions
journal, May 1993


Structure of Aqueous Sodium Aluminate Solutions:  A Solution X-ray Diffraction Study
journal, October 1998

  • Radnai, Tamás; May, Peter M.; Hefter, Glenn T.
  • The Journal of Physical Chemistry A, Vol. 102, Issue 40
  • DOI: 10.1021/jp981244x

The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS
journal, September 2012

  • Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287
  • DOI: 10.1016/j.nimb.2012.05.037

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study
journal, January 2008

  • Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás
  • The Journal of Chemical Physics, Vol. 128, Issue 4
  • DOI: 10.1063/1.2821956

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field
journal, January 2013


Interactions and structure in aqueous NaNO 3 solutions
journal, April 1980

  • Caminiti, R.; Licheri, G.; Paschina, G.
  • The Journal of Chemical Physics, Vol. 72, Issue 8
  • DOI: 10.1063/1.439694

The Density of Aqueous Solutions of Sodium Hydroxide
journal, May 1939

  • Akerlof, Gosta.; Kegeles, Gerson.
  • Journal of the American Chemical Society, Vol. 61, Issue 5
  • DOI: 10.1021/ja01874a013

Neutron diffraction by germania, silica and radiation-damaged silica glasses
journal, February 1969


Ions in water: The microscopic structure of a concentrated HCl solution
journal, January 2004

  • Botti, A.; Bruni, F.; Imberti, S.
  • The Journal of Chemical Physics, Vol. 121, Issue 16
  • DOI: 10.1063/1.1801031

Revisiting the hydration structure of aqueous Na +
journal, February 2017

  • Galib, M.; Baer, M. D.; Skinner, L. B.
  • The Journal of Chemical Physics, Vol. 146, Issue 8
  • DOI: 10.1063/1.4975608

Theory of the Dielectric Constants of Alkali Halide Crystals
journal, October 1958


Test of Combining Rules for Intermolecular Distances. Potential Function Constants from Second Virial Coefficients
journal, July 1971

  • Good, Robert J.; Hope, Christopher J.
  • The Journal of Chemical Physics, Vol. 55, Issue 1
  • DOI: 10.1063/1.1675495

Viscosities and Densities of Highly Concentrated Aqueous MOH Solutions (M + = Na + , K + , Li + , Cs + , (CH 3 ) 4 N + ) at 25.0 °C
journal, July 2000

  • Sipos, Pal M.; Hefter, Glenn; May, Peter M.
  • Journal of Chemical & Engineering Data, Vol. 45, Issue 4
  • DOI: 10.1021/je000019h

Structural characterization of NaOH aqueous solution in the glass and liquid states
journal, May 2001

  • Bruni, F.; Ricci, M. A.; Soper, A. K.
  • The Journal of Chemical Physics, Vol. 114, Issue 18
  • DOI: 10.1063/1.1362177

PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data
journal, July 2004

  • Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L.
  • Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678
  • DOI: 10.1107/S0021889804011744

A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution
journal, December 2011

  • Mähler, Johan; Persson, Ingmar
  • Inorganic Chemistry, Vol. 51, Issue 1
  • DOI: 10.1021/ic2018693

Empirical potential Monte Carlo simulation of fluid structure
journal, January 1996


Extracting the pair distribution function from white-beam X-ray total scattering data
journal, June 2011


A polarizable model of water for molecular dynamics simulations of biomolecules
journal, January 2006


Solvent structure and perturbations in solutions of chemical and biological importance
journal, January 1994


The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
journal, June 2002

  • Tuckerman, Mark E.; Marx, Dominik; Parrinello, Michele
  • Nature, Vol. 417, Issue 6892
  • DOI: 10.1038/nature00797

Two-dimensional detector software: From real detector to idealised image or two-theta scan
journal, January 1996

  • Hammersley, A. P.; Svensson, S. O.; Hanfland, M.
  • High Pressure Research, Vol. 14, Issue 4-6, p. 235-248
  • DOI: 10.1080/08957959608201408

Ions in water: The microscopic structure of concentrated NaOH solutions
journal, June 2004

  • Botti, A.; Bruni, F.; Imberti, S.
  • The Journal of Chemical Physics, Vol. 120, Issue 21
  • DOI: 10.1063/1.1705572