Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2–KCl Mixtures

Wu, Fei; Roy, Santanu; Ivanov, Alexander S.; Gill, Simerjeet K.; Topsakal, Mehmet; Dooryhee, Eric; Abeykoon, Milinda; Kwon, Gihan; Gallington, Leighanne C.; Halstenberg, Phillip; Layne, Bobby; Ishii, Yoshiki; Mahurin, Shannon M.; Dai, Sheng; Bryantsev, Vyacheslav S.; Margulis, Claudio J.

doi:10.1021/acs.jpclett.9b02845

Title: Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl₂–KCl Mixtures

Authors:

Wu, Fei ^[1];

^[2];

^[2]; Gill, Simerjeet K. ^[3]; Topsakal, Mehmet ^[3]; Dooryhee, Eric ^[4]; Abeykoon, Milinda ^[4];

^[4];

^[5];

^[6]; Layne, Bobby ^[3];

^[7];

^[2];

^[1]

Univ. of Iowa, Iowa City, IA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Argonne National Lab. (ANL), Argonne, IL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Osaka Univ. (Japan)

Publication Date:: 2019-11-18

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II); Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Energy Frontier Research Centers (EFRC) (United States). Molten Salts in Extreme Environments (MSEE); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Nuclear Physics (NP); Japan Society for the Promotion of Science (JSPS)

OSTI Identifier:: 1593246

Alternate Identifier(s):: OSTI ID: 1593254; OSTI ID: 1605682; OSTI ID: 1606773

Report Number(s):: BNL-213564-2020-JAAM; BNL-213557-2020-JAAM
Journal ID: ISSN 1948-7185; TRN: US2100694

Grant/Contract Number:: SC0012704; AC05-00OR22725; AC02-06CH11357; JP17J01006

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 10; Journal Issue: 24; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; KCl; MgCl2; Simulations; X-ray Scattering; molten chloride salts; 73 NUCLEAR PHYSICS AND RADIATION PHYSICS

Citation Formats


                    Wu, Fei, Roy, Santanu, Ivanov, Alexander S., Gill, Simerjeet K., Topsakal, Mehmet, Dooryhee, Eric, Abeykoon, Milinda, Kwon, Gihan, Gallington, Leighanne C., Halstenberg, Phillip, Layne, Bobby, Ishii, Yoshiki, Mahurin, Shannon M., Dai, Sheng, Bryantsev, Vyacheslav S., and Margulis, Claudio J. Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2–KCl Mixtures.  United States: N. p., 2019. 
Web.  doi:10.1021/acs.jpclett.9b02845.

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                    Wu, Fei, Roy, Santanu, Ivanov, Alexander S., Gill, Simerjeet K., Topsakal, Mehmet, Dooryhee, Eric, Abeykoon, Milinda, Kwon, Gihan, Gallington, Leighanne C., Halstenberg, Phillip, Layne, Bobby, Ishii, Yoshiki, Mahurin, Shannon M., Dai, Sheng, Bryantsev, Vyacheslav S., & Margulis, Claudio J. Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2–KCl Mixtures.  United States.  https://doi.org/10.1021/acs.jpclett.9b02845

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                    Wu, Fei, Roy, Santanu, Ivanov, Alexander S., Gill, Simerjeet K., Topsakal, Mehmet, Dooryhee, Eric, Abeykoon, Milinda, Kwon, Gihan, Gallington, Leighanne C., Halstenberg, Phillip, Layne, Bobby, Ishii, Yoshiki, Mahurin, Shannon M., Dai, Sheng, Bryantsev, Vyacheslav S., and Margulis, Claudio J. Mon .  
"Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2–KCl Mixtures".  United States.  https://doi.org/10.1021/acs.jpclett.9b02845.  https://www.osti.gov/servlets/purl/1593246.

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@article{osti_1593246,

  title        = {Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2–KCl Mixtures},

  author       = {Wu, Fei and Roy, Santanu and Ivanov, Alexander S. and Gill, Simerjeet K. and Topsakal, Mehmet and Dooryhee, Eric and Abeykoon, Milinda and Kwon, Gihan and Gallington, Leighanne C. and Halstenberg, Phillip and Layne, Bobby and Ishii, Yoshiki and Mahurin, Shannon M. and Dai, Sheng and Bryantsev, Vyacheslav S. and Margulis, Claudio J.},

  abstractNote = {},

  doi          = {10.1021/acs.jpclett.9b02845},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 24,

  volume       = 10,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

Copy to clipboard

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https://doi.org/10.1021/acs.jpclett.9b02845

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Title: Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl2–KCl Mixtures

Citation Formats

The Molten Salt Reactor Adventure journal, August 1985

Possible Configurations for the Thorium Molten Salt Reactor and Advantages of the Fast Nonmoderated Version journal, January 2009

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Molten fluorides for nuclear applications journal, December 2010

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Investigation on static and dynamic corrosion behaviors of thermal energy transfer and storage system materials by molten salts in concentrating solar power plants journal, July 2018

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Stabilization of molten salt materials using metal chlorides for solar thermal storage journal, May 2018

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Ionic Liquids: Past, present and future journal, January 2012

Solubilities of Uranium(IV) Dioxide in Magnesium Chloride, Calcium Chloride, and Aluminum Chloride Melts: A Comparative Study journal, January 1996

The structures of molten magnesium and manganese (II) chlorides journal, February 1984

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Raman spectra of crystalline and molten MgCl2 journal, January 1972

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Raman spectrum of molten MgCl2 journal, October 1976

Structural studies of magnesium halide-potassium halide melts by Raman spectroscopy journal, January 1971

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What is the Origin of the Prepeak in the X-ray Scattering of Imidazolium-Based Room-Temperature Ionic Liquids? journal, December 2010

How Does the Ionic Liquid Organizational Landscape Change when Nonpolar Cationic Alkyl Groups Are Replaced by Polar Isoelectronic Diethers? journal, January 2013

Modern Room Temperature Ionic Liquids, a Simple Guide to Understanding Their Structure and How It May Relate to Dynamics journal, August 2015

SAXS anti-peaks reveal the length-scales of dual positive–negative and polar–apolar ordering in room-temperature ionic liquids journal, January 2012

Communication: Anomalous temperature dependence of the intermediate range order in phosphonium ionic liquids journal, March 2014

Obtaining Concentration Profiles from Computer Simulation Structure Factors journal, April 2007

Bicontinuity and Multiple Length Scale Ordering in Triphilic Hydrogen-Bonding Ionic Liquids journal, September 2014

Ionic Liquid Mixture at the Vacuum Interface and the Peaks and Antipeaks Analysis of X-ray Reflectivity journal, January 2019

Structure of cyano-anion ionic liquids: X-ray scattering and simulations journal, July 2016

Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide: X ray scattering and simulations journal, February 2011

The structures and crystal chemistry of magnesium chloride and cadmium chloride journal, November 1991

Comments on the structure of molten salts journal, April 1982

Anion polarization and the stability of layered structures in MX 2 systems journal, January 1994

Unravelling the Internal Complexities of Molten Salts journal, December 1998

Structure and dynamics of molten salts: Recent experimental advances journal, April 1990

The structure of molten ZnCl 2 and MgCl 2 journal, August 2001

Studies of the local structures of molten metal halides journal, January 2011

Structure Investigation on Liquid Tellurium by X-Ray and Neutron Scattering journal, August 1992

PDFFIT , a program for full profile structural refinement of the atomic pair distribution function journal, June 1999

Stability diagrams for fourfold coordination of polyvalent metal ions in molten mixtures of halide salts journal, April 1989

Structure and dynamics of molten salts journal, September 1986

Title: Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl₂–KCl Mixtures

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Molten salts and nuclear energy production
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Experimental Test of Properties of KCl–MgCl2 Eutectic Molten Salt for Heat Transfer and Thermal Storage Fluid in Concentrated Solar Power Systems
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Electrochemical deposition of La-Mg alloys in LaCl3-MgCl2-KCl system with molten salt electrolysis process
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Comparison of sodium and KCl-MgCl2 as heat transfer fluids in CSP solar tower with sCO2 power cycles
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Stabilization of molten salt materials using metal chlorides for solar thermal storage
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Calculation of Activities of Ions in Molten Salts with Potential Application to the Pyroprocessing of Nuclear Waste
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Short- and intermediate-range order in MCl ₂ melts: the importance of anionic polarization
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Raman Spectra of Liquid MgCl ₂ and Liquid MgCl ₂ –KCl System
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A Raman spectroscopic study of the structural aspects of K2MgCl4 and Cs2MgCl4 as solid single crystals and molten salts
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Raman spectrum of molten MgCl2
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Structural studies of magnesium halide-potassium halide melts by Raman spectroscopy
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Raman spectroscopic studies of structural properties of solid and molten states of the magnesium chloride – alkali metal chloride system
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Vibrational Frequencies and Force Constants for Tetrahedral MgX4−2 (X=Cl, Br, and I) in MgX2–KX Melts
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Application of chemometric methods in Raman spectroscopic studies of molten salt system containing MgCl2-KCl: Experimental evidence for existence of Mg2Cl 73− dimer and its Raman spectrum
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Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials
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Transport coefficients and the Stokes–Einstein relation in molten alkali halides with polarisable ion model
journal, May 2015

Heat-transport properties of molten fluorides: Determination from first-principles
journal, January 2009

What is the Origin of the Prepeak in the X-ray Scattering of Imidazolium-Based Room-Temperature Ionic Liquids?
journal, December 2010

How Does the Ionic Liquid Organizational Landscape Change when Nonpolar Cationic Alkyl Groups Are Replaced by Polar Isoelectronic Diethers?
journal, January 2013

Modern Room Temperature Ionic Liquids, a Simple Guide to Understanding Their Structure and How It May Relate to Dynamics
journal, August 2015

SAXS anti-peaks reveal the length-scales of dual positive–negative and polar–apolar ordering in room-temperature ionic liquids
journal, January 2012

Communication: Anomalous temperature dependence of the intermediate range order in phosphonium ionic liquids
journal, March 2014

Obtaining Concentration Profiles from Computer Simulation Structure Factors
journal, April 2007

Bicontinuity and Multiple Length Scale Ordering in Triphilic Hydrogen-Bonding Ionic Liquids
journal, September 2014

Ionic Liquid Mixture at the Vacuum Interface and the Peaks and Antipeaks Analysis of X-ray Reflectivity
journal, January 2019

Structure of cyano-anion ionic liquids: X-ray scattering and simulations
journal, July 2016

Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide: X ray scattering and simulations
journal, February 2011

The structures and crystal chemistry of magnesium chloride and cadmium chloride
journal, November 1991

Comments on the structure of molten salts
journal, April 1982

Anion polarization and the stability of layered structures in MX ₂ systems
journal, January 1994

Unravelling the Internal Complexities of Molten Salts
journal, December 1998

Structure and dynamics of molten salts: Recent experimental advances
journal, April 1990

The structure of molten ZnCl ₂ and MgCl ₂
journal, August 2001

Studies of the local structures of molten metal halides
journal, January 2011

Structure Investigation on Liquid Tellurium by X-Ray and Neutron Scattering
journal, August 1992

PDFFIT , a program for full profile structural refinement of the atomic pair distribution function
journal, June 1999

Stability diagrams for fourfold coordination of polyvalent metal ions in molten mixtures of halide salts
journal, April 1989

Structure and dynamics of molten salts
journal, September 1986