Real-Space Local Dynamics of Molten Inorganic Salts Using Van Hove Correlation Function

Yuya Shinohara; Alexander S. Ivanov; Dmitry Maltsev; Garrett E. Granroth; Douglas L. Abernathy; Sheng Dai; Takeshi Egami

doi:10.1021/acs.jpclett.2c01230

Real-Space Local Dynamics of Molten Inorganic Salts Using Van Hove Correlation Function

Yuya Shinohara, Alexander S. Ivanov, Dmitry Maltsev, Garrett E. Granroth, Douglas L. Abernathy, Sheng Dai, Takeshi Egami

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

Molten inorganic salts are attracting resurgent attention because of their unique physicochemical properties, making them promising media for next-generation concentrating solar power systems and molten salt reactors. The dynamics of these highly disordered ionic media is largely studied by theoretical simulations, while the robust experimental techniques capable of observing local dynamics are not well-developed. To provide fundamental insights into the atomic-scale transport properties of molten salts, we report the real-space dynamics of molten magnesium chloride at high temperatures employing the Van Hove correlation function obtained by inelastic neutron scattering. Our results directly depict the distance-dependent dynamics of a molten salt on the picosecond time scale. This study demonstrates the capability of the developed approach to describe the locally correlated- and self-dynamics in molten salts, significantly improving our understanding of the interplay between microscopic structural parameters and their dynamics that ultimately control physical properties of condensed matter in extreme environments.

Original language	English
Pages (from-to)	5956-5962
Number of pages	7
Journal	Journal of Physical Chemistry Letters
Volume	13
Issue number	25
DOIs	https://doi.org/10.1021/acs.jpclett.2c01230
State	Published - Jun 30 2022

Funding

Work by Y.S. and T.E. was supported by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Work by A.S.I., D.M., and S.D. was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, which is funded by the DOE Office of Science, Office of Basic Energy Sciences. A portion of this research used resources at Spallation Neutron Source, a DOE Office of Science User Facility operated by Oak Ridge National Laboratory. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

Funders	Funder number
U.S. Department of Energy
Office of Science
Basic Energy Sciences	DE-AC05-00OR22725
Division of Materials Sciences and Engineering

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title = "Real-Space Local Dynamics of Molten Inorganic Salts Using Van Hove Correlation Function",

abstract = "Molten inorganic salts are attracting resurgent attention because of their unique physicochemical properties, making them promising media for next-generation concentrating solar power systems and molten salt reactors. The dynamics of these highly disordered ionic media is largely studied by theoretical simulations, while the robust experimental techniques capable of observing local dynamics are not well-developed. To provide fundamental insights into the atomic-scale transport properties of molten salts, we report the real-space dynamics of molten magnesium chloride at high temperatures employing the Van Hove correlation function obtained by inelastic neutron scattering. Our results directly depict the distance-dependent dynamics of a molten salt on the picosecond time scale. This study demonstrates the capability of the developed approach to describe the locally correlated- and self-dynamics in molten salts, significantly improving our understanding of the interplay between microscopic structural parameters and their dynamics that ultimately control physical properties of condensed matter in extreme environments.",

author = "Yuya Shinohara and Ivanov, {Alexander S.} and Dmitry Maltsev and Granroth, {Garrett E.} and Abernathy, {Douglas L.} and Sheng Dai and Takeshi Egami",

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AU - Shinohara, Yuya

AU - Ivanov, Alexander S.

AU - Maltsev, Dmitry

AU - Granroth, Garrett E.

AU - Abernathy, Douglas L.

AU - Dai, Sheng

AU - Egami, Takeshi

PY - 2022/6/30

Y1 - 2022/6/30

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AB - Molten inorganic salts are attracting resurgent attention because of their unique physicochemical properties, making them promising media for next-generation concentrating solar power systems and molten salt reactors. The dynamics of these highly disordered ionic media is largely studied by theoretical simulations, while the robust experimental techniques capable of observing local dynamics are not well-developed. To provide fundamental insights into the atomic-scale transport properties of molten salts, we report the real-space dynamics of molten magnesium chloride at high temperatures employing the Van Hove correlation function obtained by inelastic neutron scattering. Our results directly depict the distance-dependent dynamics of a molten salt on the picosecond time scale. This study demonstrates the capability of the developed approach to describe the locally correlated- and self-dynamics in molten salts, significantly improving our understanding of the interplay between microscopic structural parameters and their dynamics that ultimately control physical properties of condensed matter in extreme environments.

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Real-Space Local Dynamics of Molten Inorganic Salts Using Van Hove Correlation Function

Abstract

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