Development of accurate models for the microstructure and properties of molten salts

Aurelie Jacob; Patrick Masset; Angus Gray-Weale

doi:10.1002/9781118062142.ch56

Development of accurate models for the microstructure and properties of molten salts

Aurelie Jacob, Patrick Masset, Angus Gray-Weale

School of Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference Paper › Research › peer-review

1 Citation (Scopus)

Abstract

We report comparisons of the results of simulations and integral-equation calculations on a selection of molten salts. We show that for all of these, the structures from these two methods of calculation are in good agreement. We also describe the first integral-equation calculation of a molten salt with intermediate-range order based on a realistic interaction potential that includes polarisable ions, and find a structure in good agreement with experiment. This work opens up the possibility that we may use integral-equation methods to predict the structures and thermodynamic properties of complex and ordered molten salt mixtures over a wide range of conditions.

Original language	English
Title of host publication	Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling
Editors	Raymundo Arroyave, James Morris, Mikko Haataja, Jeff Hoyt, Vidvuds Ozolins, Xun-Li Wang
Place of Publication	USA
Publisher	The Minerals, Metals & Materials Society
Pages	1 - 8
Number of pages	8
Volume	2
ISBN (Print)	9781118029466
DOIs	https://doi.org/10.1002/9781118062142.ch56
Publication status	Published - 2011
Event	TMS Symposium on Computational Thermodynamics and Kinetics - San Diego, California, USA, USA Duration: 1 Jan 2011 → …

Conference

Conference	TMS Symposium on Computational Thermodynamics and Kinetics
City	USA
Period	1/01/11 → …

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10.1002/9781118062142.ch56

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Jacob, A., Masset, P., & Gray-Weale, A. (2011). Development of accurate models for the microstructure and properties of molten salts. In R. Arroyave, J. Morris, M. Haataja, J. Hoyt, V. Ozolins, & X.-L. Wang (Eds.), Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling (Vol. 2, pp. 1 - 8). The Minerals, Metals & Materials Society. https://doi.org/10.1002/9781118062142.ch56

Jacob, Aurelie ; Masset, Patrick ; Gray-Weale, Angus. / Development of accurate models for the microstructure and properties of molten salts. Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling. editor / Raymundo Arroyave ; James Morris ; Mikko Haataja ; Jeff Hoyt ; Vidvuds Ozolins ; Xun-Li Wang. Vol. 2 USA : The Minerals, Metals & Materials Society, 2011. pp. 1 - 8

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abstract = "We report comparisons of the results of simulations and integral-equation calculations on a selection of molten salts. We show that for all of these, the structures from these two methods of calculation are in good agreement. We also describe the first integral-equation calculation of a molten salt with intermediate-range order based on a realistic interaction potential that includes polarisable ions, and find a structure in good agreement with experiment. This work opens up the possibility that we may use integral-equation methods to predict the structures and thermodynamic properties of complex and ordered molten salt mixtures over a wide range of conditions.",

author = "Aurelie Jacob and Patrick Masset and Angus Gray-Weale",

year = "2011",

doi = "10.1002/9781118062142.ch56",

language = "English",

isbn = "9781118029466",

volume = "2",

pages = "1 -- 8",

editor = "Raymundo Arroyave and James Morris and Mikko Haataja and Jeff Hoyt and Vidvuds Ozolins and Xun-Li Wang",

booktitle = "Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling",

publisher = "The Minerals, Metals & Materials Society",

address = "United States of America",

note = "TMS Symposium on Computational Thermodynamics and Kinetics ; Conference date: 01-01-2011",

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Jacob, A, Masset, P & Gray-Weale, A 2011, Development of accurate models for the microstructure and properties of molten salts. in R Arroyave, J Morris, M Haataja, J Hoyt, V Ozolins & X-L Wang (eds), Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling. vol. 2, The Minerals, Metals & Materials Society, USA, pp. 1 - 8, TMS Symposium on Computational Thermodynamics and Kinetics, USA, 1/01/11. https://doi.org/10.1002/9781118062142.ch56

Development of accurate models for the microstructure and properties of molten salts. / Jacob, Aurelie; Masset, Patrick; Gray-Weale, Angus.
Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling. ed. / Raymundo Arroyave; James Morris; Mikko Haataja; Jeff Hoyt; Vidvuds Ozolins; Xun-Li Wang. Vol. 2 USA: The Minerals, Metals & Materials Society, 2011. p. 1 - 8.

Research output: Chapter in Book/Report/Conference proceeding › Conference Paper › Research › peer-review

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N2 - We report comparisons of the results of simulations and integral-equation calculations on a selection of molten salts. We show that for all of these, the structures from these two methods of calculation are in good agreement. We also describe the first integral-equation calculation of a molten salt with intermediate-range order based on a realistic interaction potential that includes polarisable ions, and find a structure in good agreement with experiment. This work opens up the possibility that we may use integral-equation methods to predict the structures and thermodynamic properties of complex and ordered molten salt mixtures over a wide range of conditions.

AB - We report comparisons of the results of simulations and integral-equation calculations on a selection of molten salts. We show that for all of these, the structures from these two methods of calculation are in good agreement. We also describe the first integral-equation calculation of a molten salt with intermediate-range order based on a realistic interaction potential that includes polarisable ions, and find a structure in good agreement with experiment. This work opens up the possibility that we may use integral-equation methods to predict the structures and thermodynamic properties of complex and ordered molten salt mixtures over a wide range of conditions.

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DO - 10.1002/9781118062142.ch56

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BT - Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling

A2 - Arroyave, Raymundo

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PB - The Minerals, Metals & Materials Society

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Jacob A, Masset P, Gray-Weale A. Development of accurate models for the microstructure and properties of molten salts. In Arroyave R, Morris J, Haataja M, Hoyt J, Ozolins V, Wang XL, editors, Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling. Vol. 2. USA: The Minerals, Metals & Materials Society. 2011. p. 1 - 8 doi: 10.1002/9781118062142.ch56

Development of accurate models for the microstructure and properties of molten salts

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