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

Aurelie Jacob, Patrick Masset, Angus Gray-Weale

Research output: Chapter in Book/Report/Conference proceedingConference PaperResearchpeer-review

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 languageEnglish
Title of host publicationSupplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling
EditorsRaymundo Arroyave, James Morris, Mikko Haataja, Jeff Hoyt, Vidvuds Ozolins, Xun-Li Wang
Place of PublicationUSA
PublisherThe Minerals, Metals & Materials Society
Pages1 - 8
Number of pages8
Volume2
ISBN (Print)9781118029466
DOIs
Publication statusPublished - 2011
EventTMS Symposium on Computational Thermodynamics and Kinetics - San Diego, California, USA, USA
Duration: 1 Jan 2011 → …

Conference

ConferenceTMS Symposium on Computational Thermodynamics and Kinetics
CityUSA
Period1/01/11 → …

Cite this

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). USA: 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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author = "Aurelie Jacob and Patrick Masset and Angus Gray-Weale",
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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 proceedingConference PaperResearchpeer-review

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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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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 X-L, editors, Supplemental Proceedings: Materials Fabrication, Properties, Characterization, and Modeling. Vol. 2. USA: The Minerals, Metals & Materials Society. 2011. p. 1 - 8 https://doi.org/10.1002/9781118062142.ch56