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


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
ISBN (Print)9781118029466
Publication statusPublished - 2011
EventTMS Symposium on Computational Thermodynamics and Kinetics - San Diego, California, USA, USA
Duration: 1 Jan 2011 → …


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

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