Molten salt eutectics from atomistic simulations

Jayaraman, Saivenkataraman and Thompson, Aidan P. and von Lilienfeld, O. Anatole. (2011) Molten salt eutectics from atomistic simulations. Physical review E, 84 (3). 030201(R).

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Official URL: http://edoc.unibas.ch/43361/

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Despite their importance for solar thermal power applications, phase-diagrams of molten salt mixture heat transfer fluids (HTFs) are not readily accessible from first principles. We present a molecular dynamics scheme general enough to identify eutectics of any HTF candidate mixture. The eutectic mixture and temperature are located using the liquid mixture free energy and the pure component solid-liquid free energy differences. The liquid mixture free energy is obtained using thermodynamic integration over particle identity transmutations sampled with molecular dynamics at a single temperature. Drawbacks of conventional phase diagram mapping methodologies are avoided by not considering solid mixtures, thereby evading expensive computations of solid phase free energies. Numerical results for binary and ternary mixtures of alkali nitrates agree well with experimental measurements.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:12 Apr 2017 12:37
Deposited On:20 Jun 2016 10:00

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