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Melting points of binary and ternary eutectic chloride salts: MD simulations on LiCl-NaCl-KCl and its binary constituents
2019 (English)Independent thesis Advanced level (professional degree), 20 credits / 30 HE creditsStudent thesisAlternative title
Smältpunkter av binära och ternära eutektiska kloridsalter : MD-simuleringar på LiCl-NaCl-KCl och dess binära komponenter (Swedish)
Abstract [en]

This thesis investigates how well the Alexandria (WBK) force-field can predict themelting point for multi-cation chloride salts with molecular dynamic (MD) simulationsin Gromacs 4.6.7. Researched is the eutectic ternary salt LiCl-NaCl-KCl(53.5-8.6-37.9 mol%) and its binary eutectic constituents(NaCl-LiCl: 22.5-77.5, KCl-NaCl: 50-50, LiCl-KCl: 58.5-41.5 mol%).

The choosen salt mixtures are all promising candidates for use as electrolyte in liquidmetal batteries, a potential future power grid storage system.

Simulation of the ternary salt's bulk at 298 K over 100 simulations with its ionsdifferently arranged within the crystal lattice for each simulation all resulted in stablecrystalline structures. This indicates that the WBK force-field properly andconsistently can produce stable crystalline structures not just for pure salts, but alsowithin multi-component ones.

The melting point for the ternary and first binary combination was determined to550 K (12.9 % lower than experimental) and 950 K (12.6 % higher than experimental).

No melting point could be determined for the last two binary combinations, as theymelted in their entire simulated temperature intervals. The ternary salt showcased acrystalline/amorphous mixture at solid phase temperatures when simulating with thesolid/liquid coexistence method. These simulation anomalies show that modeling ofmulti-cation chloride salts may not be as straight forward as it is with pure salts,despite using a force-field parameterized specifically for alkali halides.

Place, publisher, year, edition, pages
2019. , p. 33
Series
UPTEC ES, ISSN 1650-8300 ; 19 007
Keywords [en]
Liquid metal battery, molecular dynamics, simulation, eutectic, salt
National Category
Energy Systems Other Chemical Engineering
Identifiers
URN: urn:nbn:se:uu:diva-395271OAI: oai:DiVA.org:uu-395271DiVA, id: diva2:1361606
Educational program
Master Programme in Energy Systems Engineering
Presentation
2019-09-26, 10:15 (Swedish)
Supervisors
Examiners
Available from: 2019-10-21 Created: 2019-10-16 Last updated: 2019-10-21Bibliographically approved

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