Molecular dynamics study of enhanced specific heat by molten salt eutectic (Li 2 CO 3 -K 2 CO 3 ) doped with SiO 2 nanoparticles

Joohyun Seo, Amirhossein Mostafavi, Donghyun Shin

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Molecular dynamics simulations were performed to investigate a eutectic mixture of Li 2 CO 3 −K 2 CO 3 (62:38 by molar ratio) doped with SiO 2 nanoparticles. Literature studies show one salt of the eutectic can form a needlelike nanostructure due to its interaction with a SiO 2 nanoparticle. The formed nanostructure is known to enhance the specific heat of the mixture. Several experimental studies have shown the effect of the nanostructure on the effective specific heat of the mixture. However, no theoretical or computational studies have been reported to corroborate the experimental findings. In this study, a eutectic mixture of Li 2 CO 3 − K 2 CO 3 was doped with several SiO 2 nanoparticles and needle-like Li 2 CO 3 nanostructures. The density and specific heat of the mixture was computed by molecular dynamics simulations. Results show that SiO 2 nanoparticles have a minimal effect on the effective specific heat of the mixture, yet needlelike Li 2 CO 3 nanostructures were shown to increase the effective specific heat of the mixture. In addition, multiple Li 2 CO 3 nanostructures with a different size were used to understand the mechanism behind the enhanced effective specific heat.

Original languageEnglish
Pages (from-to)427-439
Number of pages13
JournalInternational Journal for Multiscale Computational Engineering
Volume16
Issue number5
DOIs
StatePublished - 2018

Keywords

  • Carbonate salt
  • Molecular dynamics simulation
  • Molten salt
  • Nanoparticle
  • Silica
  • Specific heat

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