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 language | English |
|---|---|
| Pages (from-to) | 427-439 |
| Number of pages | 13 |
| Journal | International Journal for Multiscale Computational Engineering |
| Volume | 16 |
| Issue number | 5 |
| DOIs | |
| State | Published - 2018 |
Keywords
- Carbonate salt
- Molecular dynamics simulation
- Molten salt
- Nanoparticle
- Silica
- Specific heat