Overview
Phase change materials store and release latent heat as they melt and solidify, which makes them interesting for thermal energy storage. Molecular dynamics (MD) gives a way to observe that behaviour at the atomic level rather than only through bulk measurements.
Method
- Building and equilibration of the simulated system
- Temperature sweeps across the melting point to capture the transition
- Analysis of structural descriptors (radial distribution functions, coordination, and diffusion behaviour) before and after the transition
Outcome
The simulations show how local structure rearranges around the melting point, giving a clearer picture of which interactions dominate the phase transition behaviour.