Molecular dynamics simulations of phase change materials for thermal energy storage: a review

Phase change materials (PCM) have had a significant role as thermal energy transfer fluids and nanofluids and as media for thermal energy storage. Molecular dynamics (MD) simulations, can play a significant role in addressing several thermo-physical problems of PCMs at the atomic scale by providing profound insights and new information. In this paper, the reviewed research is classified into five groups: pure PCM, mixed PCM, PCM containing nanofillers, nano encapsulated PCM, and PCM in nanoporous media. A summary of the equilibrium and non-equilibrium MD simulations of PCMs and their results is presented as well. The primary results of the simulated systems are demonstrated to be efficient in manufacturing phase change materials with better thermal energy storage features. The goals of these studies are to achieve higher thermal conductivity, higher thermal capacity, and lower density change, determine the melting point, and understand the molecular behaviors of PCM composites. A molecular dynamics-based grouping (PCM simulation table) was presented that is very useful for the future roadmap of PCM simulation. In the end, the PCFF force field is presented in detail and a case problem is studied for more clarity. The results show that simulating the PCMs with a similar strategy could be performed systematically. Results of investigations of thermal conductivity enhancement showed that this characteristic can be increased at the nano-scale by the orientation of PCM molecules.