Thermal Performance Enhancement of Heneicosane as Thermal Energy Storage Material: A Molecular Dynamic Study

ABSTRACT Alkane‐based heneicosane is potentially employed as phase change material (PCM) for thermal energy storage. Molecular dynamic (MD) simulation has been carried out to investigate the thermal performance of heneicosane by adding single‐layer graphene at various weights. Mean square displacement of atoms (MSD), self‐diffusion coefficient, and radial distribution function (RDF) were also examined to investigate the thermal properties of PCM and graphene composite. Furthermore, the thermal conductivity was calculated by nonequilibrium molecular dynamic (NEMD) method at different temperatures. Due to the introduction of graphene, results showed the thermal performance of composite PCM could be improved by about 63% to 88% than the pure heneicosane. Another interesting finding indicated the increase of energy storage capacity by about 3.3%. Despite the fact that this research has revealed graphene's potential to enhance the thermal performance of PCM, more empirical studies are highly advisable to support the simulation findings.