Confinement Effect of Graphene Interface on Phase Transition of n-Eicosane: Molecular Dynamics Simulations

Phase change materials (PCMs) are widely used in thermal management and energy storage systems. Investigations on the thermophysical properties enhancement of organic PCMs by introducing carbon-based frameworks have received much attention in recent years. Studies of the phase transition in nanoconfinement are still in controversy with divergent opinions among researchers. In this article, the phase transition behavior of n-eicosane in slit-shaped pores between sheets of graphene is investigated by molecular dynamics simulation. It is found that the graphene interface makes the phase transition temperature of n-eicosane increase, under the initial slit widths of 1.5-5.3 nm. Impacted by interaction and size effects, the distribution and orientation of n-eicosane molecules are quite different from those of the bulk state. In the confinement of graphene, the molecules turn to a reversible layered distribution parallel to the graphene sheets after solidification. The contact layers are found in all the confined systems, which is harder to melt and easier to solidify compared with the main part of the systems. The melting points of different systems are obtained by analysis of the liquid ratio. Finally, the relationship between the dimensionless phase transition point and slit width is discussed.