Palmitic acid graphene composite phase change materials: A molecular dynamics simulation

Abstract

To investigate the effect of adding graphene to the thermal properties of fatty acids, an amorphous model of palmitic acid (PA)/graphene composite phase change material (CPCM) was developed. The effects of temperature and mass fraction of graphene on the mean square displacement, self-diffusion coefficient, radial distribution function, radius of gyration, specific heat capacity, and thermal conductivity (k) were calculated by performing molecular dynamics simulations. The phase transition temperature of the CPCMs decreased gradually as the mass fraction of graphene increased. The specific heat capacity and thermal conductivity of PA were significantly enhanced by the addition of graphene. The optimization of the specific heat capacity and thermal conductivity of the CPCMs depended on the system temperature and mass fraction of graphene.