Phase Change Materials (PCMs) as thermal energy storage can store a relatively large amount of latent heat at a relatively constant temperature during the solid to liquid (melting process), or vice versa. With many applications of PCM as temperature regulation such as for building application, heating, or cooling devices for battery, electronic, food preservation, and medicine, the geometry effect is significant to optimize its performance because each type of application requires a specific kind of geometry. This paper reports the simulation study for the charging and discharging an inorganic PCM of CaCl2·6H2O (melting temperature 29 °C) using Ansys fluent for various 3D and 2D geometric shapes, consisting of the sphere, cylinder, and rectangular solid. The density, heat capacity, thermal conductivity, and viscosity as the input parameters were taken or extrapolated from previous experimental studies. The simulation study results consisting of time-dependent temperature for melting and freezing transition and time-dependent liquid mass fraction can be used to optimize the CaCl2·6H2O as the medium of thermal energy storage (TES) as the medium of thermal energy storage (TES) for a specific application.