Dissipative particle dynamics investigation of microencapsulated thermal energy storage phase change materials

Phase change material (PCM), has been widely researched in many previous works, shows a good potential for thermal energy storage. The present paper investigated the mesoscopic morphologies and evolution mechanism of microencapsulated phase change materials (MEPCMs) using dissipative particle dynamics (DPD) simulations, which has rarely been performed in PCM related studies. The adequate coarse-grained and Flory-Huggins-type models were used to replace the molecular structures and calculate interaction parameters. The MEPCMs were fabricated with methyl trimethoxysilane (MTMS), 3-aminopropyl trimethoxysilane (APTMS) and n-eicosane in watery environment. The results showed that the simulated final configuration presented a cylindrical structure when the relative amount of water is less than the desired value. The size of the encapsulation decreased with the increasing of water concentration and increased with the increasing of core material concentration. The rational proportion of the components can be optimized or confirmed by the DPD simulations. The research indicates that the DPD simulation is an effective method for understanding the encapsulation process.

► The mesoscopic morphologies and evolution mechanism of microencapsulated phase change materials were investigated.
► The coarse-grained and Flory-Huggins-type models were used in the dissipative particle dynamics method.
► The MEPCMs were fabricated with n-eicosane as core and methyl trimethoxysilane, 3-aminopropyl trimethoxysilane as shell.
► DPD simulation is an effective method for understanding the encapsulation process of MEPCMs.