MOLECULAR DYNAMIC SIMULATIONS AND DISSIPATIVE PARTICLE DYNAMICS STUDY OF PHASE CHANGE MATERIAL

摘要

Phase change materials (PCM), which have been widely investigated in the past decades, are of growing importance for air conditioning and energy saving systems. Most of the previous PCM related works mainly focus on preparation and characterization of the materials by using experimental method or the mechanical and thermal performance but in macro perspective. In this paper, the thermal properties and morphologies of n-docosane based PCM are investigated from microscopic and mesoscopic point of view with molecular dynamics (MD) and dissipative particle dynamics (DPD) simulations, respectively. The results showed that simulated melting temperature of n-docosane is 314.19 K and the isobaric heat capacity and thermal conductivity are both under the same order of magnitude with the previous reported experimental values. The MD and DPD simulations are effective methods for the understanding and designing of encapsulated PCM.