Applications of CALPHAD (CALculation of PHAse diagram) modeling in organic orientationally disordered phase change materials for thermal energy storage

This paper presents applications of CALPHAD (CALculation of PHAse Diagrams) modeling in the design of organic ordered-disordered solid-state phase change materials (PCMs) for thermal energy storage (TES), via reviewing our recent progress. In this work, the integrated CALPHAD-based modeling has been disclosed to systematically study the thermal and thermophysical properties of organic PCMs Including Pentaglycerine (PG), Neopentylglycol (NPG), Tris(hydroxymethyl)-amino-methane (TRIS), and 2-amino-2-methyl-1,3-propanediol (AMPL). The resulting simulation shows that the calculated phase transition temperature, transitional enthalpy, and transitional volume of organic PCMs via CALPHAD-based modeling have a good agreement with the experimental results. Also, the high-throughput screening via CALPHAD-based modeling assists in predicting the composition-phase transition-property relationships in multicomponent PCMs systems. The screening result shows that the phase transition temperature and transitional enthalpy can be tuned via mixture of organic PCMs. The optimal mixture with maximum energy storage can be determined via high-throughput screening with reliable thermodynamic database of multicomponent PCMs. The present overview has demonstrated the capability of the CALPHAD-based modeling in discovering the PCMs for TES application. The fundamental methodology and modeling principles are applicable to other materials and engineering applications.