Energy consumption for residential heating can be reduced using new insulation solutions in the form of phase change materials (PCMs) integrated within the building structure. This work proposes a framework for the optimal design of PCMs considering operational as well as sustainability aspects at the early stages of the material development process. The proposed framework applies computer-aided molecular design tools and considers a practical simulation model to calculate the functional performance of the PCM, as well as a variety of constraints to impose desirable bounds on the material thermophysical properties and its impact on environment and safety.
