Melting point depression and phase identification of sugar alcohols encapsulated in zif

摘要: Sugar alcohols (SAs) have attractive characteristics as phase change materials, but their relatively high melting temperature limits their application in the real world. Nanoconfinement can be a useful parameter to reduce the melting temperature to pragmatic ranges. Using molecular dynamics simulations, we investigate the phases and behaviors of encapsulated SA in ZIF-8 and ZIF-11, which cannot be experimentally observed. Based on reliable partial charges for the ZIF structures calculated by a density functional theory, structural analysis shows the SA’s attractive interaction to the ZIF structure frustrates the SAs crystallization, and also elucidates the second-order phase transition between amorphous phases. A methodology is suggested to determine the phase transition temperature of confined materials, and used to quantify the melting temperature depression of the ZIF-confined SAs. We also explored the thermal conductivity of the SA-in-ZIF composites. Phonon frequency analysis verifies that the presence of SA molecules enhances the heat transfer by adding heat pathways between the nanoporous structure of ZIFs.