1. Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores
- Author
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Chris Dames, Jeffrey J. Urban, and Hyungmook Kang
- Subjects
Phase transition ,Materials science ,Nanoporous ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,law.invention ,Amorphous solid ,General Energy ,Thermal conductivity ,Chemical engineering ,law ,Phase (matter) ,Physical and Theoretical Chemistry ,Crystallization ,0210 nano-technology ,Melting-point depression ,Zeolitic imidazolate framework - Abstract
Author(s): Dames, C; Urban, JJ; Kang, H | Abstract: 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 zeolitic imidazolate framework (ZIF) structures calculated by a density functional theory, structural analysis shows that the SA's attractive interaction with the ZIF structure frustrates the SA 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 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.
- Published
- 2021
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