Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores
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.
- Authors:
-
[3]
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Dept. of Mechanical Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Dept. of Mechanical Engineering
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1782207
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 125; Journal Issue: 18; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Kang, Hyungmook, Dames, Chris, and Urban, Jeffrey J. Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores. United States: N. p., 2021.
Web. doi:10.1021/acs.jpcc.1c00514.
Kang, Hyungmook, Dames, Chris, & Urban, Jeffrey J. Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores. United States. https://doi.org/10.1021/acs.jpcc.1c00514
Kang, Hyungmook, Dames, Chris, and Urban, Jeffrey J. Thu .
"Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores". United States. https://doi.org/10.1021/acs.jpcc.1c00514. https://www.osti.gov/servlets/purl/1782207.
@article{osti_1782207,
title = {Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores},
author = {Kang, Hyungmook and Dames, Chris and Urban, Jeffrey J.},
abstractNote = {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.},
doi = {10.1021/acs.jpcc.1c00514},
journal = {Journal of Physical Chemistry. C},
number = 18,
volume = 125,
place = {United States},
year = {Thu Apr 29 00:00:00 EDT 2021},
month = {Thu Apr 29 00:00:00 EDT 2021}
}
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