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5323973 
Journal Article 
Phase change in modified metal organic frameworks MIL-101(Cr): Mechanism on highly improved energy storage performance 
Feng, D; Feng, Y; Zang, Y; Li, Pei; Zhang, X 
2019 
1 
Microporous and Mesoporous Materials
ISSN: 1387-1811 
280 
124-132 
WOS:000462419400015 
The mechanism of host guest interaction driven phase change behavior is still unclear, although many pore based composite phase change materials (PCMs) have been synthesized and tested. Here, we prepared stearic acid (SA)-metal organic framework MIL-101(Cr) composite PCMs. FTIR, PXRD, DSC, and 3 omega measurements were used to evaluate the constructional and phase change thermal properties of the obtained composites. With a pseudo-supercritical path (PSCP)-based molecular dynamics method, the melting temperature and enthalpy in a complex restricted space were well predicted, and the radius of gyration, interaction energy, atom-atom radial distribution functions were further analyzed. The results showed that the surface modification highly improved the loading capacity for SA, from 30 wt% to 70 wt%, with a fusion enthalpy increasing from 46.3 J/g to 110.01 J/g, owing to the new formation of hydrogen bonding between modified surface and PCM. Thermal conductivity of the host guest PCM was increased by 68.2%, which was higher than that of either the MIL-101(Cr)-NH2 or the SA alone. It was important to study the underlying mechanism of modified surface on energy storage in confined nanopores. The discussion suggested a controllable design and preparation for high performance PCM composite. 
Metal organic framework; Composite phase change material; Thermal properties; Host-guest interaction; Molecular dynamics simulation