Issue 41, 2019

Assessing negative thermal expansion in mesoporous metal–organic frameworks by molecular simulation

Abstract

Most conventional materials display expansion in response to heating, so there is considerable interest in identifying materials that display the opposite behavior, negative thermal expansion (NTE). The current study investigated the temperature-induced contraction of seven mesoporous metal–organic frameworks (MOFs) of varying topology and composition, which exhibit outstanding porosity, using molecular simulation. We found exceptional NTE for the most porous MOFs, as well as a correlation between the coefficient of NTE and porosity. The large molecular subunits of the MOFs were further studied to find they intrinsically display NTE, corresponding to terahertz vibrational modes. As a result, NTE has a considerable effect on the mechanical properties of these MOFs and is an important consideration for understanding the mechanical stability of new extremely porous materials.

Graphical abstract: Assessing negative thermal expansion in mesoporous metal–organic frameworks by molecular simulation

Supplementary files

Article information

Article type
Paper
Submitted
20 Jūn. 2019
Accepted
29 Aug. 2019
First published
30 Aug. 2019
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2019,7, 24019-24026

Assessing negative thermal expansion in mesoporous metal–organic frameworks by molecular simulation

J. D. Evans, J. P. Dürholt, S. Kaskel and R. Schmid, J. Mater. Chem. A, 2019, 7, 24019 DOI: 10.1039/C9TA06644F

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