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

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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

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Publication details

The article was received on 20 Jun 2019, accepted on 29 Aug 2019 and first published on 30 Aug 2019


Article type: Paper
DOI: 10.1039/C9TA06644F
J. Mater. Chem. A, 2019, Advance Article
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    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, Advance Article , DOI: 10.1039/C9TA06644F

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