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Issue 1, 2017
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Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

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Abstract

We investigate the effect of pore size and shape on the thermal conductivity of a series of idealized metal-organic frameworks (MOFs) containing adsorbed gas using molecular simulations. With no gas present, the thermal conductivity decreases with increasing pore size. In the presence of adsorbed gas, MOFs with smaller pores experience reduced thermal conductivity due to phonon scattering introduced by gas–crystal interactions. In contrast, for larger pores (>1.7 nm), the adsorbed gas does not significantly affect thermal conductivity. This difference is due to the decreased probability of gas–crystal collisions in larger pore structures. In contrast to MOFs with simple cubic pores, the thermal conductivity in structures with triangular and hexagonal pore channels exhibits significant anisotropy. For different pore geometries at the same atomic density, hexagonal channel MOFs have both the highest and lowest thermal conductivities, along and across the channel direction, respectively. In the triangular and hexagonal channeled structures, the presence of gas molecules has different effects on thermal conductivity along different crystallographic directions.

Graphical abstract: Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

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Publication details

The article was received on 17 Aug 2016, accepted on 06 Sep 2016 and first published on 07 Sep 2016


Article type: Edge Article
DOI: 10.1039/C6SC03704F
Citation: Chem. Sci., 2017,8, 583-589
  • Open access: Creative Commons BY license
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    Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

    H. Babaei, A. J. H. McGaughey and C. E. Wilmer, Chem. Sci., 2017, 8, 583
    DOI: 10.1039/C6SC03704F

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