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Effect of pore size and shape on the thermal conductivity of metal-organic frameworks†
Alan J. H. McGaughey,Christopher E. Wilmer
Chemical Science Pub Date : 09/07/2016 00:00:00 , DOI:10.1039/C6SC03704F
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窶田rystal 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窶田rystal 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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