Thermal properties of MOF5: a comparison of molecular dynamics and Wigner transport approaches

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• Raffaela Cabriolu, Norwegian University of Science and Technology (NTNU)
• Monday 27 February 2023, 14:30-15:00
• Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

If you have a question about this talk, please contact Dr M. Simoncelli.

Metal-Organic Frameworks (MOFs) are crystalline materials that consist of an organic linker and a metal node. At present over 100,000 MOFs have been synthesized with applications ranging from gas storage and separations to catalysis and sensing. The thermal conductivity (TC) of MOFs is an important parameter for many applications that have different requirements. High thermal conductivity, for instance, is beneficial for gas storage and separation, as the heat that is released upon adsorption needs to be dissipated. Applications in thermoelectric energy conversion devices, instead, require low TC to optimise their efficiency. Despite its importance, the transport of heat in MOFs is not yet understood. In this seminar I present the predictions from an exact classical-mechanics description, i.e. Green Kubo, and from a novel quantum approach based on the Wigner distribution, in comparison with experimental results. At room temperture, the agreement among the three sets of data is good, and the slight deviation between classical and quantum approach will be discussed.

This talk is part of the Lennard-Jones Centre series.

This talk is included in these lists:

• Hanchen DaDaDash
• Lennard-Jones Centre
• Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

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