Mechanisms of Heat Transfer in Porous Crystals Containing Adsorbed Gases: Applications to Metal-Organic Frameworks

Physical Review Letters
Hasan Babaei, Christopher E Wilmer

Abstract

We have studied the mechanisms of heat transfer in a porous crystal-gas mixture system, motivated by the not insignificant challenge of quickly dissipating heat generated in metal-organic frameworks (MOFs) due to gas adsorption. Our study reveals that the thermal conductance of the system (crystal and gas) is dominated by lattice thermal conductivity in the crystal, and that conductance is reduced as the concentration of gas in the pores increases. This mechanism was observed from classical molecular simulations of a monatomic gas in an idealized porous crystal structure. We show that the decreased conductivity associated with increased gas concentration is due to phonon scattering in the crystal due to interactions with gas molecules. Calculations of scattering rates for two phonon modes reveal that scattering of the lowest frequency mode scales linearly with gas density. This result suggests that the probability of a phonon-gas collision is simply proportional to the number of gas molecules in the pore.

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Citations

Oct 27, 2016·Physical Chemistry Chemical Physics : PCCP·Jessica K BristowJulian D Gale
Apr 30, 2017·Chemical Science·Hasan BabaeiChristopher E Wilmer
Aug 11, 2021·Chemical Reviews·Amir H FarmahiniLev Sarkisov
Dec 20, 2017·ACS Applied Materials & Interfaces·Hasan BabaeiChristopher E Wilmer
Sep 27, 2019·ACS Applied Materials & Interfaces·Jelle WiemeVeronique Van Speybroeck
Aug 10, 2017·ACS Applied Materials & Interfaces·Boya CuiMatthew Grayson
Dec 5, 2020·ACS Applied Materials & Interfaces·Meiirbek IslamovChristopher E Wilmer
Nov 24, 2020·Journal of the American Chemical Society·Jihye ParkZhenan Bao
Apr 2, 2020·ACS Applied Materials & Interfaces·Søren S SørensenMorten M Smedskjaer

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