American Chemical Society
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Transient Mass and Thermal Transport during Methane Adsorption into the Metal–Organic Framework HKUST‑1

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journal contribution
posted on 2017-12-19, 00:00 authored by Hasan Babaei, Alan J. H. McGaughey, Christopher E. Wilmer
Methane adsorption into the metal–organic framework (MOF) HKUST-1 and the resulting heat generation and dissipation are investigated using molecular dynamics simulations. Transient simulations reveal that thermal transport in the MOF occurs two orders of magnitude faster than gas diffusion. A large thermal resistance at the MOF–gas interface (equivalent to 127 nm of bulk HKUST-1), however, prevents fast release of the generated heat. The mass transport resistance at the MOF–gas interface is equivalent to 1 nm of bulk HKUST-1 and does not present a bottleneck in the adsorption process. These results provide important insights into the application of MOFs for gas storage applications.