Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 10, Issue 3, Pages 2400-2406Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.7b13605
Keywords
metal-organic framework; gas adsorption; transient thermal transport; transient mass transport; gas-solid interface
Funding
- American Chemical Society Petroleum Research Fund
- Swanson School of Engineering at the University of Pittsburgh
- Center for Simulation and Modeling (SAM) at the University of Pittsburgh
- NSF [DMR-1507325]
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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.
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