Transient Mass and Thermal Transport during Methane Adsorption into the Metal–Organic Framework HKUST-1
Source abstract
Abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · Machine Learning in Materials Science · Phase Equilibria and Thermodynamics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemical & Petroleum Engineering, University of Pittsburgh, 3700 O’Hara Street, Pittsburgh, Pennsylvania 15261, United States
Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, Pennsylvania 15213, United States
Funding
American Chemical Society Petroleum Research Fund · Division of Materials Research · Swanson School of Engineering and the Center for Simulation and Modeling, University of Pittsburgh
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