Understanding CO₂/CH₄ Separation in Pristine and Defective 2D MOF CuBDC Nanosheets via Nonequilibrium Molecular Dynamics.

ABSTRACT: The separation of CO₂/CH₄ gas mixtures is a key challenge for the energy sector and is essential for the efficient upgrading of natural gas and biogas. A new emerging field, that of metal-organic framework nanosheets (MONs), has shown the potential to outperform conventional separation methods and bulk metal-organic frameworks (MOFs). In this work, we model the CO₂/CH₄ separation in both defect-free and defective 2D CuBDC nanosheets and compare their performance with the bulk CuBDC MOF and experimental data. We report the results of external force nonequilibrium molecular dynamics (EF-NEMD) for pure components and binary mixtures. The EF-NEMD simulations reveal a pore blocking separation mechanism, in which the CO₂ molecules occupy ads

SUBMITTER: Kallo MT 

PROVIDER: S-EPMC7685532 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature