Adsorption and Diffusion of CH₄, N₂, and Their Mixture in MIL-101(Cr): A Molecular Simulation Study.

ABSTRACT: A comprehensive quantitative grasp of methane (CH₄), nitrogen (N₂), and their mixture's adsorption and diffusion in MIL-101(Cr) is crucial for wide and important applications, e.g., natural gas upgrading and coal-mine methane capturing. Previous studies often overlook the impact of gas molecular configuration and MIL-101 topology structure on adsorption, lacking quantitative assessment of primary and secondary adsorption sites. Additionally, understanding gas mixture adsorption mechanisms remains a research gap. To bridge this gap and to provide new knowledge, we utilized Monte Carlo and molecular dynamics simulations for computing essential MIL-101 properties, encompassing adsorption isotherms, density profiles, self-diffusion coefficients, radial distribution functi

SUBMITTER: Shao Y 

PROVIDER: S-EPMC11647892 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature