Journal
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Volume 51, Issue 21, Pages 7373-7382Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ie300766s
Keywords
-
Categories
Ask authors/readers for more resources
Atomically detailed simulations have been widely used to assess gas storage and gas separation properties of metal organic frameworks (MOFs). We used molecular simulations to examine adsorption, diffusion, and separation of noble gas mixtures in MOFs. Adsorption isotherms and self-diffusivities of Xe/Kr and Xe/Ar mixtures at various compositions in ten representative MOFs were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations. Several properties of MOFs such as adsorption selectivity, working capacity, diffusion selectivity, permeation selectivity, and gas permeability were evaluated and compared with those of traditional nanoporous materials. Results showed that MOFs are promising candidates for Xe/Kr and Xe/Ar separations due to their high Xe selectivity and permeability.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available