(139c) Molecular Modeling Study of Adsorption and Diffusion of Mixed Gases in Cubtc Metal Organic Framework

We use atomically detailed simulations and continuum theory to study the adsorption and diffusion of mixed gases in the metal organic framework known as CuBTC. We have computed pure fluid and mixture isotherms for CH4, CO2, and H2 in CuBTC from grand canonical Monte Carlo simulations. We compare our mixture isotherms with predictions from the ideal adsorbed solution theory. We have used equilibrium molecular dynamics to compute self and transport diffusivities for the pure fluids. We have predicted the mixed gas diffusion coefficients from SSK theory. We have compared the SSK theory predictions with mixed gas diffusivities computed from equilibrium molecular dynamics. We assess the accuracy of the SSK theory and discuss prediction of macroscopic permeance and selectivity based on predictions from simulations and SSK theory.