Molecular Dynamics Simulations of Gas Diffusion in Metal -- Organic Frameworks: Argon in CuBTC

摘要: The class of coordination polymers known as metal−organic frameworks (MOFs) has three-dimensional porous structures that are considered a promising alternative to zeolites and other nanoporous materials for catalysis, gas adsorption, separation applications. In this paper, we present the first study diffusion inside an MOF compare observed behaviors in zeolites. Using grand canonical Monte Carlo equilibrium molecular dynamics, calculate adsorption isotherm self-, corrected, transport diffusivities argon CuBTC framework. Our results indicate Ar is very similar silica magnitude, concentration, temperature dependence. This conclusion appears apply broad range structures.