(614g) Adsorption and Transport in Multiscale Porous Media
In this talk, I will present a multiscale model of adsorption and transport in hierarchical materials obtained by adding mesopores (~ few nm) and macropores (> 10 nm) to existing microporous crystals . I will first show how adsorption, permeance, and transport in such media can be described without having to rely on macroscopic concepts such as hydrodynamics [2,3]. Using fundamental parameters and coefficients available to simple experiments, we will see how transport coefficients can be rigorously obtained from simple models in the framework of Statistical Mechanics. Then, I will present a multiscale model of adsorption and transport in hierarchical materials . This approach consists of upscaling accurate molecular simulations in a lattice model. Thanks to the use of atom-scale simulations, which capture the different adsorption and transport regimes upon varying the temperature, pore size, pressure, etc. this bottom-up model does not rely on hydrodynamics and, hence, does not require assuming a given adsorption or flow type. I will also discuss NMR experimental results on transport in hierarchical zeolites .
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