Please use this identifier to cite or link to this item: http://hdl.handle.net/10216/95631
Author(s): Miguel A. Granato
Miguel Jorge
Thijs J.H. Vlugt
Alírio E. Rodrigues
Title: Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics
Issue Date: 2010
Abstract: This paper presents single component diffusion data of propane, propylene and isobutane in zeolite 13X obtained by molecular dynamics (MD) simulations, especially its dependence on temperature and concentration. Our results are critically compared to experiments and previous simulation data, when available. One novelty of this work is that the diffusion coefficients are computed taking the framework cations of zeolite 13X into consideration. Furthermore, to our knowledge, we present the first simulation results for propylene diffusion in faujasite frameworks. From the mean squared displacements, self-diffusion coefficients of 7.5×109, 9.1×109, and 9.6×1010 m2 s1 for 2 molecules/unit cell were calculated for propane, propylene, and isobutane at 373 K, respectively. The simulations show that the diffusivity decreases with increasing loadings for all adsorbates studied. Finally, transport diffusivities were estimated from the self-diffusion coefficient and the equilibrium adsorption isotherms by using the Darken equation.
Subject: Engenharia química, Engenharia química
Chemical engineering, Chemical engineering
URI: http://hdl.handle.net/10216/95631
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FEUP - Artigo em Revista Científica Internacional

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