Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

Miguel A. Granato (Autor) FEUP; Miguel Jorge (Autor) FEUP; Thijs J.H. Vlugt (Autor) FEUP; Alírio E. Rodrigues (Autor) FEUP

Revista

Título: Chemical Engineering Science

Vol. 65 Nº 9

Páginas: 2656-2663

ISSN: 0009-2509

Editora: Elsevier

Indexação

ISI Web of Knowledge - 17 Citações

ISI Web of Science

Scopus - 17 Citações

INSPEC

COMPENDEX

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia química

CORDIS: Ciências Tecnológicas > Engenharia > Engenharia química

Outras Informações

ID Authenticus: P-003-6WP

DOI: 10.1016/j.ces.2009.12.044

Abstract (EN): 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 7.5×10¿9, 9.1×10¿9, and 9.6×10¿10 m2 s¿1 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 8