Study on hexane adsorption in zeolite ITQ-29 by molecular simulation

• Tipo: Artigo em Revista Científica Internacional
• Data: 2008

Autores

Miguel A. Granato (Autor) Outra; Vlugt, TJH (Autor) Outra; Alírio Rodrigues (Autor) FEUP

Revista

Título: ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Vol. 14 Nº 6

Páginas: 763-770

ISSN: 0929-5607

Editora: Springer

Indexação

ISI Proceedings

ISI Web of Knowledge - 3 Citações

Scopus - 4 Citações

COMPENDEX

INSPEC

Classificação Científica

FOS: Ciências da engenharia e tecnologias

CORDIS: Ciências Tecnológicas > Engenharia > Engenharia química

Outras Informações

ID Authenticus: P-003-TA3

DOI: 10.1007/s10450-008-9140-y

Abstract (EN): Adsorption isotherms and isosteric heat of adsorption of n-hexane in zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo (CBMC) technique in the grand-canonical (mu VT) ensemble and compared with experimental results published by Gribov et al. and obtained by IR spectroscopy where the fractional loadings of n-hexane in ITQ-29 are presented in units from integral intensities of the absorption bands [u.a.]. In this work we present the simulation loadings of n-hexane in ITQ-29 converted to fractional coverages and compared to the experimental results. The simulations were performed using a united atom force field. In addition, we calculated equilibrium adsorption isotherms of ethane and propane in ITQ-29 in excellent agreement with published experiments. This force field successfully reproduces adsorption properties of linear alkanes in cation-free LTA zeolite and is suitable for fast and accurate adsorption data predictions.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 8