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Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites

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Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites

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Combariza Montañez, AF.; Sastre Navarro, GI.; Corma Canós, A. (2011). Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites. Journal of Physical Chemistry C. 115(4):875-884. doi:10.1021/jp102262n

Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/28708

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Title: Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites
Author: Combariza Montañez, Aldo F. Sastre Navarro, German Ignacio Corma Canós, Avelino
UPV Unit: Universitat Politècnica de València. Departamento de Química - Departament de Química
Issued date:
Abstract:
Molecular dynamics (MD) simulations were performed to study the microscopic motion of methane, ethane, propene, and propane adsorbed in three pure silica zeolites with windows made of 8 SiO(4) tetrahedral units: Si-LTA, ...[+]
Copyrigths: Cerrado
Source:
Journal of Physical Chemistry C. (issn: 1932-7447 )
DOI: 10.1021/jp102262n
Publisher:
American Chemical Society
Publisher version: http://pubs.acs.org/doi/abs/10.1021/jp102262n
Thanks:
Funding through Ministerio de Ciencia e Innovacion (Project MAT2007-64682) and computing time from Red Espanola de Supercomputacion are gratefully acknowledged. A.F.C. thanks the Instituto de Tecnologia Quimica UPV-CSIC ...[+]
Type: Artículo

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