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Listar por palabra clave "MOLECULAR-DYNAMICS SIMULATION"

Mostrando ítems 1-2 de 2

Diffusion of Trimethylbenzenes and Xylenes in Zeolites with 12-and 10-Ring Channels as Catalyst for Toluene-Trimethylbenzene Transalkylation

Toda-Calderón, Jordi; Corma Canós, Avelino; Sastre Navarro, German Ignacio (American Chemical Society, 2016-08-04)

A molecular dynamics study of the diffusion of trimethylbenzene (TMB) and xylene molecules involved in toluene and TMB transalkylation reaction has been performed over 6 different pure-silica zeolites, containing 10- and ...
Water-Hydrophobic Zeolite Systems

Bushuev, Yuriy; Sastre Navarro, German Ignacio; de Julian-Ortiz, J.V.; Galvez, J. (American Chemical Society, 2012-11-29)

Water intrusion-extrusion in hydrophobic microporous AFI, IFR, MTW and TON pure silica zeolites (zeosils) has been investigated through molecular dynamics (MD) simulations. It was found that intruded water volumes correlate ...

Mostrando ítems 1-2 de 2