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Comparison of Ethene Diffusion Characteristics in H[Al]ZSM-5 at 300 K and 400 K by Molecular Dynamics

✍ Scribed by Jtan-Fen Fan; Qi-Ying Xia; Xue-Dong Gong; He-Ming Xiao

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
475 KB
Volume
19
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

The ethene diffusion characteristics in the framework of H[Al]ZSM‐5 at 300 K and 400 K have been studied by molecular dynamics (MD) simulation. The data have been obtained for the molecular kinetic, potential and total energies, mean square displacement and self‐diffusion coefficient, interaction and beat of adsorption. The dependence of molecular diffusion on temperature has been explored.

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Influences of Brönsted Acidic Sites in H
Influences of Brönsted Acidic Sites in H[Al]ZSM-5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics
✍ Jian-Fen Fan; He-Ming Xiao; B. van De Graaf; Qiu-Xia Wang; S. L. Njo; Qi-Ying Xi 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 443 KB

## Abstract Molecular dynamics simulation has been performed for studying the polarization and electronegativity of ethene molecules near Brönsted acidic sites in H[Al] ZSM‐5. The result shows that the molecules are polarized most at the edges of intersections and least at the segments of channels.