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HomeMaterials Science ForumMaterials Science Forum Vols. 704-705Molecular-Dynamics Studies of the Diffusion of H2...

Molecular-Dynamics Studies of the Diffusion of H₂ in All-Silica ZSM-5

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Abstract:

Molecular dynamics (MD) techniques were employed to simulate the diffusion properties of molecular hydrogen on all-silica ZSM-5 zeolite. The results indicated that in the temperature range of 77-293K and the pressure range of 14-3360 kPa, the diffusion coefficients are found to range from 1.2×10^-9 m²/s to 3.8×10^-7 m²/s, and increase with increasing temperature, and decrease with increasing pressure. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent. The diffusion of the molecular hydrogen in all-silica ZSM-5 zeolite channels is anisotropic duo to the increase of the temperature. The diffusion coefficients in straight channels are higher than that in zigzag channels. The difference results from the structural difference of the two channels and the different loadings of hydrogen. Keywords: Hydrogen; Zeolite; Diffusion; Molecular-dynamics simulation

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Physical and Numerical Simulation of Material Processing VI

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Materials Science Forum (Volumes 704-705)

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401-406

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.704-705.401

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Online since:

December 2011

Authors:

Xiao Ming Du, Yao Huang, Er Dong Wu

Keywords:

Diffusion, Hydrogen, Molecular Dynamics (MD) Simulation, Zeolite

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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