Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite

The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61...

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Main Author: Xiaoming Du
Format: Article
Language:English
Published: Hindawi Limited 2013-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2013/545367
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spelling doaj-3156fb8e11064aa389f9679b4a53c07c2020-11-24T22:00:49ZengHindawi LimitedJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/545367545367Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type ZeoliteXiaoming Du0School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, ChinaThe self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61 × 10−9 m2·s−1 to 3.66 × 10−8 m2·s−1 which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS) and pulse field gradients nuclear magnetic resonance (PFG NMR) measurements. The self-diffusion coefficients decrease with increasing pressure due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increase with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent.http://dx.doi.org/10.1155/2013/545367
collection DOAJ
language English
format Article
sources DOAJ
author Xiaoming Du
spellingShingle Xiaoming Du
Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite
Journal of Chemistry
author_facet Xiaoming Du
author_sort Xiaoming Du
title Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite
title_short Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite
title_full Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite
title_fullStr Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite
title_full_unstemmed Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite
title_sort molecular-dynamics simulation of self-diffusion of molecular hydrogen in x-type zeolite
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2013-01-01
description The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61 × 10−9 m2·s−1 to 3.66 × 10−8 m2·s−1 which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS) and pulse field gradients nuclear magnetic resonance (PFG NMR) measurements. The self-diffusion coefficients decrease with increasing pressure due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increase with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent.
url http://dx.doi.org/10.1155/2013/545367
work_keys_str_mv AT xiaomingdu moleculardynamicssimulationofselfdiffusionofmolecularhydrogeninxtypezeolite
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