Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

A. W.C. Van Den Berg; Stefan T. Bromley; E. Flikkema; J. Wojdel; Th Maschmeyer; J. C. Jansen

doi:10.1063/1.1737368

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

A. W.C. Van Den Berg, Stefan T. Bromley, E. Flikkema, J. Wojdel, Th Maschmeyer, J. C. Jansen

Department of Physics

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43 Citations (Scopus)

Abstract

Atomistic molecular dynamics simulations were carried out to calculate the transition state theory (TST) diffusion rate of hydrogen in all silica sodalite. It was shown that the exponential factor in the Arrhenius equation does not significantly depend on temperature, allowing for linear extrapolation. The energy barrier for hopping was calculated and found out to be 32.9 kJ/mol. It was also shown that the errors in the calculated diffusion coefficient at temperatures between 700 and 1200 K always lied below 10%.

Original language	English
Pages (from-to)	10285-10289
Number of pages	5
Journal	Journal of Chemical Physics
Volume	120
Issue number	21
DOIs	https://doi.org/10.1063/1.1737368
Publication status	Published - 01 Jun 2004

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abstract = "Atomistic molecular dynamics simulations were carried out to calculate the transition state theory (TST) diffusion rate of hydrogen in all silica sodalite. It was shown that the exponential factor in the Arrhenius equation does not significantly depend on temperature, allowing for linear extrapolation. The energy barrier for hopping was calculated and found out to be 32.9 kJ/mol. It was also shown that the errors in the calculated diffusion coefficient at temperatures between 700 and 1200 K always lied below 10%.",

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AU - Maschmeyer, Th

AU - Jansen, J. C.

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AB - Atomistic molecular dynamics simulations were carried out to calculate the transition state theory (TST) diffusion rate of hydrogen in all silica sodalite. It was shown that the exponential factor in the Arrhenius equation does not significantly depend on temperature, allowing for linear extrapolation. The energy barrier for hopping was calculated and found out to be 32.9 kJ/mol. It was also shown that the errors in the calculated diffusion coefficient at temperatures between 700 and 1200 K always lied below 10%.

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Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

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