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

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41 Citations (SciVal)

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 languageEnglish
Pages (from-to)10285-10289
Number of pages5
JournalJournal of Chemical Physics
Volume120
Issue number21
DOIs
Publication statusPublished - 01 Jun 2004

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