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

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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%.

Iaith wreiddiol	Saesneg
Tudalennau (o-i)	10285-10289
Nifer y tudalennau	5
Cyfnodolyn	Journal of Chemical Physics
Cyfrol	120
Rhif cyhoeddi	21
Dynodwyr Gwrthrych Digidol (DOIs)	https://doi.org/10.1063/1.1737368
Statws	Cyhoeddwyd - 01 Meh 2004

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10.1063/1.1737368

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@article{3f9bde45169049ab8aafc75032413176,

title = "Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite",

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%.",

author = "{Van Den Berg}, {A. W.C.} and Bromley, {Stefan T.} and E. Flikkema and J. Wojdel and Th Maschmeyer and Jansen, {J. C.}",

year = "2004",

month = jun,

day = "1",

doi = "10.1063/1.1737368",

language = "English",

volume = "120",

pages = "10285--10289",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

AU - Van Den Berg, A. W.C.

AU - Bromley, Stefan T.

AU - Flikkema, E.

AU - Wojdel, J.

AU - Maschmeyer, Th

AU - Jansen, J. C.

PY - 2004/6/1

Y1 - 2004/6/1

N2 - 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%.

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%.

UR - http://www.scopus.com/inward/record.url?scp=2942672762&partnerID=8YFLogxK

U2 - 10.1063/1.1737368

DO - 10.1063/1.1737368

M3 - Article

AN - SCOPUS:2942672762

SN - 0021-9606

VL - 120

SP - 10285

EP - 10289

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

ER -

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

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