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MD — Simulation of Diffusion of Methane in Zeolites of Type LTA

✍ Scribed by Siegfried Fritzsche; Martin Gaub; Reinhold Haberlandt; Gerd Hofmann

Book ID
106240871
Publisher
Springer-Verlag
Year
1996
Tongue
English
Weight
138 KB
Volume
2
Category
Article
ISSN
1610-2940

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📜 SIMILAR VOLUMES

Influence of exchangeable cations on the
Influence of exchangeable cations on the diffusion of neutral diffusants in zeolites of type LTA. An MD study
✍ S Fritzsche; R Haberlandt; J Kärger; H Pfeifer; K Heinzinger; M Wolfsberg 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 378 KB

Diffusion of methane in LTA type zeolites has been calculated from molecular dynamics simulations. Taking into account the polarization interaction of the exchangeable cations in the zeolite NaCaA with the methane molecules, the self-diffusion coefficients in NaCaA decrease by one order of magnitude