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Influence of exchangeable cations on the diffusion of neutral diffusants in zeolites of type LTA. An MD study

✍ Scribed by S Fritzsche; R Haberlandt; J Kärger; H Pfeifer; K Heinzinger; M Wolfsberg

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
378 KB
Volume
242
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 in comparison with its cation-free analogue ZK4. The order of magnitude of the calculated values is in agreement with NMR data.

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