Influence of exchangeable cations on the diffusion of neutral diffusants in zeolites of type LTA. An MD study
| Autor: | Reinhold Haberlandt, Jörg Kärger, Karl Heinzinger, Harry Pfeifer, Siegfried Fritzsche, Max Wolfsberg |
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| Rok vydání: | 1995 |
| Předmět: |
Diffusion
Inorganic chemistry General Physics and Astronomy Nmr data Methane Condensed Matter::Materials Science chemistry.chemical_compound Molecular dynamics chemistry Physical chemistry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Polarization (electrochemistry) Zeolite Order of magnitude |
| Zdroj: | Chemical Physics Letters. 242:361-366 |
| ISSN: | 0009-2614 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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