Molecular Dynamics Study of Hydrogen on Alkali-Earth Metal Cations Exchanged X Zeolites
The self-diffusion of hydrogen in Ca2+-, Mg2+- and Ba2+-exchanged X zeolites (Mg46X, Ca46X, and Ba46X) has been studied by molecular dynamics (MD) simulations for various temperatures and loadings. The results indicate that in the temperature range of 77–298 K and the loading range of 1–80 molecules...
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| Format: | Article |
| Language: | English |
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Hindawi Limited
2014-01-01
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| Series: | International Journal of Chemical Engineering |
| Online Access: | http://dx.doi.org/10.1155/2014/701057 |