Molecular dynamics study of hydrated faujasite-type zeolites

Article Abstract:

Molecular dynamics (MD) simulations of hydrated zeolite NaX (Si/Al = 1.0) and NaY (iAl = 2.0) were done at a temperature of 300 K. The calculated energy distribution functions suggest that it is possible to express the water vapor adsorption in zeolite NaX by using the Langmuir model with two adsorption sites, but in zeolite NaY, it is not Langmuir-type adsorption.

Potassium & Sodium Compounds, Sodium & Sodium Compounds, Sodium compounds

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Behavior of water in the hydrophobic zeolite silicalite at different temperatures a molecular dynamics study

Article Abstract:

The computer simulation study demonstrated a complex behavior of water absorbed in silicalite as temperature is changed. At low temperatures, it exhibits the properties of an amorphous solid with restricted but not completely frozen mobility, which could be explained as an exchange of single molecules between small clusters.

Water chemistry

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Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. I. Infrared spectra

Article Abstract:

Testing of two models based on electrooptical parameters and one model using the fixed-charge approximation is reported for the calculation of the infrared intensities of the vibrational modes deduced from molecular dynamics calculations of four siliceous zeolites, sodalite, fujasite, zeolite A. and silicalite.

Aluminum Silicate, Spectra, Aluminum silicates

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