Gas adsorption on zeolite

The adsorption isotherm of CO₂ molecules in NaY zeolite was calculated using J-OCTA’s solubility module. Changes in adsorption amount with pressure were evaluated from molecular density and excess free energy in the zeolite, and temperature dependence was also analyzed. Comparisons with experimental values suggest applications in understanding adsorption behavior and designing materials.

Use Cases Highlights

Calculation of CO₂ adsorption isotherms in NaY zeolite
Detailed analysis at the molecular level
Trend agreement with experimental results

Calculation of CO₂ adsorption isotherms in NaY zeolite

The structure of NaY zeolite and the diffusion region of CO₂ molecules are shown. The zeolite has a framework in which some Si atoms are replaced by Al, with Na ions incorporated to maintain charge neutrality. CO₂ molecules move within specific regions of the zeolite.

Model used in the calculation (NaY zeolite and CO₂ diffusion region)

Calculation of CO₂ adsorption isotherms for NaY zeolite

The calculated adsorption isotherm of CO₂ molecules in NaY zeolite is shown. Adsorption amount increases with increasing pressure and decreases at higher temperatures.

Calculated adsorption isotherm (left) and experimental results (right)

Reference

[1] A. Garcia-Sànchez et al., “Transferable Force Field for Carbon Dioxide Adsorption in Zeolites,” J. Phys. Chem. C, vol. 113, no. 20, pp. 8814-8820, May 2009.

Details of analysis