Monte Carlo Simulations of Ne, Ar, Kr, and Xe Encapsulated in Cs₃Na₉−A Zeolite

Abstract

The states of the inert gases that are encapsulated in Cs 3 Na 9 -A zeolite were investigated by Monte Carlo (MC) simulations. The interacting potential energy between the zeolite framework and the encapsulated atom was expressed as a function of polar coordinates. A cumulative distribution function was introduced for the sampling of the positions in the polar coordinate system during MC sampling. When the size of the encapsulated atom is large (Kr, Xe), the binding energy of the atoms decreases with oscillation as the number of the encapsulated atoms increases. Since the R-cage of the model zeolite has high symmetry, the binding energy of the encapsulated atoms that form a high-symmetry cluster is relatively larger than that of the atom in a low-symmetry cluster.

Computational investigation into the phase transitions from AlPO4-H3

“…On the other hand, computer modeling approaches have greatly enhanced researchers' ability to elucidating the formation mechanism of microporous compound, such as the nucleation, crystal growth and templating effect in hydrothermal system [11] . Generally, the atomistic forcefield methods including energy minimization technique, molecular mechanics, and molecular dynamics are quite effective for modeling zeolite structures and studying of their structures stabilities [12] . In this paper, molecular dynamics simulation approach is used to investigate the phase transitions from AlPO 4 -H 3 to AlPO 4 -C and AlPO 4 -C to AlPO 4 -D. This will help us further understanding the nature of topotactic transformation in theoretical and guiding the synthesis of novel microporous materials.…”