Influence of extra-framework cations on the adsorption properties of X-Faujasite systems: Microcalorimetry and molecular simulations

Article Abstract:

The study obtained isotherms and differential enthalpies of adsorption for nitrogen at ambient temperature on monovalent (Li+, Na+, K+) and divalent (Ca2+, Ba2+, Sr2+, Mn2+) substituted X-faujasite systems by mirocalorimetry measurements. The experimental data are compared with those obtained by combining grand canonical Monte Carlo simulations and newly derived force fields for describing the interactions between the extra-framework cations and the adsorbated obtained from a simple model based only on the intrinsic properties of the cations.

Science & research, Research, Usage, Monte Carlo method, Monte Carlo methods

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Alkali metal bonding energy and activation energy for dc conductivity in porous and glassy solid oxides

Article Abstract:

A model for the alkali metal bonding energy in some solid oxides based on a simplified approach of the electronegativity equalization method is proposed. It is shown that, when it is applicable, it yields relevant information about both the nature of the alkali metal bond and the microscopic mechanism involved in the dc conductivity.

Oxides, Alkali metals, Atomic properties, Electronegativity

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Molecular dynamics simulation of the cation motion upon adsorption of C[O.sub.2] in Faujasite zeolite systems

Article Abstract:

Molecular dynamics (MD) simulations are carried out in NaX and NaY Faujasite systems to understand the cation rearrangement during the C[O.sub.2] adsorption process. The cation mechanisms in both NaX and NaY systems and their dependence of the adsorbate loading are described.

Adsorption

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