Computational study of p-xylene/m-xylene mixtures adsorbed in NaY zeolite

Article Abstract:

A study was conducted to analyze the features of p-xylene and my-xylene adsorbed in sodium Y faujasite using grand canonical Monte Carlo simulation. The adsorption isotherms of complex molecules were calculated based on the biased particle insertions and deletions. A unit cell of zeolite was utilized to establish the simulation box and periodic boundary conditions. Results indicated a novel adsorption site in the supercage of the zeolite found in front of the sodium cations.

Sodium, Sodium (Chemical element), Cations, Xylene, Xylenes

---

Energetics and structures of fluoro- and chlorofluorocarbons in zeolites: force field development and Monte Carlo simulations

Article Abstract:

A study was conducted to analyze the energetics and structures of fluoro- and chlorofluorocarbons in zeolites. The major features of fluorocarbon adsorption were rationalized based on the respective components of the total adsorption energies and the analysis of host-guest pair functions. Results indicated very good agreement between experiment and simulation for the selection of fluoro-, fluorochloro-, and hydrofluorocarbon/zeolite systems.

---

Monte Carlo simulation of sorption equilibria for nitrogen and oxygen on LiLSX zeolite

Article Abstract:

LiLSX zeolite structures were examined using Monte Carlo simulation of sorption of nitrogen and oxygen.

Similar abstracts:

• Abstracts: The crystalline structures of carboxylic acid monolayers adsorbed on graphite
• Abstracts: Conformational selectivity of peptides for single-walled carbon nanotubes. pH-dependent stability of decalysine alpha-helix studied by explicit-solvent molecular dynamics simulations at constant pH
• Abstracts: Cycloaddition chemistry on silicon(OO1) surfaces: the adsorption of azo-tert-butane. Voltage-dependent STM images of covalently bound molecules on Si(100)
• Abstracts: The co-adsorption of UPD copper and irreversibly adsorbed bismuth on Pt(111) and Pt(100) electrodes. Effects of electrolyte identity and the presence of anions on the redox behavior of irreversibly adsorbed bismuth on Pt(111)
• Abstracts: Investigation of the benzene molecule adsorbed on faujasite zeolite using double quantum filtered NMR spectral analysis

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.