GRAND-CANONICAL MONTE-CARLO SIMULATION OF THE ADSORPTION OF CO2 ON SILICALITE AND NAZSM-5

Authors
HIROTANI A MIZUKAMI K MIURA R TAKABA H MIYA T FAHMI A STIRLING A KUBO M MIYAMOTO A
Citation
A. Hirotani et al., GRAND-CANONICAL MONTE-CARLO SIMULATION OF THE ADSORPTION OF CO2 ON SILICALITE AND NAZSM-5, Applied surface science, 120(1-2), 1997, pp. 81-84
Citations number
13
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical","Materials Science, Coatings & Films
Journal title
Applied surface science → ACNP
ISSN journal
01694332
Volume
120
Issue
1-2
Year of publication
1997
Pages
81 - 84
Database
ISI
SICI code
0169-4332(1997)120:1-2<81:GMSOTA>2.0.ZU;2-W
Abstract
The adsorption of carbon dioxide in silicalite and NaZSM-5 zeolite has been studied using new Monte Carlo software. In this program, sodium cations and framework are movable during the simulation. The calculate d adsorption isotherms are in good agreement with the experimental res ults. The energy distribution of carbon dioxide over silicalite and Na ZSM-5 shows that the increase of the adsorption energy for NaZSM-5 is mainly due the electric field generated by sodium cations. (C) 1997 El sevier Science B.V.