A molecular dynamics study of xenon sorbed in sodium Y zeolite. 1. Temperature and concentration dependence

Santikary, Prakriteswar ; Yashonath, Subramanian ; Ananthakrishna, G. (1992) A molecular dynamics study of xenon sorbed in sodium Y zeolite. 1. Temperature and concentration dependence Journal of Physical Chemistry, 96 (25). pp. 10469-10477. ISSN 0022-3654

Full text not available from this repository.

Official URL: http://pubs.acs.org/doi/abs/10.1021/j100204a065

Related URL: http://dx.doi.org/10.1021/j100204a065

Abstract

The sorption properties of xenon sorbed in sodium Y zeolite as a function of absorbate concentration and temperature have been obtained from molecular dynamics simulations. The properties reported include the various site-site and center of cage-center of mass radial distribution functions, distribution of guest-host energy, guest-guest pair and bonding energy, self-diffusion coefficients, the power spectra, and the distribution of site residence times. The location of the physical adsorption site for xenon is the same as for methane.The guest-host energy distribution function for xenon differs significantly from the bimodal function observed for methane. It is shown that the mean square displacement shows a crossover from ballistic to diffusive behaviour and the activation energy for diffusion is 4.1 kJ/mol. We suggest that the $15-cmˆ{−l}$ frequency mode seen in the power spectra of the autocorrelation function corresponds to the Xe-Xe dimers. The nonavailability of sorption sites at higher adsorbate concentrations is reflected in the guest-host distribution function, center of cage-center of mass radial distribution function, power spectra, and other properties.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:55839
Deposited On:19 Aug 2011 05:40
Last Modified:03 Jul 2012 08:54

Repository Staff Only: item control page