Adsorption isotherm and other properties of methane in zeolite a from an intermolecular potential derived from ab initio calculations

Ghorai, Pradip Kr. ; Sluiter, Marcel ; Yashonath, Subramanian ; Kawazoe, Y. (2003) Adsorption isotherm and other properties of methane in zeolite a from an intermolecular potential derived from ab initio calculations Journal of the American Chemical Society, 125 (52). pp. 16192-16193. ISSN 0002-7863

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ja037274h

Related URL: http://dx.doi.org/10.1021/ja037274h

Abstract

A classical Lennard-Jones potential is derived from a fit to the ab initio energies obtained from an all-electron mixed-basis calculation for methane in zeolite LTA. The potential predicts the heat of adsorption, adsorption isotherm, and self-diffusivity of methane in excellent agreement with experiment. This study suggests, for the first time, that ab initio energies-in addition to experimental data -can form a good basis for derivation of accurate classical potentials between organic and inorganic elements.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:55789
Deposited On:19 Aug 2011 05:51
Last Modified:19 Aug 2011 05:51

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