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Adsorption Isotherm and Other Properties of Methane in Zeolite A from an Intermolecular Potential Derived from ab Initio Calculations

Ghorai, Pradip Kr and Sluiter, Marcel and Yashonath, Subramanian and Kawazoe, Y (2003) Adsorption Isotherm and Other Properties of Methane in Zeolite A from an Intermolecular Potential Derived from ab Initio Calculations. In: Journal of the American Chemical Society, 125 (52). pp. 16192-16193.

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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: Journal Article
Additional Information: The Copyright belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 19 Apr 2006
Last Modified: 19 Sep 2010 04:25
URI: http://eprints.iisc.ernet.in/id/eprint/6336

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