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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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|
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