title: Adsorption isotherm and other properties of methane in zeolite A from an intermolecular potential derived from ab initio calculations.
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.
authors.affiliation: Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India.
authors.forename: Pradip Kr
authors.initials: PK
authors.lastname: Ghorai
authors.forename: Marcel
authors.initials: M
authors.lastname: Sluiter
authors.forename: Subramanian
authors.initials: S
authors.lastname: Yashonath
authors.forename: Y
authors.initials: Y
authors.lastname: Kawazoe