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