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

Pradip Kr Ghorai, Marcel Sluiter, Subramanian Yashonath, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

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 energiesin addition to experimental datacan form a good basis for derivation of accurate classical potentials between organic and inorganic elements.

Original languageEnglish
Pages (from-to)16192-16193
Number of pages2
JournalJournal of the American Chemical Society
Volume125
Issue number52
DOIs
Publication statusPublished - 2003 Dec 31

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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