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

研究成果: Article査読

8 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)16192-16193
ページ数2
ジャーナルJournal of the American Chemical Society
125
52
DOI
出版ステータスPublished - 2003 12月 31

ASJC Scopus subject areas

  • 触媒
  • 化学 (全般)
  • 生化学
  • コロイド化学および表面化学

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