Molecular simulations of methane adsorption in silicalite

Randall Q. Snurr, R. Larry June, Alexis T. Bell, Doros N. Theodorou

Research output: Contribution to journalArticle

56 Scopus citations

Abstract

Grand canonical ensemble Monte Carlo (GCMC) simulations of methane in the zeolite silicalite have been used to predict adsorption isotherms over a wide range of occupancies at several temperatures. The zeolite has been modeled using a detailed atomistic description, as have the methane molecules. Lennard-Jones parameters for the atomic interactions have been taken from the literature. Adsorption isotherms and heats of sorption have been predicted in good agreement with experiment. Structural features of the intracrystalline fluid have also been studied. In a complementary study, the test particle insertion method has been used to generate isotherms from molecular dynamics simulations. The results are in excellent agreement with those from GCMC.

Original languageEnglish (US)
Pages (from-to)73-92
Number of pages20
JournalMolecular Simulation
Volume8
Issue number1-2
DOIs
StatePublished - Dec 1 1991

Keywords

  • Adsorption
  • chemical potential
  • grand canonical ensemble Monte Carlo
  • methane
  • molecular dynamics
  • zeolites

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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