Molecular dynamics of alkanes in faujasite zeolites

L. A. Clark*, G. T. Ye, A. Gupta, L. L. Hall, Randall Q Snurr

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review


Molecular dynamics simulations of C1 through C14 n-alkanes have been used to elucidate diffusion mechanisms in siliceous faujasite zeolites. Additional simulations of the bulk liquids were conducted to compare the liquid and adsorbed phases. Macroscopic quantities, such as heats of adsorption, diffusivities, and activation energies, were calculated and compare well with experimental values. In addition, the simulations provide detailed information about the mechanisms of alkane diffusion in the confined pores of faujasite.

Original languageEnglish (US)
Pages (from-to)145-150
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - Jan 1 1999
EventProceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA
Duration: Nov 30 1998Dec 3 1998

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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