Non-equilibrium molecular dynamics simulation study of the behavior of hydrocarbon-isomers in silicalite

S. Furukawa*, C. McCabe, T. Nitta, P. T. Cummings

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


Molecular dynamics simulations have been carried out in order to investigate the adsorption and permeation phenomena of butane isomers through ZSM-5 membranes. Using the μVT ensemble configurational-bias Monte Carlo technique, we are able to determine the preferred locations of the butane isomers in the ZSM-5 channels. In permeation simulations, using the μVT ensemble non-equilibrium molecular dynamics method, the permeate fluxes of the butane isomers are obtained. We find that the permeabilities of the n-butane calculated from the permeate fluxes increase with increasing temperature. The density of n-butane in the ZSM-5 decreases in the permeation direction with a similar pressure-density relationship to that measured by the equilibrium adsorption isotherm of the n-butane.

Original languageEnglish
Pages (from-to)309-317
Number of pages9
JournalFluid Phase Equilibria
Publication statusPublished - 30 Mar 2002


  • Butane isomers
  • Configurational-bias Monte Carlo
  • Inorganic membrane
  • Non-equilibrium molecular dynamics
  • Silicalite

ASJC Scopus subject areas

  • General Chemical Engineering
  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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