Monte Carlo simulation of n -alkane adsorption isotherms in carbon slit pores

Benjamin L. Severson, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticle

56 Scopus citations

Abstract

The single component adsorption of alkanes in carbon slit pores was studied using configurational-biased grand canonical Monte Carlo simulations. Wide ranges of temperature, pressure, alkane chain length, and slit height were studied to evaluate their effects on adsorption. Adsorption isotherms and density and orientation profiles were calculated. The behavior of long alkanes at high temperatures was found to be similar to short alkanes at lower temperatures. This suggests that the isotherms may be related through the Polanyi potential theory.

Original languageEnglish (US)
Article number134708
JournalJournal of Chemical Physics
Volume126
Issue number13
DOIs
StatePublished - Apr 13 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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