Modelling gas adsorption in slit-pores using Monte Carlo simulation

M.B. Sweatman, N. Quirke

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

We discuss the use of Monte Carlo simulation to model the equilibrium adsorption of gases in slit pores. Databases of adsorption isotherms have been calculated for nitrogen, carbon-monoxide, methane and carbon-dioxide for a range of pressures, pore widths and temperatures. We discuss the implications of these results for materials characterisation procedures based on gas adsorption data.
Original languageEnglish
Pages (from-to)295-321
Number of pages26
JournalMolecular Simulation
Volume27
Issue number5-6
DOIs
Publication statusPublished - 2001

Keywords

  • monte carlo simulation
  • gibbs ensemble
  • grand canonical ensemble
  • graphitic slit pores
  • adsorption isotherms
  • materials characterisation
  • chemical engineering

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