Modelling gas adsorption in slit-pores using Monte Carlo simulation

M.B. Sweatman, N. Quirke

Research output: Contribution to journalArticlepeer-review

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 pages27
JournalMolecular simulation
Volume27
Issue number5-6
DOIs
Publication statusPublished - 2001

Keywords

  • materials characterisation
  • Engineering (General). Civil engineering (General)
  • Chemistry
  • adsorption isotherms
  • chemical engineering
  • monte carlo simulation
  • graphitic slit pores
  • gibbs ensemble
  • grand canonical ensemble

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