Modelling gas adsorption in slit-pores using Monte Carlo simulation

M.B. Sweatman, N. Quirke

Research output: Contribution to journalArticle

30 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.
LanguageEnglish
Pages295-321
Number of pages26
JournalMolecular Simulation
Volume27
Issue number5-6
DOIs
Publication statusPublished - 2001

Fingerprint

Gas adsorption
Pore pressure
Methane
Carbon Monoxide
Adsorption isotherms
Adsorption
Carbon Dioxide
Carbon monoxide
slits
Carbon dioxide
Nitrogen
Monte Carlo Simulation
Gases
porosity
adsorption
Modeling
gases
Material Characterization
simulation
Temperature

Keywords

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

Cite this

Sweatman, M.B. ; Quirke, N. / Modelling gas adsorption in slit-pores using Monte Carlo simulation. In: Molecular Simulation. 2001 ; Vol. 27, No. 5-6. pp. 295-321.
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Modelling gas adsorption in slit-pores using Monte Carlo simulation. / Sweatman, M.B.; Quirke, N.

In: Molecular Simulation, Vol. 27, No. 5-6, 2001, p. 295-321.

Research output: Contribution to journalArticle

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AU - Quirke, N.

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KW - gibbs ensemble

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KW - graphitic slit pores

KW - adsorption isotherms

KW - materials characterisation

KW - chemical engineering

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