Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon

George P. Lithoxoos, Loukas D. Peristeras, Georgios C. Boulougouris, Ioannis Economou

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

In this study, the adsorption capacity of pure and activated carbon with regard to carbon monoxide (CO), carbon dioxide (CO 2) and methane (CH 4) gases at 298K and pressure from 0.01 up to 2.0MPa has been investigated computationally. Computational work refers to Monte Carlo (MC) simulation of each adsorbed gas on a graphite model with varying density of activation sites. The Grand Canonical Monte Carlo (GCMC) simulation technique was employed to obtain the uptake of each adsorbed gas by considering a graphite model of parallel sheets activated by carboxyl and hydroxyl groups, as observed experimentally. The simulation adsorption data for these gases within the examined carbon pore material are presented and discussed in terms of the adsorbate fluid molecular characteristics and corresponding interactions between adsorbate species and adsorbent material. We found that the simulated adsorption uptake of the examined graphite model under these conditions with regard to the aforementioned fluids increases in the order CO<CH 4<CO 2.

Original languageEnglish
Pages (from-to)1153-1160
Number of pages8
JournalMolecular Physics
Volume110
Issue number11-12
DOIs
Publication statusPublished - 10 Jun 2012
Externally publishedYes

Fingerprint

Methane
activated carbon
Carbon Monoxide
Carbon Dioxide
Activated carbon
carbon monoxide
Adsorption
Graphite
carbon dioxide
Carbon
methane
Gases
adsorption
graphite
Adsorbates
gases
simulation
methylidyne
Fluids
carbon

Keywords

  • activated carbon
  • adsorption
  • carbon dioxide
  • carbon monoxide
  • Grand Canonical Monte Carlo (GCMC)

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon. / Lithoxoos, George P.; Peristeras, Loukas D.; Boulougouris, Georgios C.; Economou, Ioannis.

In: Molecular Physics, Vol. 110, No. 11-12, 10.06.2012, p. 1153-1160.

Research output: Contribution to journalArticle

Lithoxoos, George P. ; Peristeras, Loukas D. ; Boulougouris, Georgios C. ; Economou, Ioannis. / Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon. In: Molecular Physics. 2012 ; Vol. 110, No. 11-12. pp. 1153-1160.
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