Modelling gas mixture adsorption in active carbons

M.B. Sweatman, N. Quirke

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We review recent progress made concerning the modelling of equilibrium gas mixture adsorption in activated carbons. Much of the discussion focuses on modern statistical mechanical methods, such as classical density functional theory and Monte-Carlo simulation, as well as the surface models employed, i.e. the surface characterisation, and we confine our attention to work that has been compared quantitatively with experiment. We will see that for less demanding scenarios, i.e. relatively simple gas mixtures adsorbed at supercritical temperatures, current methods are satisfactory. But further developments in our models and theories are probably needed to describe the adsorption of more complex adsorbates such as those involving water at room temperature.
Original languageEnglish
Pages (from-to)667-681
Number of pages14
JournalMolecular Simulation
Volume31
Issue number9
DOIs
Publication statusPublished - Aug 2005

Fingerprint

Gas Mixture
Adsorption
Gas mixtures
gas mixtures
Carbon
adsorption
carbon
activated carbon
Adsorbates
Modeling
Density Functional
Activated carbon
Density functional theory
Monte Carlo Simulation
density functional theory
Water
Scenarios
Temperature
room temperature
Model

Keywords

  • active carbon
  • adsorption
  • isotherm prediction
  • gas mixture
  • density
  • functional theory
  • Monte carlo simulation
  • surface model

Cite this

Sweatman, M.B. ; Quirke, N. / Modelling gas mixture adsorption in active carbons. In: Molecular Simulation. 2005 ; Vol. 31, No. 9. pp. 667-681.
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Modelling gas mixture adsorption in active carbons. / Sweatman, M.B.; Quirke, N.

In: Molecular Simulation, Vol. 31, No. 9, 08.2005, p. 667-681.

Research output: Contribution to journalArticle

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