Predicting the adsorption of gas mixtures: adsorbed solution theory versus classical density functional theory

M.B. Sweatman, N. Quirke

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Accurate prediction of the adsorption properties of fluid mixtures in equilibrium with surfaces and/or nanoporous structures is of considerable scientific and practical importance. Often, while the pure fluid adsorption isotherms are known for each component, those for the mixture are not. Using data from Monte Carlo simulations of model mixtures (including hydrogen and carbon dioxide) adsorbed in graphitic slit pores, for a range of pressures to 1000 bar, we compare theories for mixed adsorption which require pure fluid isotherm data as input. In particular, we develop and evaluate methods based on adsorbed solution theory (AST) and classical density functional theory (DFT). We find that a novel approximate DFT-based model is generally more accurate than AST methods in predicting the adsorption isotherms of mixtures of simple gases.
LanguageEnglish
Pages10443-10454
Number of pages11
JournalLangmuir
Volume18
Issue number26
DOIs
Publication statusPublished - Dec 2002

Fingerprint

Gas mixtures
Density functional theory
gas mixtures
density functional theory
Adsorption
isotherms
adsorption
Adsorption isotherms
Fluids
fluids
dioxides
Carbon Dioxide
slits
Isotherms
carbon dioxide
Hydrogen
Carbon dioxide
Gases
porosity
hydrogen

Keywords

  • adsorption
  • gas
  • adsorbed solution theory
  • classical density functional theory
  • denisty
  • chemical engineering
  • chemistry

Cite this

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Predicting the adsorption of gas mixtures: adsorbed solution theory versus classical density functional theory. / Sweatman, M.B.; Quirke, N.

In: Langmuir, Vol. 18, No. 26, 12.2002, p. 10443-10454.

Research output: Contribution to journalArticle

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