### Abstract

Language | English |
---|---|

Pages | 10443-10454 |

Number of pages | 11 |

Journal | Langmuir |

Volume | 18 |

Issue number | 26 |

DOIs | |

Publication status | Published - Dec 2002 |

### Fingerprint

### Keywords

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

### Cite this

*Langmuir*,

*18*(26), 10443-10454. https://doi.org/10.1021/la0200358

}

*Langmuir*, vol. 18, no. 26, pp. 10443-10454. https://doi.org/10.1021/la0200358

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

Research output: Contribution to journal › Article

TY - JOUR

T1 - Predicting the adsorption of gas mixtures: adsorbed solution theory versus classical density functional theory

AU - Sweatman, M.B.

AU - Quirke, N.

PY - 2002/12

Y1 - 2002/12

N2 - 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.

AB - 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.

KW - adsorption

KW - gas

KW - adsorbed solution theory

KW - classical density functional theory

KW - denisty

KW - chemical engineering

KW - chemistry

UR - http://dx.doi.org/10.1021/la0200358

U2 - 10.1021/la0200358

DO - 10.1021/la0200358

M3 - Article

VL - 18

SP - 10443

EP - 10454

JO - Langmuir

T2 - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 26

ER -