Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory

Alejandro Martinez; Martin Castro; Clare McCabe; Alejandro Gil-Villegas

doi:10.1063/1.2483505

Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory

Alejandro Martinez, Martin Castro, Clare McCabe, Alejandro Gil-Villegas^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

57 Citations (Scopus)

Abstract

A molecular thermodynamics approach is developed in order to describe the adsorption of fluids on solid surfaces. The new theory is based on the statistical associating fluid theory for potentials of variable range [A. Gil-Villegas, J. Chem. Phys. 106, 4168 (1997)] and uses a quasi-two-dimensional approximation to describe the properties of adsorbed fluids. The theory is tested against Gibbs ensemble Monte Carlo simulations and excellent agreement with the theoretical predictions is achieved. Additionally the authors use the new approach to describe the adsorption isotherms for nitrogen and methane on dry activated carbon.

Original language	English
Article number	074707
Journal	The Journal of Chemical Physics
Volume	126
Issue number	7
DOIs	https://doi.org/10.1063/1.2483505
Publication status	Published - 21 Feb 2007

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.2483505

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title = "Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory",

abstract = "A molecular thermodynamics approach is developed in order to describe the adsorption of fluids on solid surfaces. The new theory is based on the statistical associating fluid theory for potentials of variable range [A. Gil-Villegas, J. Chem. Phys. 106, 4168 (1997)] and uses a quasi-two-dimensional approximation to describe the properties of adsorbed fluids. The theory is tested against Gibbs ensemble Monte Carlo simulations and excellent agreement with the theoretical predictions is achieved. Additionally the authors use the new approach to describe the adsorption isotherms for nitrogen and methane on dry activated carbon.",

author = "Alejandro Martinez and Martin Castro and Clare McCabe and Alejandro Gil-Villegas",

note = "Funding Information: Two of the authors (A.M. and M.C.) acknowledge Ph.D. scholarships from CONACYT. This work was supported under CONACYT Grant Nos. 2003-C03-42439/A-1 and 41678-F. Another author (C.M.C.) acknowledges financial support from the National Science Foundation under Grant No. CTS-0453229.",

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AU - Castro, Martin

AU - McCabe, Clare

AU - Gil-Villegas, Alejandro

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PY - 2007/2/21

Y1 - 2007/2/21

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AB - A molecular thermodynamics approach is developed in order to describe the adsorption of fluids on solid surfaces. The new theory is based on the statistical associating fluid theory for potentials of variable range [A. Gil-Villegas, J. Chem. Phys. 106, 4168 (1997)] and uses a quasi-two-dimensional approximation to describe the properties of adsorbed fluids. The theory is tested against Gibbs ensemble Monte Carlo simulations and excellent agreement with the theoretical predictions is achieved. Additionally the authors use the new approach to describe the adsorption isotherms for nitrogen and methane on dry activated carbon.

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Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory

Abstract

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