Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State

Luís F.M. Franco, Ioannis Economou, Marcelo Castier

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

We extend the SAFT-VR Mie equation of state to calculate adsorption isotherms by considering explicitly the residual energy due to the confinement effect. Assuming a square-well potential for the fluid-solid interactions, the structure imposed by the fluid-solid interface is calculated using two different approaches: an empirical expression proposed by Travalloni et al. (Chem. Eng. Sci. 65, 3088-3099, 2010), and a new theoretical expression derived by applying the mean value theorem. Adopting the SAFT-VR Mie (Lafitte et al. J. Chem. Phys., 139, 154504, 2013) equation of state to describe the fluid-fluid interactions, and solving the phase equilibrium criteria, we calculate adsorption isotherms for light hydrocarbons adsorbed in a carbon molecular sieve and for carbon dioxide, nitrogen, and water adsorbed in a zeolite. Good results are obtained from the model using either approach. Nonetheless, the theoretical expression seems to correlate better the experimental data than the empirical one, possibly implying that a more reliable way to describe the structure ensures a better description of the thermodynamic behavior.

Original languageEnglish
Pages (from-to)11291-11298
Number of pages8
JournalLangmuir
Volume33
Issue number42
DOIs
Publication statusPublished - 24 Oct 2017

Fingerprint

virtual reality
Statistical Models
Equations of state
Adsorption
equations of state
Zeolites
adsorption
Fluids
fluids
isotherms
Hydrocarbons
Adsorption isotherms
Thermodynamics
fluid-solid interactions
Carbon Dioxide
Nitrogen
Carbon
square wells
absorbents
Light

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Cite this

Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State. / Franco, Luís F.M.; Economou, Ioannis; Castier, Marcelo.

In: Langmuir, Vol. 33, No. 42, 24.10.2017, p. 11291-11298.

Research output: Contribution to journalArticle

Franco, Luís F.M. ; Economou, Ioannis ; Castier, Marcelo. / Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State. In: Langmuir. 2017 ; Vol. 33, No. 42. pp. 11291-11298.
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