### 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 language | English |
---|---|

Pages (from-to) | 11291-11298 |

Number of pages | 8 |

Journal | Langmuir |

Volume | 33 |

Issue number | 42 |

DOIs | |

Publication status | Published - 24 Oct 2017 |

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### ASJC Scopus subject areas

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

### Cite this

*Langmuir*,

*33*(42), 11291-11298. https://doi.org/10.1021/acs.langmuir.7b02686

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

Research output: Contribution to journal › Article

*Langmuir*, vol. 33, no. 42, pp. 11291-11298. https://doi.org/10.1021/acs.langmuir.7b02686

}

TY - JOUR

T1 - Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State

AU - Franco, Luís F.M.

AU - Economou, Ioannis

AU - Castier, Marcelo

PY - 2017/10/24

Y1 - 2017/10/24

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85032008654&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85032008654&partnerID=8YFLogxK

U2 - 10.1021/acs.langmuir.7b02686

DO - 10.1021/acs.langmuir.7b02686

M3 - Article

VL - 33

SP - 11291

EP - 11298

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 42

ER -