Extension of the SAFT-VR-Mie equation of state for adsorption
File(s)Paper_v06.pdf (1.43 MB)
Accepted version
Author(s)
Muller, Erich
Cárdenas, H
Type
Journal Article
Abstract
An empirical extension of the Statistical Associating Fluid Theory (SAFT-VR-Mie) is presented to take into
account the effect of confinement of fluids within cylindrical nanopores. The modification of the equation
of state retains the bulk phase limit presented in the original formulation and adds a term corresponding to
the contribution to the Helmholtz energy of the confined fluid. The resulting expression employs the fluidfluid parameters obtained from fitting bulk fluid behaviour and adds two additional adjustable parameters
reflecting the strength of the solid-fluid energy and the range of the surface attraction. The capability of
the theoretical model is showcased by fitting adsorption isotherms of methane and n−nonane on activated
carbons; ethane, n−hexane and benzene on MCM-41, and methane and carbon dioxide on carbon surrogate
models of shale rocks; providing for an accurate correlation of the data with parameters that are temperatureindependent and robust. The physical nature of the underlying model allows it to be mapped to fluid-solid
molecular models which can then be resolved employing classical molecular simulation methods, providing for
an avenue into probing not only the adsorption behaviour but also the transport and interfacial properties.
account the effect of confinement of fluids within cylindrical nanopores. The modification of the equation
of state retains the bulk phase limit presented in the original formulation and adds a term corresponding to
the contribution to the Helmholtz energy of the confined fluid. The resulting expression employs the fluidfluid parameters obtained from fitting bulk fluid behaviour and adds two additional adjustable parameters
reflecting the strength of the solid-fluid energy and the range of the surface attraction. The capability of
the theoretical model is showcased by fitting adsorption isotherms of methane and n−nonane on activated
carbons; ethane, n−hexane and benzene on MCM-41, and methane and carbon dioxide on carbon surrogate
models of shale rocks; providing for an accurate correlation of the data with parameters that are temperatureindependent and robust. The physical nature of the underlying model allows it to be mapped to fluid-solid
molecular models which can then be resolved employing classical molecular simulation methods, providing for
an avenue into probing not only the adsorption behaviour but also the transport and interfacial properties.
Date Issued
2019-11-15
Date Acceptance
2019-08-24
Citation
Journal of Molecular Liquids, 2019, 294, pp.1-12
ISSN
0167-7322
Publisher
Elsevier
Start Page
1
End Page
12
Journal / Book Title
Journal of Molecular Liquids
Volume
294
Copyright Statement
© 2019 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://www.sciencedirect.com/science/article/pii/S0167732219331034?via%3Dihub
Grant Number
EP/E016340/1
EP/J014958/1
EP/R013152/1
Subjects
Chemical Physics
0306 Physical Chemistry (incl. Structural)
Publication Status
Published
Date Publish Online
2019-08-31