Imperial College London

Professor Erich A. Muller

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics



+44 (0)20 7594 1569e.muller Website




Miss Raluca Leonte +44 (0)20 7594 5557




409ACE ExtensionSouth Kensington Campus






BibTex format

author = {Muller, E and Cárdenas, H},
doi = {10.1016/j.molliq.2019.111639},
journal = {Journal of Molecular Liquids},
pages = {1--12},
title = {Extension of the SAFT-VR-Mie equation of state for adsorption},
url = {},
volume = {294},
year = {2019}

RIS format (EndNote, RefMan)

AB - An empirical extension of the Statistical Associating Fluid Theory (SAFT-VR-Mie) is presented to take intoaccount the effect of confinement of fluids within cylindrical nanopores. The modification of the equationof state retains the bulk phase limit presented in the original formulation and adds a term corresponding tothe 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 parametersreflecting the strength of the solid-fluid energy and the range of the surface attraction. The capability ofthe theoretical model is showcased by fitting adsorption isotherms of methane and n−nonane on activatedcarbons; ethane, n−hexane and benzene on MCM-41, and methane and carbon dioxide on carbon surrogatemodels 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-solidmolecular models which can then be resolved employing classical molecular simulation methods, providing foran avenue into probing not only the adsorption behaviour but also the transport and interfacial properties.
AU - Muller,E
AU - Cárdenas,H
DO - 10.1016/j.molliq.2019.111639
EP - 12
PY - 2019///
SN - 0167-7322
SP - 1
TI - Extension of the SAFT-VR-Mie equation of state for adsorption
T2 - Journal of Molecular Liquids
UR -
UR -
UR -
VL - 294
ER -