Modelling adsorption using an augmented two-dimensional statistical associating fluid theory: 2D-SAFT-VR Mie
File(s)2D_SAFT_Mie_R1.pdf (576.68 KB)
Accepted version
Author(s)
Type
Journal Article
Abstract
We present an extension of the SAFT-VR Mie approach to model adsorption of molecular fluids based on a two-dimensional (2D) approximation to describe the adsorbed fluid. Analytical results are provided for the first- and second-order perturbation terms of the free energy for the 2D system. The adsorption model is based on the assumption that the particle pair interactions in the adsorbed and bulk phases are described with the same Mie potential exponents λa and λr, in contrast with the square-well version of the 2D-SAFT-VR approach in which it is considered necessary to modify the attractive ranges of the SW interactions. This important difference between the two approaches leads to a reduction in the number of molecular parameters to be determined. In order to demonstrate the performance of the 2D-SAFT-VR Mie approach, we present results for the the modelling of carbon dioxide (CO2) and methane (CH4) adsorbed onto dry coal.
Date Issued
2019-09-21
Date Acceptance
2019-08-30
Citation
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 2019, 117 (23-24), pp.3770-3782
ISSN
0026-8976
Publisher
Taylor & Francis
Start Page
3770
End Page
3782
Journal / Book Title
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Volume
117
Issue
23-24
Copyright Statement
© 2019 Informa UK Limited, trading as Taylor & Francis Group. This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics An International Journal at the Interface Between Chemistry and Physics on 21 September 2019, available online: https://doi.org/10.1080/00268976.2019.1665724
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Qatar Petroleum
Engineering & Physical Science Research Council (EPSRC)
Qatar Shell Research and Technology Center QSTP LLC
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000487616200001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/E016340/1
N/A
EP/J014958/1
490000724
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
SAFT-VR-Mie
adsorption
2D fluids
EQUATION-OF-STATE
PERTURBATION-THEORY
CARBON-DIOXIDE
SURFACES
SORPTION
WATER
ISOTHERMS
MECHANICS
MOLECULES
METHANE
Publication Status
Published online
Date Publish Online
2019-09-24