Interfacial tensions of industrial fluids from a molecular-based square gradient theory
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Accepted version
Published version
Author(s)
Mejia, A
Garrido, JM
Piñeiro, MM
Blas, F
Muller, EA
Type
Journal Article
Abstract
This work reports a procedure for predicting the interfacial tension of pure fluids. It is based
on scaling arguments applied to the influence parameter of the van der Waals theory of inhomogeneous
fluids. The molecular model stems from the application of the Square Gradient Theory to
the SAFT-VR Mie equation of state. The theory is validated against computer simulation results
for homonuclear pearl-necklace linear chains made up to six Mie (λ−6) beads with repulsive exponents
spanning from λ = 8 to 44 by combining the theory with a corresponding states correlation
to determine the intermolecular potential parameters. We provide a predictive tool to determine
interfacial tensions for a wide range of molecules including hydrocarbons, fluorocarbons, polar
molecules, among others. The proposed methodology is tested against comparable existing correlations
in the literature, proving to be vastly superior, exhibiting an average absolute deviation of
2.2 %.
on scaling arguments applied to the influence parameter of the van der Waals theory of inhomogeneous
fluids. The molecular model stems from the application of the Square Gradient Theory to
the SAFT-VR Mie equation of state. The theory is validated against computer simulation results
for homonuclear pearl-necklace linear chains made up to six Mie (λ−6) beads with repulsive exponents
spanning from λ = 8 to 44 by combining the theory with a corresponding states correlation
to determine the intermolecular potential parameters. We provide a predictive tool to determine
interfacial tensions for a wide range of molecules including hydrocarbons, fluorocarbons, polar
molecules, among others. The proposed methodology is tested against comparable existing correlations
in the literature, proving to be vastly superior, exhibiting an average absolute deviation of
2.2 %.
Date Issued
2016-02-19
Date Acceptance
2016-01-26
Citation
AICHE Journal, 2016, 62 (5), pp.1781-1794
ISSN
0001-1541
Publisher
Wiley
Start Page
1781
End Page
1794
Journal / Book Title
AICHE Journal
Volume
62
Issue
5
Copyright Statement
© 2016 The Authors. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/E016340/1
EP/J014958/1
Subjects
Chemical Engineering
0904 Chemical Engineering
0914 Resources Engineering And Extractive Metallurgy
Publication Status
Published