Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

The Journal of Chemical Physics
F LlovellG Jackson

Abstract

The statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) density functional theory (DFT) developed by [G. J. Gloor et al., J. Chem. Phys. 121, 12740 (2004)] is revisited and generalized to treat mixtures. The Helmholtz free-energy functional, which is based on the SAFT-VR approach for homogeneous fluids, is constructed by partitioning the free-energy density into a reference term (which incorporates all of the short-range interactions and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In this work, two different functionals are compared. In the first, one uses a mean-field version of the theory to treat the long-range dispersive interaction, incorporating an approximate treatment of the effect of the correlations on the attractive energy between the segments by introducing a short-range attractive contribution in the reference term. In the second, one approximates the correlation function of the molecular segments in the inhomogeneous system with that of a homogeneous system for an average density of the two positions, following the ideas proposed by Toxvaerd [S. Toxvaerd, J. Chem. Phys. 64, 2863 (1976)]. The SAFT-VR DFT forma...Continue Reading

References

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Citations

Jul 19, 2012·The Journal of Chemical Physics·F J BlasL G MacDowell
Mar 27, 2012·The Journal of Chemical Physics·J M MíguezF J Blas
Apr 12, 2013·The Journal of Chemical Physics·Felipe J Blas, Bruno Mendiboure
Dec 24, 2013·The Journal of Chemical Physics·Ahmadreza F Ghobadi, J Richard Elliott
Feb 8, 2016·The Journal of Chemical Physics·Stephan WerthHans Hasse
Jul 9, 2016·The Journal of Chemical Physics·F J Martínez-Ruiz, F J Blas
Apr 19, 2017·Annual Review of Chemical and Biomolecular Engineering·J P Martin Trusler
Sep 29, 2015·Physical Chemistry Chemical Physics : PCCP·Stefan Eckelsbach, Jadran Vrabec
Apr 20, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Di ZhouJianguo Mi
May 18, 2017·Physical Chemistry Chemical Physics : PCCP·Francisco José Martínez-RuizLuis G MacDowell
May 27, 2020·Physical Chemistry Chemical Physics : PCCP·Simon Stephan, Hans Hasse
Feb 14, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A Oleksy, P I C Teixeira
Feb 20, 2020·Physical Review. E·Simon Stephan, Hans Hasse
Mar 1, 2021·The Journal of Chemical Physics·Eder L Granados-BazánUlrich K Deiters

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Software Mentioned

PC
VR
soft
DGT
FORTRAN Minpack
SAFT

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