Extensions of the SAFT model for complex association in the bulk and interface

Wael A. Fouad; Amin Haghmoradi; Le Wang; Artee Bansal; Ali Al Hammadi; Dilip Asthagiri; Essmaiil Djamali; Kenneth R. Cox; Walter G. Chapman

doi:10.1016/j.fluid.2015.11.011

Extensions of the SAFT model for complex association in the bulk and interface

Wael A. Fouad, Amin Haghmoradi, Le Wang, Artee Bansal, Ali Al Hammadi, Dilip Asthagiri, Essmaiil Djamali, Kenneth R. Cox, Walter G. Chapman^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

In honor of the 25th anniversary of the SAFT equation of state, this paper presents a brief review of successes in modeling fluid mixtures with associating, polyatomic, and polar components using the SAFT equation of state. Challenges for the association term to predict monomer and dimer fractions in comparison with spectroscopic data are described. To address these challenges and challenges in patchy colloids, extensions to the associating term are reviewed that incorporate multiple bonding at association sites and cooperative association. Approximations in these extensions are validated through comparisons with molecular simulation results. Further, application of the density functional form of the theory to form micelles is briefly reviewed.

Original language	English
Pages (from-to)	62-71
Number of pages	10
Journal	Fluid Phase Equilibria
Volume	416
DOIs	https://doi.org/10.1016/j.fluid.2015.11.011
State	Published - 25 May 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2015 Elsevier B.V.

Keywords

Electrolytes
Micelle
SAFT
Water content

ASJC Scopus subject areas

General Chemical Engineering
General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.fluid.2015.11.011

Cite this

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title = "Extensions of the SAFT model for complex association in the bulk and interface",

abstract = "In honor of the 25th anniversary of the SAFT equation of state, this paper presents a brief review of successes in modeling fluid mixtures with associating, polyatomic, and polar components using the SAFT equation of state. Challenges for the association term to predict monomer and dimer fractions in comparison with spectroscopic data are described. To address these challenges and challenges in patchy colloids, extensions to the associating term are reviewed that incorporate multiple bonding at association sites and cooperative association. Approximations in these extensions are validated through comparisons with molecular simulation results. Further, application of the density functional form of the theory to form micelles is briefly reviewed.",

keywords = "Electrolytes, Micelle, SAFT, Water content",

author = "Fouad, \{Wael A.\} and Amin Haghmoradi and Le Wang and Artee Bansal and \{Al Hammadi\}, Ali and Dilip Asthagiri and Essmaiil Djamali and Cox, \{Kenneth R.\} and Chapman, \{Walter G.\}",

note = "Publisher Copyright: {\textcopyright} 2015 Elsevier B.V.",

year = "2016",

month = may,

day = "25",

doi = "10.1016/j.fluid.2015.11.011",

language = "English",

volume = "416",

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journal = "Fluid Phase Equilibria",

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T1 - Extensions of the SAFT model for complex association in the bulk and interface

AU - Fouad, Wael A.

AU - Haghmoradi, Amin

AU - Wang, Le

AU - Bansal, Artee

AU - Al Hammadi, Ali

AU - Asthagiri, Dilip

AU - Djamali, Essmaiil

AU - Cox, Kenneth R.

AU - Chapman, Walter G.

PY - 2016/5/25

Y1 - 2016/5/25

N2 - In honor of the 25th anniversary of the SAFT equation of state, this paper presents a brief review of successes in modeling fluid mixtures with associating, polyatomic, and polar components using the SAFT equation of state. Challenges for the association term to predict monomer and dimer fractions in comparison with spectroscopic data are described. To address these challenges and challenges in patchy colloids, extensions to the associating term are reviewed that incorporate multiple bonding at association sites and cooperative association. Approximations in these extensions are validated through comparisons with molecular simulation results. Further, application of the density functional form of the theory to form micelles is briefly reviewed.

AB - In honor of the 25th anniversary of the SAFT equation of state, this paper presents a brief review of successes in modeling fluid mixtures with associating, polyatomic, and polar components using the SAFT equation of state. Challenges for the association term to predict monomer and dimer fractions in comparison with spectroscopic data are described. To address these challenges and challenges in patchy colloids, extensions to the associating term are reviewed that incorporate multiple bonding at association sites and cooperative association. Approximations in these extensions are validated through comparisons with molecular simulation results. Further, application of the density functional form of the theory to form micelles is briefly reviewed.

KW - Electrolytes

KW - Micelle

KW - SAFT

KW - Water content

UR - https://www.scopus.com/pages/publications/84948784178

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DO - 10.1016/j.fluid.2015.11.011

M3 - Article

AN - SCOPUS:84948784178

SN - 0378-3812

VL - 416

SP - 62

EP - 71

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

ER -

Extensions of the SAFT model for complex association in the bulk and interface

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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