Extensions of the SAFT model for complex association in the bulk and interface
| Autor: | Dilip Asthagiri, Artee Bansal, Walter G. Chapman, Essmaiil Djamali, Amin Haghmoradi, Wael A. Fouad, Ali Al Hammadi, Le Wang, Kenneth R. Cox |
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| Rok vydání: | 2016 |
| Předmět: |
Equation of state
010304 chemical physics Chemistry Interface (Java) General Chemical Engineering Association (object-oriented programming) General Physics and Astronomy Molecular simulation Physics and Astronomy(all) 010402 general chemistry 01 natural sciences Multiple bonds 0104 chemical sciences 0103 physical sciences Chemical Engineering(all) Organic chemistry Statistical physics Physical and Theoretical Chemistry |
| Zdroj: | Fluid Phase Equilibria. 416:62-71 |
| ISSN: | 0378-3812 |
| DOI: | 10.1016/j.fluid.2015.11.011 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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