Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation

Carmelo Herdes, Josep C. Pàmies, Rosa M. Marcos, Lourdes F. Vega

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The phase equilibria behavior of simplified surfactant models and population of aggregates as a function of pressure were discussed. The Monte Carlo simulation results of the systems were compared with predictions from a modified version of the statistical associating fluid theory (soft-SAFT). The influence of the number and location of the association sites on the thermodynamic properties was analyzed. Analysis shows that the soft-SAFT was able to quantitatively predict the MC PVT results indepedently of the location of the association sites.

Original languageEnglish
Pages (from-to)9822-9830
Number of pages9
JournalJournal of Chemical Physics
Issue number20
Publication statusPublished - 22 May 2004


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