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

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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
Volume120
Issue number20
DOIs
Publication statusPublished - 22 May 2004

Fingerprint

Surface-Active Agents
Thermodynamic properties
thermodynamic properties
surfactants
Association reactions
Molecules
Phase equilibria
molecules
simulation
Fluids
fluids
predictions
Monte Carlo simulation

Cite this

Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation. / Herdes, Carmelo; Pàmies, Josep C.; Marcos, Rosa M.; Vega, Lourdes F.

In: Journal of Chemical Physics, Vol. 120, No. 20, 22.05.2004, p. 9822-9830.

Research output: Contribution to journalArticle

Herdes, Carmelo ; Pàmies, Josep C. ; Marcos, Rosa M. ; Vega, Lourdes F. / Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation. In: Journal of Chemical Physics. 2004 ; Vol. 120, No. 20. pp. 9822-9830.
@article{f87705b750214723a0846002750092b1,
title = "Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation",
abstract = "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.",
author = "Carmelo Herdes and P{\`a}mies, {Josep C.} and Marcos, {Rosa M.} and Vega, {Lourdes F.}",
year = "2004",
month = "5",
day = "22",
doi = "10.1063/1.1714853",
language = "English",
volume = "120",
pages = "9822--9830",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation

AU - Herdes, Carmelo

AU - Pàmies, Josep C.

AU - Marcos, Rosa M.

AU - Vega, Lourdes F.

PY - 2004/5/22

Y1 - 2004/5/22

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=2942566061&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1063/1.1714853

U2 - 10.1063/1.1714853

DO - 10.1063/1.1714853

M3 - Article

AN - SCOPUS:2942566061

VL - 120

SP - 9822

EP - 9830

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 20

ER -