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

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

doi:10.1063/1.1714853

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

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

Department of Chemical Engineering

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

9 Citations (SciVal)

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 language	English
Pages (from-to)	9822-9830
Number of pages	9
Journal	Journal of Chemical Physics
Volume	120
Issue number	20
DOIs	https://doi.org/10.1063/1.1714853
Publication status	Published - 22 May 2004

Access to Document

10.1063/1.1714853

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

Cite this

@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 = may,

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

SN - 0021-9606

VL - 120

SP - 9822

EP - 9830

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 20

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this