Surfactant self-assembling in the gas phase: Bis(2-ethylhexyl)sulfosuccinate-alkaline metal ion aggregates

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Abstract

Molecular dynamics (MD) simulations were conducted for systems in vacuo consisting of n AOT anions (bis(2-ethylhexyl)sulfosuccinate ions) and n 1 or n Na+ ions up to n = 20. For n = 15, positively charged systems with Li+, K+, and Cs+ cations were also considered. All systems were observed to form reverse micelle-like aggregates whose centre is occupied by cations and polar heads in a very compact solid-like way, while globally the aggregate has the form of an elongated and rather flat ellipsoid. Various types of statistical analyses were carried out on the systems to enlighten structural and dynamical properties including gyration radius, atomic pair correlation functions, atomic B-factor and moment of inertia tensor. For completeness and comparison the stability of reverse micelle is tested in the case of neutral n = 20 system in CCl4 solution.
Lingua originaleEnglish
pagine (da-a)1376-1382
RivistaJOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Volume112
Stato di pubblicazionePublished - 2008

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assembling
metal ions
micelles
surfactants
vapor phases
cations
gyration
moments of inertia
completeness
ellipsoids
ions
tensors
molecular dynamics
radii
simulation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

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title = "Surfactant self-assembling in the gas phase: Bis(2-ethylhexyl)sulfosuccinate-alkaline metal ion aggregates",
abstract = "Molecular dynamics (MD) simulations were conducted for systems in vacuo consisting of n AOT anions (bis(2-ethylhexyl)sulfosuccinate ions) and n 1 or n Na+ ions up to n = 20. For n = 15, positively charged systems with Li+, K+, and Cs+ cations were also considered. All systems were observed to form reverse micelle-like aggregates whose centre is occupied by cations and polar heads in a very compact solid-like way, while globally the aggregate has the form of an elongated and rather flat ellipsoid. Various types of statistical analyses were carried out on the systems to enlighten structural and dynamical properties including gyration radius, atomic pair correlation functions, atomic B-factor and moment of inertia tensor. For completeness and comparison the stability of reverse micelle is tested in the case of neutral n = 20 system in CCl4 solution.",
author = "Leopoldo Ceraulo and {Turco Liveri}, Vincenzo and Gianluca Giorgi",
year = "2008",
language = "English",
volume = "112",
pages = "1376--1382",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",

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T1 - Surfactant self-assembling in the gas phase: Bis(2-ethylhexyl)sulfosuccinate-alkaline metal ion aggregates

AU - Ceraulo, Leopoldo

AU - Turco Liveri, Vincenzo

AU - Giorgi, Gianluca

PY - 2008

Y1 - 2008

N2 - Molecular dynamics (MD) simulations were conducted for systems in vacuo consisting of n AOT anions (bis(2-ethylhexyl)sulfosuccinate ions) and n 1 or n Na+ ions up to n = 20. For n = 15, positively charged systems with Li+, K+, and Cs+ cations were also considered. All systems were observed to form reverse micelle-like aggregates whose centre is occupied by cations and polar heads in a very compact solid-like way, while globally the aggregate has the form of an elongated and rather flat ellipsoid. Various types of statistical analyses were carried out on the systems to enlighten structural and dynamical properties including gyration radius, atomic pair correlation functions, atomic B-factor and moment of inertia tensor. For completeness and comparison the stability of reverse micelle is tested in the case of neutral n = 20 system in CCl4 solution.

AB - Molecular dynamics (MD) simulations were conducted for systems in vacuo consisting of n AOT anions (bis(2-ethylhexyl)sulfosuccinate ions) and n 1 or n Na+ ions up to n = 20. For n = 15, positively charged systems with Li+, K+, and Cs+ cations were also considered. All systems were observed to form reverse micelle-like aggregates whose centre is occupied by cations and polar heads in a very compact solid-like way, while globally the aggregate has the form of an elongated and rather flat ellipsoid. Various types of statistical analyses were carried out on the systems to enlighten structural and dynamical properties including gyration radius, atomic pair correlation functions, atomic B-factor and moment of inertia tensor. For completeness and comparison the stability of reverse micelle is tested in the case of neutral n = 20 system in CCl4 solution.

UR - http://hdl.handle.net/10447/32865

M3 - Article

VL - 112

SP - 1376

EP - 1382

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

ER -