Sodium bis(2-ethylhexyl)sulfosuccinate self-aggregation in vacuo: molecular dynamics simulation

Leopoldo Ceraulo, Vincenzo Turco Liveri, Sandro L. Fornili, Sergio Abbate, Giovanna Longhi, Fabrizio Gangemi, Davide Rebeccani

Risultato della ricerca: Article

21 Citazioni (Scopus)

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)4694-4703
Numero di pagine10
RivistaPhysical Chemistry Chemical Physics
Volume12
Stato di pubblicazionePublished - 2010

Fingerprint

Dioctyl Sulfosuccinic Acid
Micelles
Molecular dynamics
Cations
micelles
Agglomeration
sodium
Ions
molecular dynamics
cations
gyration
Computer simulation
moments of inertia
completeness
ellipsoids
Tensors
Anions
ions
simulation
tensors

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cita questo

Sodium bis(2-ethylhexyl)sulfosuccinate self-aggregation in vacuo: molecular dynamics simulation. / Ceraulo, Leopoldo; Turco Liveri, Vincenzo; Fornili, Sandro L.; Abbate, Sergio; Longhi, Giovanna; Gangemi, Fabrizio; Rebeccani, Davide.

In: Physical Chemistry Chemical Physics, Vol. 12, 2010, pag. 4694-4703.

Risultato della ricerca: Article

Ceraulo, Leopoldo ; Turco Liveri, Vincenzo ; Fornili, Sandro L. ; Abbate, Sergio ; Longhi, Giovanna ; Gangemi, Fabrizio ; Rebeccani, Davide. / Sodium bis(2-ethylhexyl)sulfosuccinate self-aggregation in vacuo: molecular dynamics simulation. In: Physical Chemistry Chemical Physics. 2010 ; Vol. 12. pagg. 4694-4703.
@article{258833adf6714da0b61f3af9ba370f89,
title = "Sodium bis(2-ethylhexyl)sulfosuccinate self-aggregation in vacuo: molecular dynamics simulation",
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.",
keywords = "AOT, Molecular Dynamics simulations, reverse micelles, self-assembling",
author = "Leopoldo Ceraulo and {Turco Liveri}, Vincenzo and Fornili, {Sandro L.} and Sergio Abbate and Giovanna Longhi and Fabrizio Gangemi and Davide Rebeccani",
year = "2010",
language = "English",
volume = "12",
pages = "4694--4703",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",

}

TY - JOUR

T1 - Sodium bis(2-ethylhexyl)sulfosuccinate self-aggregation in vacuo: molecular dynamics simulation

AU - Ceraulo, Leopoldo

AU - Turco Liveri, Vincenzo

AU - Fornili, Sandro L.

AU - Abbate, Sergio

AU - Longhi, Giovanna

AU - Gangemi, Fabrizio

AU - Rebeccani, Davide

PY - 2010

Y1 - 2010

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.

KW - AOT, Molecular Dynamics simulations, reverse micelles, self-assembling

UR - http://hdl.handle.net/10447/49739

M3 - Article

VL - 12

SP - 4694

EP - 4703

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

ER -