The bis(2-ethylhexyl)sulfosuccinate (AOT) reverse micelle is a nanometer-sized quasispherical aggregate that can dissolve water in its interior. This feature makes a reverse micelle a valuable model system for the study of "hydration water", i.e. water confined in the proximity of polar and ionic groups. We present a first study of the structural and thermodynamical properties of a system formed by 2048 CCl4 molecules in which an AOT reverse micelle, including its internal hydration water and Na+ counterions, is contained. CCl4 equilibrium configurations are obtained from a very long hybrid Monte Carlo simulation of a cubic box of 256 CCl4 molecules which is then duplicated in all three dimensions. The whole system is successively equilibrated using a standard molecular dynamics simulation algorithm.

Freda, M., La Penna, G., Minicozzi, V., Morante, S., Salina, G. (2000). Molecular dynamics and hybrid Monte Carlo simulations of a sodium bis(2-ethylhexyl)-sulfosuccinate reverse micelle. In TRENDS IN COLLOID AND INTERFACE SCIENCE XIV (pp.20-24). BERLIN : SPRINGER-VERLAG BERLIN.

Molecular dynamics and hybrid Monte Carlo simulations of a sodium bis(2-ethylhexyl)-sulfosuccinate reverse micelle

MINICOZZI, VELIA;MORANTE, SILVIA;
2000-01-01

Abstract

The bis(2-ethylhexyl)sulfosuccinate (AOT) reverse micelle is a nanometer-sized quasispherical aggregate that can dissolve water in its interior. This feature makes a reverse micelle a valuable model system for the study of "hydration water", i.e. water confined in the proximity of polar and ionic groups. We present a first study of the structural and thermodynamical properties of a system formed by 2048 CCl4 molecules in which an AOT reverse micelle, including its internal hydration water and Na+ counterions, is contained. CCl4 equilibrium configurations are obtained from a very long hybrid Monte Carlo simulation of a cubic box of 256 CCl4 molecules which is then duplicated in all three dimensions. The whole system is successively equilibrated using a standard molecular dynamics simulation algorithm.
13th Conference of the European-Colloid-and-Interface-Society (ECIS 99)
DUBLIN, IRELAND
SEP 12-17, 1999
European Colloid & Interface Soc, Univ Coll Dublin, Queens Univ Belfast, Zeneca, Guinness & Radion
Rilevanza internazionale
contributo
2000
Settore FIS/07 - FISICA APPLICATA (A BENI CULTURALI, AMBIENTALI, BIOLOGIA E MEDICINA)
English
Bis(2-ethylhexyl)sulfosuccinate; Hybrid Monte Carlo; Molecular dynamics; Reverse Micelle
Intervento a convegno
Freda, M., La Penna, G., Minicozzi, V., Morante, S., Salina, G. (2000). Molecular dynamics and hybrid Monte Carlo simulations of a sodium bis(2-ethylhexyl)-sulfosuccinate reverse micelle. In TRENDS IN COLLOID AND INTERFACE SCIENCE XIV (pp.20-24). BERLIN : SPRINGER-VERLAG BERLIN.
Freda, M; La Penna, G; Minicozzi, V; Morante, S; Salina, G
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/39484
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact