Atomistic simulations of spontaneous formation and structural properties of linoleic acid micelles in water

Stéphane Abel (1) , Judith Attia (2) , Samy Remita (2, 3) , Massimo Marchi (1) , W. Urbach (4, 5) , M. Goldmann (2, 4)

1 IBITECS - Institut de Biologie et de Technologies de Saclay
2 INSP - Institut des Nanosciences de Paris
3 CNAM Paris - Centre d'enseignement Cnam Paris
4 UPD5 - Université Paris Descartes - Paris 5
5 LPS - Laboratoire de Physique Statistique de l'ENS

Molecular dynamics simulations were used to explore the structure of linoleic acid (LIN) micelles with 60 monomers in explicit water. To examine micellar properties, two approaches were considered using ‘preformed' and ‘self-aggregated' micelles. Our results demonstrate the quickness of the process of monomers aggregation. After 10 ns, both ‘preformed' and ‘self-aggregated' micelles are characterized by very similar structural properties: a slightly ellipsoidal shape and dimensions close to 20 Å. In addition, ‘preformed' and ‘self-aggregated' micelles display mainly hydrophobic surfaces, since these latter are made up of 73% of LIN tails. Finally, within the two kinds of micelles, LIN molecules are bent due to their cis double bond conformations.

Mots clés: micelle; molecular dynamics; linoleic acid

Domaines: Matière Molle [cond-mat.soft]

Stéphane Abel, Judith Attia, Samy Remita, Massimo Marchi, W. Urbach, et al.. Atomistic simulations of spontaneous formation and structural properties of linoleic acid micelles in water. Chemical Physics Letters, 2009, 481 (1-3), pp.124-129. ⟨10.1016/j.cplett.2009.09.033⟩. ⟨hal-00429495⟩