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

Abstract

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.