Molecular Dynamics Simulation of Micellar Shape Change in Amphiphilic Solution

Abstract

Micellar shape change in an amphiphilic solution is investigated by a molecular dynamics simulation of coarse-grained semiflexible amphiphilic molecules with explicit solvent molecules. Our simulations show that a cylindrical micelle is obtained at small molecular rigidity while a disc-shaped micelle appears at large molecular rigidity. We find that most chains are in an extended conformation at large molecular rigidity whereas the fraction of the chains in a bent conformation becomes large at small molecular rigidity. It is also ascertained that the micellar shape starts to change immediately after sudden increase of the molecular rigidity while an induction time is needed to change the micellar shape after sudden decrease of the molecular rigidity. This result can be qualitatively explained by considering the bond-bending potential energy and the conformational entropy of the amphiphilic molecules.