Breaking it up: Simulations of micelle fission in explicit solvent

We study self-assembly in micellar systems consisting of sodium dodecyl sulfate (SDS) using detailed 200-400 ns atomic scale molecular dynamics simulations. The simulations were done with explicit solvent, counterions and salt. We focus on the role of molecular level interactions driving self-assembly [1] and, in particular, show how micelle fission can be controlled using electrostatics. As our main result, we demonstrate the existence of a new fission pathway in charged micelles [2] and provide a physical explanation for it.\\[0.2cm] 1. M. Sammalkorpi, M. Karttunen, M. Haataja, J. Phys. Chem. B {\bf 111}, 11722 (2007).\\ 2. M. Sammalkorpi, M. Karttunen, M. Haataja, J. Am. Chem. Soc., in press.