Molecular Dynamics Simulation of a Micellar System:  2,3,6,7,10,11-Hexakis(1,4,7-trioxaoctyl)triphenylene in Water

We present the results of an atomistic molecular dynamics simulation based on the AMBER/OPLS force field applied to segments of isolated one-dimensional micelles, 2,3,6,7,10,11-hexakis(1,4,7-trioxaoctyl)triphenylene, in aqueous solution using the SPC/E water model. The quantities which we study include the intramicellar monomer structure and dynamics, e.g., the equilibrium monomer−monomer separation along the micelle as well as the rotational dynamics of the monomers. We also study the micelle−water interface, which yields the effective micellar diameter, and the flexibility of the micelle in terms of its persistence length as a function of temperature. In addition, we determine the micelle size distribution at low concentrations via the free enthalpy gain per monomer−monomer contact using a hydration shell model in combination with thermodynamic integration.