Micellar dynamics and water-water hydrogen-bonding from temperature-jump Monte Carlo simulations

摘要

We perform Monte Carlo simulations of a model for water-amphiphiles solution to observe the interplay between the formation of micelles and the hydrogen bond (HB) dynamics of the solvent. By performing temperature jumps from a non-micellized to a highly micellized state, we show that the dynamics can be described by three relaxation times. The analysis of HBs reveals an opposite behavior from the water molecules in the first hydration shell of the micelles and their total number indicating that the system is sacrificing HBs locally in order to increase them as a whole.