Collection of Czechoslovak Chemical Communications - digital archive 

Abstract

In this feature article, we demonstrate the usefulness of tailor-made computer simulations for the interpretation of experimental data. Two examples of studies on self-assembling copolymer systems (by light scattering and fluorescence spectroscopy) performed some time ago are reviewed. It is shown how some unexpected and confusing results could have been interpreted using of Monte Carlo simulations. In both cases, a short outline of the experimental study including the motivation and the most important results is given first. Then the results of simulations are described and discussed with respect to the questions generated by experimental work. In this paper, we included both unpublished and already published data. Thus, the interpretation of the behavior and general conclusions are formulated in a retrospective way. The paper shows that simulations based on a considerably simplified model can complete the mosaic of evidences necessary for a reasonable interpretation of experimental results and can help to understand basic principles of their behavior. The necessary condition is that the model, even though strongly simplified, has to show all essential qualitative features of the behavior.

Keywords: Polymer self-assembly; Polyelectrolyte micelles; Polyelectrolyte brushes; Charged osmotic brush; Monte Carlo simulations; Poisson-Boltzmann equation; Light scattering; Fluorescence; Nonradiative energy transfer.

References: 37 live references.