Simulation of Nondilute Dendrimer Systems with the Bond Fluctuation Model

Abstract

Using the bond fluctuation model, we performed Monte Carlo simulations for solutions of generation 4 and 5 dendrimers with only an intermediate unit between the branching points at different concentrations, ranging from moderately dilute solutions to concentrated systems close to the melt behavior. This model may represent different real types of dendrimer families. We obtained the mean sizes, asphericities, displacement of units, scattering functions, radial distribution functions and structure factors. We compared the results obtained for the last two properties with much faster Monte Carlo simulations of point-like dendrimers using global potentials obtained through the study of binary interactions. The latter procedure provided good reproductions of these properties but failed in the reproduction of the scattering functions in the range of higher concentrations. In this range, the scattering function cannot be described as the product of the structure function and the form factor, because the intensity decreases when the density of the dendrimer units becomes more homogenous.