Tunable effective interactions between dendritic macromolecules

We employ extensive Monte Carlo and molecular-dynamics simulations to investigate the effective interactions between the centers of mass of dendritic macromolecules of variable flexibility and generation number. Two different models for the connectivity and steric interactions between the monomers are employed, the first one being purely entropic in nature and the second explicitly involving energetic interactions. We find that the effective potentials have a generic Gaussian shape, whose range and strength can be tuned via modifications in the generation number and flexibility of the spacers. We supplement our simulation analysis by a density-functional approach in which the connectivity between the monomers is approximated by an external confining potential that holds the monomer beads together. Using a simple density functional for the interactions between the monomers, we find semiquantitative agreement between theory and simulation. The implications of our findings for the interpretation of scattering data from concentrated dendrimer solutions are also discussed. (C) 2004 American Institute of Physics.