Statics and dynamics of model dendrimers as studied by molecular dynamics simulations

Molecular dynamics simulations were performed for a series of AB(2) dendrimer models, in explicit-solvent solutions where the ratio R-g/L (R-g is the radius of gyration and L the size of the simulation box) is kept between 0.15 less than or equal toR(g)/L less than or equal to0.2. Results on static properties (size, shape, density profiles) are in good agreement with recent theoretical and experimental studies. Dynamic properties are systematically investigated on the local and entire molecule length scale. The dynamic characteristics of the examined models capture the qualitative behavior observed experimentally in dendrimer molecules. The systematic and comparative nature of this study affords detailed insight into the origin and the relative contribution of different relaxational mechanisms in the observed dynamic spectra. (C) 2001 American Institute of Physics.