Conformational properties and Rouse dynamics of different dendrimer molecules

A coarse-grained model previously proposed to perform Monte Carlo simulations for several dendrimer molecules with different topologies and chemical compositions in solution is employed now to obtain structural properties, such as the bead density profile, the asphericity and the molecular scattering factor, or form factor. It is also used to study the Rouse dynamics, including Rouse spring forces consistent with the equilibrium averages of distances between connected frictional beads and hydrodynamic interactions (Rouse–Zimm scheme). With this approach, the Rouse relaxation times and the frequency-dependent viscoelastic modulus are calculated. Since hydrodynamic interactions are included in their preaveraged form, the effect of the preaveraging approximation is explicitly discussed. The influence of the different structural and topological dependence on the dendrimer static and dynamic properties is analysed and discussed.