Dynamics of Dendrimeric Molecules Undergoing Simple Shear Flow: A Nonequilibrium Brownian Dynamics Study

Nonequilibrium Brownian dynamics (NEBD) simulations are used to model the dynamics of six generations of dendrimers undergoing shear flow. A coarse‐grained bead‐spring model is proposed, which incorporates springs with stretching and bending potentials. The bending constant is used as one of the primary independent variables to control the deformability of the molecules. Rheological and conformational properties, such as viscosity, normal stress differences, visco‐elastic moduli, flow birefringence, mean square radius of gyration, and degree of prolateness, are observed under both transient (startup and cessation of flow) and steady‐state conditions. Comparisons are made with the corresponding linear chain analogs of the same molecular weight. The model qualitatively describes many of the experimentally observed effects in these systems, most notably a Newtonian viscosity profile (no shear thinning) and a maximum in the dependence of the intrinsic viscosity on the molecular weight. The dendrimers are also characterized by negligible start‐up overshoots in the transient viscosity and birefringence.