(104e) Multiscale Molecular Modeling of Fullerol-Dendrimer Complexes

Dendrimers are large, synthetic macromolecules that have regular and highly branched architectures. The multivalency of dendrimers permits them to bind with other species and makes them attractive platforms for a wide range of applications, including medicine, surface science, catalysis, and water treatment.  To better understand the physical mechanisms of dendrimer-guest assembly, we have developed a multiscale molecular model for simulating flexible macromolecules in solution, based on the force matching method for coarse graining.   We illustrate this approach by simulating the complexation between poly(amidoamine) (PAMAM) dendrimers and C₆₀(OH)₂₀ (fullerol) in aqueous solution. Specifically, we systematically examine the effects of concentration, and of dendrimer molecular weight, on the resulting PAMAM-fullerol complexes and compare our model predictions to recent experimental measurements.