title: The effects of crowding in dendronized polymers.
abstract: We present a comprehensive numerical study of the effect of degree of polymerization, generation of dendron growth, length of dendron tether, and dendron grafting density on the conformational statistics of dendronized polymers. This class of supramolecular assembly promises to find application in a number of nanotechnological devices in which their dimensions and conformations are key. We find that the radius of gyration estimates obtained from Brownian dynamics simulations yield to a "Flory" scaling argument in the high degree of polymerization regime and that these data from a range of topologically distinct molecules collapse onto a single curve in this limit. The size of the tethered dendrons serve as the key parameter in the scaling theory. Close examination of the dendrons also reveals some curious trends. In particular, we observe that as the grafting density is increased, spatial packing constraints around the main chain backbone force the dendrons further away from the backbone and compress them, significantly affecting the spatial distribution and accessibility of terminal groups; in contrast to dendrimers, the terminal groups of these molecules display a tendency to partition near the surface at high dendron grafting densities.
authors.affiliation: Theoretical Division and Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA. PWelch@lanl.gov
authors.forename: Paul M
authors.initials: PM
authors.lastname: Welch
authors.forename: Cynthia F
authors.initials: CF
authors.lastname: Welch
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry*; D010316:Particle Size; D011108:Polymers / Q000737:chemistry*
chemical_list: D046911:Macromolecular Substances; D011108:Polymers