Architecture and Conformation of Uncharged and Charged Hyperbranched Polymers: Computer Simulation and Mean-Field Theory

The conformational behavior of both uncharged and charged hyperbranched polymers (HBPs) in dilute solutions has been studied using Brownian dynamics simulations. A distinction has been made between two types of architectures: type 1, which is characterized by its degree of polymerization ( N ) and its number of generations ( g max ), and type 2, which is characterized by its degree of polymerization ( N ) and its degree of branching ( DB ). The radius of gyration ( R g ) of both uncharged and charged type 1 HBPs is strongly influenced by variation of g . For uncharged type 2 HBPs R g is relatively insensitive to variation of DB, whereas for charged type 2 HBPs R g is a decreasing function of DB . The values of the radii of gyration as determined in the simulations are well reproduced in mean-field calculations. Scaling of R g with the Wiener index and N has been investigated and compared to data from literature. The radial mass distribution of a charged type 1 HBP exhibits an ordering of the monomers that is highly dependent on g; the radial mass distribution of a charged type 2 HBPs shows an ordering that is only weakly dependent on DB . These orderings manifest themselves via oscillations of the static structure factor.