Structural behavior of hyperbranched polymers in solvents of various qualities: Brownian dynamics simulation

Structural characteristics of third- and fourth-generation dendrimers and irregular hyperbranched polymers of various topologies equal to regular dendrimers in terms of molecular mass in solutions of various topologies are studied via Brownian dynamics simulation. Terminal and inner groups of the studied molecules feature different sensitivities to the quality of a solvent. The mean-square of the radius of gyration, <R _g²>; hydrodynamic radius <R _hyd>; and the radial density distribution functions of monomer units, ρ(r), are calculated. A change in the structural characteristics of molecules induced by worsening in the quality of the solvent is affected by molecular mass, the amount of terminal groups, the ratio between the amount of terminal groups and the total amount of monomer units, and the topology of hyperbranched macromolecules. A comparison of simulation results with the available experimental data makes it possible to use the computersimulation data for determination of the topology of polymers.