Coarse-grained model for polybenzylether dendritic molecules

Abstract

A coarse-grained model previously proposed to perform Monte Carlo simulations for monodendrons and tridendrons of polybenzylether in solution is revised and the parameter values are slightly modified in order to give a better description of the density profiles obtained with an atomistic model through molecular dynamics. In this revised version, the Monte Carlo and molecular dynamics profiles show a basic agreement. Other alternative coarse-grained parameter choices previously considered, however, yield profiles in clear disagreement with the data obtained with the atomistic model. Most of the final results for other conformational properties obtained with the new parameter values are close to the previously reported data, though some differences are reported. The intrinsic viscosity results are specifically analysed and the influence of a finite bead viscosity correction on these results is re-examined.