Conformations of high-generation dendritic polyelectrolytes†
Abstract
We perform monomer-resolved computer simulations of high-generation dendritic molecules, varying the amount of charge and the spacer length between subsequent generations. Charged entities (monomers and counterions) are simulated with the explicit Coulomb interaction, employing the Ewald summation technique. We discover considerable stretching of the molecules with increasing generation number and spacer length, whereas the effects of charging are less pronounced on the overall size of the molecule than those of the former two parameters. For large generations and spacer lengths, charging of the molecules leads to both the opening of large voids within the
- This article is part of the themed collection: Modelling of Materials