Conformations of dendrimers in dilute solution

TL;DR

This study investigates the conformations of dendrimers in various solvent conditions using Gaussian self-consistent and Monte Carlo methods, revealing size scaling, structural features, and core-hollow transition phenomena.

Contribution

It combines GSC and MC simulations with a coarse-grained model to analyze dendrimer conformations across different generations and solvents, providing new insights into their structural properties.

Findings

Larger dendrimers develop hollow domains away from the core.

Scaling laws for dendrimer size and bond stretching are established.

Dendrimers exhibit dense cores in smaller sizes and hollow regions in larger sizes.

Abstract

Conformations of isolated homo- dendrimers of G=1-7 generations with D=1-6 spacers have been studied in the good and poor solvents, as well as across the coil-to-globule transition, by means of a version of the Gaussian self-consistent (GSC) method and Monte Carlo (MC) simulation in continuous space based on the same coarse-grained model. The latter includes harmonic springs between connected monomers and the pair-wise Lennard-Jones potential with a hard core repulsion. The scaling law for the dendrimer size, the degrees of bond stretching and steric congestion, as well as the radial density, static structure factor, and asphericity have been analysed. It is also confirmed that while smaller dendrimers have a dense core, larger ones develop a hollow domain at some separation from the centre.