Charge-induced conformational changes of dendrimers

TL;DR

This study uses computer simulations to explore how chargeable monomers influence dendrimer conformations, revealing size expansion and shell-like structures driven by electrostatic interactions and counterions.

Contribution

It provides new insights into the conformational behavior of charged dendrimers, highlighting the effects of Coulomb interactions and counterions on their structure.

Findings

Dendrimers increase in size due to electrostatic repulsion.

Shell-like structures form within the dendrimers.

Bond lengths near the center expand to optimize space usage.

Abstract

We study the effect of chargeable monomers on the conformation of dendrimers of low generation by computer simulations, employing bare Coulomb interactions. The presence of the latter leads to an increase in size of the dendrimer due to a combined effect of electrostatic repulsion and the presence of counterions within the dendrimer, and also enhances a shell-like structure for the monomers of different generations. In the resulting structures the bond-length between monomers, especially near the center, will increase to facilitate a more effective usage of space in the outer-regions of the dendrimer.