Monomer-resolved simulations of cluster-forming dendrimers

TL;DR

This study uses monomer-resolved Monte Carlo simulations to validate coarse-grained models of amphiphilic dendrimers, revealing a transition from a homogeneous fluid to a clustered fluid with complex structures at higher densities.

Contribution

First simulation-based validation of coarse-grained models predicting cluster formation in amphiphilic dendrimers at various densities.

Findings

Homogeneous fluid at low densities

Spontaneous formation of dendrimer clusters at higher densities

Emergence of complex structures at the highest densities

Abstract

We present results of monomer-resolved Monte Carlo simulations for a system of amphiphilic dendrimers of second generation. Our investigations validate a coarse-grained level description based on the zero-density limit effective pair-interactions for low and intermediate densities, which predicted the formation of stable, finite aggregates in the fluid phase. Indeed, we find that these systems form a homogeneous fluid for low densities, which on increasing the density spontaneously transforms into a fluid of clusters of dendrimers. Although these clusters are roughly spherical in nature for intermediate densities, also more complex structures are detected for the highest densities considered.