# Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites

## TL;DR

This paper uses simulations to explore how temperature affects polymer nanocomposites containing nanoparticles.

## Contribution

The study introduces a novel approach to understanding temperature-induced behavior in polymer nanocomposites with varying bare charges.

## Key findings

- Nanocomposites shrink and expel nanoparticles depending on their bare charge.
- Nanoparticles cause richer and more complex behavior in nanocomposites compared to nanogels.
- Strong nanoparticle correlations during shrinkage should be considered in predictive theories.

## Abstract

Nanogels (as well as other polymer networks) can absorb
nanoparticles
that give them new properties and expand their application possibilities.
The resulting hybrid entities constitute a kind of polymer nanocomposites,
which have become an emerging area of research. In this work, coarse-grained
simulations have been used to study how certain properties of these
nanocomposites (size, number of nanoparticles inside, net charge,
and surface potential) change with temperature. Four nanocomposites
with different values of charge anchored to the polymer network (known
as bare charge) were simulated. The degree to which nanocomposites
shrink and expel the particles they contain depends strongly on the
bare charge, which, in turn, could be related to the pH in pH-sensitive
micro- and nanogels. Our results also reveal that nanoparticles are
responsible for nanocomposites exhibiting much richer and more complex
behavior than nanogels. Furthermore, the strong correlations that
nanoparticles experience when the polymer network shrinks should not
be ignored in mean-field theories that try to predict how nanocomposites
behave.