# Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent

## TL;DR

This study uses molecular dynamics simulations to explore how solvent and polymer interactions influence adhesion and structure of solvated polymers near silica surfaces, revealing the importance of explicit solvent modeling.

## Contribution

It demonstrates the critical role of solvent in polymer-silica interactions and shows limitations of implicit solvent models in capturing these effects.

## Key findings

- Polymer-surface adhesion varies with polymer and solvent interactions.
- Explicit solvent models are necessary to accurately describe polymer adsorption.
- Polymer chains exhibit significant dynamics and structural modifications near silica surfaces.

## Abstract

Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular dynamics simulations to investigate the nature of the interface between silica surfaces and solvated polymers. We show how differences in the nature of the polymer and the polymer--solvent interactions can lead to drastically different behavior of the polymer--surface adhesion. Comparing explicit and implicit solvent models, we conclude that this effect cannot be fully described in an implicit solvent. We highlight the crucial role of polymer solvation for the adsorption of the polymer chain on the silica surface, the significant dynamics of polymer chains on the surface, and details of the modifications in the structure solvated polymer close to the interface.