Polymer Adsorption on Curved Surfaces

TL;DR

This study uses multicanonical Monte Carlo simulations to explore how a coarse-grained polymer behaves near an attractive spherical surface, revealing phase diagrams and conformational phases relevant to experimental systems.

Contribution

It provides detailed phase diagrams for polymer conformations near curved surfaces, incorporating energetic and structural analysis, and connects simple models to real experimental systems.

Findings

Constructed phase diagrams for polymer-sphere interactions.

Identified conformational phases using shape parameters.

Results have implications for protein-ligand and nanomaterial design.

Abstract

The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data over a wide range of sphere radius and temperature, we have constructed entire phase diagrams both for non-grafted and end-grafted polymers. For the identification of the conformational phases, we have calculated several energetic and structural observables such as gyration tensor based shape parameters and their fluctuations by canonical statistical analysis. Despite the simplicity of our model, it qualitatively represents in the considered parameter range real systems that are studied in experiments. The work dicussed here could have experimental implications from protein-ligand interactions to designing nano smart materials.