Polymers near Metal Surfaces: Selective Adsorption and Global Conformations

TL;DR

This study uses multiscale modeling to investigate how polycarbonate melts interact with nickel surfaces, revealing strong chemisorption at chain ends and resulting in altered melt composition near the metal.

Contribution

It combines quantum chemical calculations with molecular dynamics to accurately model polymer-metal surface interactions, a novel multiscale approach.

Findings

Strong chemisorption of chain ends on nickel surfaces

Significant modification of melt composition near the surface

Validated multiscale modeling approach for polymer-metal interactions

Abstract

We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead spring model is simulated by molecular dynamics (MD) methods with model parameters directly derived from quantum chemical calculations. The surface interactions are parameterized and incorporated by extensive quantum mechanical density functional calculations using the Car-Parrinello method. We find strong chemisorption of chain ends, resulting in significant modifications of the melt composition when compared to an inert wall.