Molecular modeling in confined polymer and biomembrane systems

Abstract

The computational study of soft materials under confinement for bio- and nanotechnology still poses significantchallenges but has come a long way in the last decade. It is possible to realistically model and understand the fundamentalmechanisms which are at play if soft materials are confined to nanometer dimensions. Here, we present several recentexamples of such studies. Thin polymer films are abundantly used as friction modifiers or steric stabilizers. We show howsystematic modeling can shed light on the interplay between entropic and energetic interactions. Thin glassy films arecritical for the success of nanolithography. For that we have to understand the effect of confinement on the glass transitionbehavior in order to guarantee the stability and integrity of the lithographic masks. Simulations aim to understand the fundamental differences in the densities of states of glass formers in bulk and under confinement. With the advent of bionanotechnology the structure and phase behavior of lipid membranes as models for cellular membranes at the nano scale length is of importance due to implications in understanding the role of the lipids in biochemical membrane processes.

Keywords

• molecular simulation
• confinement
• soft materials