Understanding Polymer Adhesion: Calculations of Adsorption of Organic Molecules onto Si and SiO$_2$ Surfaces

The adhesion of polymer films onto metal and oxide materials is important for many industrial and technological applications. It is therefore essential to understand the underlying structure and bonding of the polymer and the surface. The aim of this research is to seek methods to improve polymer adhesion by using a multiscale approach. The first step involves the use of density functional calculations to understand the atomic-scale structure and bonding of polymers on surfaces. I will present first-principles results for the adsorption of benzene and related molecules on Si and SiO$_2$ surfaces. I will then discuss how this information will be incorporated into larger scale methods, such as Kinetic Monte Carlo or coarse-graining techniques. This research is supported by a grant from the Finnish Technology Development Agency (TEKES).