Molecularly derived mesoscale modeling of an epoxy/Cu interface (part III*): Interface roughness

This paper addresses use of coarse-grained mesoscale model to look at angle dependencies in an epoxy-copper (I) oxide interface in order to understand roughness effects on adhesion. The parameterization of the coarse-grained beads were previously parameterized from the molecular level [1-3] for the same polymer and copper oxide interface. Roughness was investigated in two ways: applying a zigzag interface to the interface separation simulation, and separating the interface using differing angles. When compared, both methods reduce to the similar energy trends. In addition, the effect moisture on the interface was compared for the rough and smooth interfaces.