Molecular Design of Self-Assembled Monolayer (SAM) Coupling Agent for Reliable Interfaces by Molecular Dynamics Simulation

Abstract

This chapter aims at developing molecular modeling methodology to select a thiol-based self assembly monolayer (SAM) as a coupling agent for achieving a reliable epoxy-copper interfacial adhesion under moisture conditions. Moisture diffusion and interfacial energy is evaluated using molecular dynamics simulations. The qualitative agreement of the calculated interfacial energy with the experimental adhesion energy demonstrates that the molecular dynamics method is an effective way in selecting the coupling agent candidates.