Molecular dynamics simulation of adhesion performance and conformation transition of SAM-modified Cu/Epoxy interface under electric field

Abstract

This work aims to investigate the conformational transition of self-assembled monolayer (SAM) on copper (Cu) under influence of different electrical field strength through molecular dynamics (MD) simulation. The SAM was transited from the lying down to the standing-up conformation when electric field changed from positive to negative strength. With different SAM conformation on Cu, the performance in adhesion between CulEpoxy was also investigated. Epoxy model was incorporated for predicting the adhesive strength between SAM-modified Cu/Epoxy interface by using MD simulation. The results demonstrated SAM with standing up conformation and higher relative surface coverage gave rise to higher adhesive strength between Cu/Epoxy interface. This result provided further physical understanding for selecting the electric field during the SAM assembly process which aimed for the interfacial adhesion promotion application.