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

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 Cu/Epoxy 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.