Furukawa Electric Review No.56Atomistic Simulation of Polymer Adhesion

Peter Szelestey, Koji Fujimura, Ryo Kokubu, Keiichi Tomizawa, Zoltán Várallyay

Adhesion of polymer and metal is important for various technological products. To investigate adhesion, we developed a computer simulation framework by using atomic level methods for a polyimide-copper interface. Our approach uses force-field Molecular Dynamics (MD) for the nano-scale simulation of the peel process, and Density Functional Theory (DFT) for validation and fitting of parameters.
We computed the peeling force and energy for the detachment of the polymer from metal surface for various loading conditions. Simulation can provide qualitative predictions on the interfacial strength, better understanding of atomic-level processes, and it has the potential to be applied to similar setups with different material compositions.