Establishment of the mesoscale parameters for epoxy-copper interfacial separation

Mesoscale parameters, which describe the atomic interactions of the polymer-metal interface at the separation process, are important in the development of a coarse grain model for the interfacial adhesion study. A non-equilibrium molecular dynamics model is established to obtain the traction-displacement relations of the separation of epoxy-copper interfaces. We study three influencing parameters of the relations including dynamics time, displacement increment and model sizes. It illustrates that the displacement rate as related to the dynamics time has to be above a critical value to ensure the separation. The model has been benchmarked by comparing the deduced interaction energy with the thermodynamics work of adhesion reported in literature. An analytical scheme to discern the mesoscale parameters (the interaction energy and the equilibrium distance) from the relations is discussed. The proposed methodology contributes to the multiscale model development of interfacial separation.