Establishment of the coarse grained parameters for epoxy-copper interfacial separation

Atomistic coarse grained parameters were calculated from a non-equilibrium molecular dynamics simulation of the separation of an epoxy-copper interface. The methodology to determine the interaction energy and the equilibrium distance between the interfacial materials at a minimum energy is established. The traction-displacement relations of the separation under the influence of time taken for atomic interaction, displacement step, and molecular size have been studied. The study illustrates that the control of the time step in the molecular dynamics models is important to ensure a proper separation simulation. The result shows close matching with the thermodynamics work of adhesion. An analytical scheme to determine the coarse grained parameters from the relations is discussed. The proposed methodology contributes to the interpretation of interfacial adhesion beyond the continuum framework.