A Computational Model for Surface Welding in Covalent Adaptable Networks Using Finite-Element Analysis

Covalent adaptable network (CAN) polymers can rearrange their macromolecular network by bond exchange reactions (BERs), where an active unit attaches to and then replaces a unit in an existing bond and forms a new bond. When such macromolecular events occur on the interface, they can contribute to surface welding, self-healing, and recycling of thermosetting polymers. In this paper, we study the interfacial welding and failure of CANs involving both interfacial normal and shear stresses. To do this, we incorporate our recently developed multiscale model for surface welding of CANs with a cohesive zone modeling approach in finite-element method (FEM) simulation. The developed FEM paradigm involves a multiscale model predicting the interfacial chain density and fracture energy, which are transferred to a cohesive zone model to establish the surface traction-separation law. The simulations show good agreement with experimental results on the modulus and strength of welded samples. They also provide understanding of the interactions between surface welding and material malleability in determining the final mechanical properties of polymer structures. The developed FEM model can be applied to study other complex welding problems, such as polymer reprocessing with nonregular particle size and shape.