A strategy for modelling mechanochemically induced unzipping and scission of chemical bonds in double-network polymer composite

A molecular mechanics model for covalent and ionic double-network polymer composites was developed in this study to investigate mechanisms of mechanochemically induced unzipping and scission of chemical bonds. Morse potential function was firstly applied to investigate mechanical unzipping of the covalent bonds, and then stress-dependent mechanical energy for the interatomic covalent bonds was discussed. A new mechanochemical model was formulated for describing the mechanically induced ionic bond scissions based on the Morse potential model and equations for electrostatic forces. Based on this newly proposed model, mechanochemical behaviors of several common interatomic interaction types (e.g., A+B−, A2+B2−/A2+2B−/2A+B2− and A3+B3−/A3+3B−/3A+B3−) of the ionic bonds have been quantitatively described and analyzed. Finally, mechanochemical unzipping of the covalent bonds and dissociation of the ionic bonds have been characterized and analyzed based on the molecular mechanics model, which has well predicted the chemical and mechanochemical activations in the covalent and ionic double-network polymer composites.