Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies

The introduction of dynamic bonds in polymeric materials facilitates the emergence new functionalities, such as self-healing capacity. Understanding role molecular structure efficiency process is fundamental to design with improved features. Computational chemistry has emerged a valuable tool for characterization materials. In this work, computational used analyze observed capacity set disulfide-containing polyurethanes and polymethacrylates, including different hard segments bonds. For purpose, recently developed theoretical protocol been used. This based on three parameters: probability generating radicals by cleavage disulfide bond, energetic barrier exchange reaction among disulfides dynamics chains. able qualitatively explain experimental properties these particular, it explains both great performance two lack another two. Besides, can also describe improvement increasing temperature. These results demonstrate robustness usefulness approach analysis prediction Therefore, allows predict will help community development