Preparation and dynamic simulation of a hemin reversible associated copolymer with self-healing properties

Abstract A reversible associated copolymer capable of healing at room temperature was constructed using acrylic acid (AA) and hemin as anionic monomers, and methacryloyloxyethyl trimethylammonium chloride (DMC) as the cationic monomer. Through optimization of the synthesis conditions, characterization by 1 HNMR, infrared spectroscopy, ultraviolet-visible spectroscopy, Thermogravimetric analysis, differential scanning calorimetry, and construction of reasonable models for dynamic simulation, the following conclusions were obtained: The introduction of Hemin could convert light energy into heat energy, accelerating the healing of damaged areas; the predicted glass transition temperature value matched well with the experimental value, demonstrating the reliability of the constructed polymer model; the cohesive energy density (CED), dominated by electrostatic interactions, was identified as the key factor in the self-healing mechanism; the study also visually captured the microscopic process of self-healing within the polymer, providing a detailed understanding of the molecular rearrangements that facilitate this process. This work offers valuable insights into the design of reversible associated polymers, contributing to the broader goal of developing functional polymer materials aligned with circular economy principles.