Supramolecular Polymerization of a Pyrene-Substituted Diamide and Its Ensemble of Kinetically Trapped Configurations

The microscopic characteristics of the kinetic state in supramolecular polymerization must be thoroughly understood to advance the design and synthesis of functional soft materials. This molecular dynamics study provides the same, along with new insights into the monomeric and thermodynamic states, thus addressing the origin of the lag phase. It also describes the minimum free-energy path from the kinetic to the thermodynamic states.