Design of Aggregate Structures and Molecular Capture by Using Molecular‐Cluster‐Assembly Method

Abstract

Technology for designing functional polymers needs to incorporate biomimetic structures for a new functionality. A simulation method, referred to as “molecular‐cluster‐assembly,” is used to design aggregate structures comprised of oligomers in a bottom‐up manner and predict the capability of molecular capture. Acrylic acid oligomer forms an arched and syndiotactic structure with minimum energy. In accordance with the degree of aggregation, arched oligomers form a constricted structure with a unique channel width. The aggregate structures capture ethylene carbonates (ECs) inside the constricted channel and produce attractive energy between the ECs in host‐guest complexes. The optimum numbers of ECs stably captured are determined when the binding energy at which the guests are captured at the outside wall of the channel exceeds the attractive energy between the guests in the constricted channel.