Temperature protocols to guide selective self-assembly of competing structures

Abstract

Significance Designing functional materials with switchable properties is a highly sought-after goal in materials science. We investigate the computational design of a multicomponent self-assembly system that can be guided into forming one of two predefined competing structures through simple temperature protocols. Our investigation reveals design constraints that should be observed in order to avoid formation of spurious or chimeric aggregates and to maximize selectivity of the target structure. We demonstrate that temperature protocols can be designed that lead to the formation of either one of the target structures with high selectivity. We discuss the important role played by secondary aggregation products, which we term “vestigial aggregates.”