Boyuan Yu

Copolymers are macromolecules that possess covalently bonded monomers of more than one chemical species. If some of these monomers are amphiphilic, then the polymer is capable of self-assembling into a variety of complex nanostructures when immersed in aqueous solution. Furthermore, the self-assembly behavior can be made even richer through the introduction of ionic monomers. In addition to monomeric chemistry, the precise order of monomers along the polymer chain, referred to as the monomer sequence, also has a significant impact on copolymer properties. Thanks to recent advances in synthetic chemistry, sequence-defined ionic copolymers with precisely controlled neutral and ionic monomer positions can be successfully synthesized, enabling the investigation of sequence-property relations, and promising various applications, including drug delivery, surface coatings, and stimuli-response carriers. Despite such successes in the synthesis of copolymers, many questions must be addressed before their potential can be fully realized, such as how the ionic monomer sequence determines copolymer properties as well as how to design monomer sequences for desired applications. To address these problems, Boyuan's current research focuses on using molecular simulation to understand the structural and kinetic effects of monomer sequence and other parameters, including charge density and salt concentration, on the solution self-assembly behavior of sequence-defined ionic copolymers with the assistance of advanced sampling methods.