Computational Studies to Design Block Polymers for Thermal Conductivity Applications

Block copolymers are macromolecules (polymers) are composed of two or more chemically distinct polymer segments/monomers. Linear diblock copolymer melts’ phase behavior is well established from past theory, simulations, and experiments. The four main morphologies accessed by linear diblock copolymers include lamellar, cylindrical, gyroid, and spherical domains; these morphologies can be achieved through control of the interactions of the two or more chemically distinct segments or monomers as well as composition. In this poster, I will share my contributions to a larger scale project being conducted in Prof. Arthi Jayaraman’s lab at University of Delaware. The project goal is linking design of block copolymers synthesized in our experimental collaborator Prof. Brent Sumerlin’s lab at the University of Florida to observed morphologies. These predictions come from both theory (especially Self-Consistent Field Theory or SCFT) by Dr. Sojung Park and complementary simulations from my work and fellow graduate student Tristan Myers. By understanding how the interactions between the monomer chemistries and composition of the monomer chemistries in the polymer impact morphology (i.e., domain shapes and chain conformations within each domain) we can identify those designs and conditions (e.g., temperature) that yield structural arrangements that are known to increase thermal conductivity.