Using PRISM theory and molecular simulations to understand the complex interplay of copolymer sequence and architecture on assembly in polymer solutions

In this talk I will present our recent work using molecular dynamics (MD) simulations and PRISM theory aimed at understanding effects of non-linear polymer architecture and sequence on structure and thermodynamics within polymer solutions. I will focus on amphiphilic copolymer solutions and show how copolymer architecture (linear, bottle brush, cyclic), sequence (diblock, triblock) and composition impact assembled micelle structure (i.e. shape, size, aggregation number) and thermodynamics (i.e. critical micelle concentration, disorder to order transition). I will also discuss how we use PRISM theory and MD simulations in a synergistic and sequential manner to screen through this large polymer design space to achieve our desired structure and thermodynamics in these polymer solutions.