Coherent States Field Theory Simulations for Supramolecular Multiblock Copolymers

We present simulation results for a binary mixture of telechelic polymers that can reversibly bond to the opposite species to form multi-block copolymers. Traditional auxiliary-field (AF) polymer field theory can neither accurately nor efficiently simulate the telechelic system because of the challenges of counting an infinite number of possible reaction products. Instead, we extend a “coherent states” framework (CS), originally due to Edwards and Freed, to a form that automatically accounts for all reaction products. A previously reported algorithm for simulating CS theories did not converge in ordered block copolymer microphases, so new algorithms were developed for this work. We verify our methods against the classic diblock copolymer system and present new results for the phase behavior of binary telechelic polymer mixtures.