Phase transition path and formation of stable and metastable structures in self-assembled rod-coil block copolymers*

By applying the string method with the self-consistent field theory to the polymeric system with chain rigidity, we aim to develop effective methods to investigate order-order phase transition kinetics, including the minimum energy pathways, the emergence of various metastable states and their dependence on these pathways. By designing different initialization procedures of the "string", we focus on studying the epitaxial relationship between distinct phases, the nucleation details including the shape, size of the critical nucleus and nucleation barrier, and the stability of the metastable states. Furthermore, we develop effective numerical algorithms to deal with chain rigidity. In this way, we expect to realize the design and regulation of the kinetic pathways to complex spherical packing phases, multiply continuous networks and complex mesophases combined with liquid crystal orientation effect. The developed theoretical method is expected to understand the phase transition pathways and kinetics regarding complex self-assembled networks and liquid crystalline phases, thus providing guidance for the design and fabrication of high performace and functional materials.