Simulation studies reflecting the importance of kinetics on block copolymer self-assembly

The self-assembly in polymeric system is one of core principles to many of advanced nanotechnologies. Success of most of these applications utilizing the self-assembly relies on how well one can adjust, and switch the shape, size and arrangement direction of self-assembled structures. Hence, there have been active research efforts on understanding the underlying physical principles controlling the self-assembly, augmented by theoretical and numerical modeling. Complicated interactions and the wide range of length and time scales related with self-assembled structures make theoretical modeling very challenging. Moreover, many systems are in metastable states, thus kinetics, not just thermodynamics, plays a key role for the ability of a polymeric material to self-assemble into a desired state. In this work, we present our efforts on developing powerful simulation approaches capable to describe experimentally-observed microstructures, to predict new mesophases, as well as to provide the kinetic routes between various microphases in block copolymer films. Special efforts are placed on understanding the motion of defects in block copolymer thin films and their interactions, pursuing fully ordered lamellae for its successful application in nanolithography.