Multiscale DSA simulations for efficient hotspot analysis

In this study, we have investigated how to link ”large-scale simulations with the simplified models” to ”mesoscale simulations with the detailed models.” For the simplified model, we have applied so-called the generalized Ohta-Kawasaki (gOK) model. Our simulation flow was implemented by two steps: 1) parallel computations of block copolymer annealing with the simplified model, 2) detailed analysis of the defects with the SCFT. The local volumetric densities of block copolymers calculated by the simplified models were used as an input for the SCFT. Then the SCFT simulations were performed under the constraints in which the density field was driven to be the one obtained from the simplified model. Using the resultant partition functions, we were able to obtain spatial distributions of the free chain ends and the connection points of the blocks. Note that the chain conformation of block copolymer is an important, but missing component of the simplified models; this multi-scale approach is expected to be useful for further understanding the origin and stability of DSA defects.