Parallel Algorithm for 3D SCF Simulation of Copolymers With Flexible and Rigid Blocks

Numerical SCFT simulations of inhomogeneous polymers at the mesoscale can easily become computationally extremely demanding as the size (spatial resolution) of the simulated 3D system increases, making massively parallel computing a necessity. A new parallel algorithm for large-scale 3D SCFT simulations of rod-coil copolymers with interplay between microphase separation and orientational ordering is presented. For large systems, this algorithm scales well up to 1024 processors, achieving more than 200-fold speedups. While existing SCFT simulations were limited to studying 1D and 2D models, this algorithm is applied to new, intrinsic 3D structures such as a hexagonally arranged columnar morphology that possesses macroscopic chirality arising as a result of spontaneous symmetry breaking.