Towards a Computational Workflow for Polymer Melts Based on the Integral Equation Coarse-Graining Method

Atomistic simulations are not close to representing common long chain polymer melts despite access to massively parallel supercomputers. Therefore, multiscale modeling, which combines the atomistic and coarse-grained (CG) methods, are required to study local and global properties of polymer melts. The Integral Equation Coarse-Graining (IECG) method is a promising CG approach that is based on the liquid state theory principles and represents each polymer as one or more blobs. The IECG method affords analytical solutions in the limit of high-density liquids of large macromolecules, where CG is most needed. In this work, we present the factors that determine the computational efficiency of the IECG method and the scalability of the related simulations for various levels of CG. Finally, the implications are discussed for a multiscale workflow that is accompanied with techniques for mapping back and forth between the atomistic and CG descriptions.