Simulations of theoretically informed coarse grain models of polymeric systems

Abstract

Simulations of theoretically informed coarse grain models, where the interaction energy is given by a functional of the local density, are discussed in the context of polymeric melts. Two different implementations are presented by addressing two examples. The first relies on a grid-based representation of non-bonded interactions and focuses on the concept of density multiplication in block copolymer lithography. Monte Carlo simulations are used in a high-throughput manner to explore the parameter space, and to identify morphologies amenable to lithographic fabrication. In the second example, which focuses on the order-disorder transition of block copolymers, the constraints imposed by a grid are removed, thereby enabling simulations in arbitrary ensembles and direct calculation of local stresses and free energies.