Single chain in mean field (SCMF) simulation of flexible and semiflexible polymers

Abstract

Single chain in mean field (SCMF) simulation is a recently emerging theoretical framework allowing polymer chains to move under quasi-instantaneously updated self-consistent fields. In this talk, I will explain SCMF simulation of homopolymers and block copolymers using various chain models. The results are quantitatively compared with those of discrete chain self-consistent field theory (DCSCFT). The free energy calculated by thermodynamic integration and the stress calculation enables us to find the equilibrium block copolymer morphologies with high accuracy. With these tools, we systematically show that DCSCFT serves as an intermediate step between SCMF simulation and SCFT. We adopted angle dependent bond potential to simulate semiflexible polymers using bead-spring and freely-jointed chain models. It turns out that the lamellar domain has a tendency to align perpendicular to the surfaces when the chain stiffness is high.