Single chain in mean field simulation of semiflexible polymers

Abstract

Single chain in mean field (SCMF) simulation is a recently emerging tool which is efficient for the simulation of nanostructured polymeric materials. In this approach, Monte Carlo simulation is performed with the adoption of soft potential which is based on the field equations of self-consistent field theory (SCFT). It is generally accepted that SCMF incorporates fluctuations into the SCFT and thus it stands in between the particle-based simulation and field-based simulation. In this presentation, I will start from the introduction of SCMF including the fundamental formulation using discrete chain SCFT. In its actual implementation, the chain configurations are instantaneously updated while the fields are quasi-instantaneously updated. As a model system, we choose block copolymers in thin film morphology to study the influence of neutral and preferential walls to the domain alignment and chain end distribution. We also develop SCMF simulation of semiflexible polymer chains by adopting angle dependent potential in both bead-spring and freely-jointed chain model. Our results reveal that stiffer chains promote self-assembly of polymers into ordered structures. For the thin film confined within neutral walls, the surface-perpendicular lamellar phase turns out to become more stable as the chain stiffness increases.