Hydrodynamic Self-Consistent Field Theory for Inhomogeneous Polymer Melts

TL;DR

This paper presents a mesoscale simulation technique combining self-consistent field theory with hydrodynamics to study the structure and flow behavior of inhomogeneous polymer melts in complex geometries.

Contribution

It introduces a novel coupled simulation method for inhomogeneous polymer melts under flow, integrating DSCFT with continuum hydrodynamics.

Findings

Surface wetting and shear effects influence lamellae orientation.

Wall-perpendicular lamellae form without flow.

Wall-parallel lamellae emerge at high shear rates.

Abstract

We introduce a mesoscale technique for simulating the structure and rheology of block copolymer melts and blends in hydrodynamic flows. The technique couples dynamic self consistent field theory (DSCFT) with continuum hydrodynamics and flow penalization to simulate polymeric fluid flows in channels of arbitrary geometry. We demonstrate the method by studying phase separation of an ABC triblock copolymer melt in a sub-micron channel with neutral wall wetting conditions. We find that surface wetting effects and shear effects compete, producing wall-perpendicular lamellae in the absence of flow, and wall-parallel lamellae in cases where the shear rate exceeds some critical Weissenberg number.