Hydrodynamic Self-Consistent Field Theory for Inhomogeneous Polymer Melts

Cell dynamics simulation is used to investigate the phase behavior of block copolymer/homopolymer mixture subjected to a steady shear flow. Phase transitions occur from transverse to parallel and then to perpendicular lamellar structure with an increase of shear rate and this is the result of interaction between the shear flow and the concentration fluctuation. Rheological properties, such as normal stress differences and shear viscosity, are all closely related with the dire...

In this paper, we develop and investigate numerical methods for the self-consistent field theory (SCFT) of liquid crystalline polymers. Both the Flory-Huggins interaction potential and the Maier-Saupe orientational interaction are considered, enabling simultaneous exploration of microphase separation and liquid crystalline order in these systems. The main challenge in numerically solving this complex system lies in solving 6-dimensional (3D spatial + 2D orientation + 1D time)...

We consider the micellization of block copolymers in solution, employing self consistent field theory with an additional constraint that permits the examination of intermediate structures. From the information for an isolated micelle (structure, binding energy, free energy) we describe how the global thermodynamics of these systems can be obtained, which can be used to build a realistic phase diagram; the role of translational entropy must be addressed in this regard.

We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system is connected to a number of microscopic systems through the velocity gradient tensor, stress tensor and temperature. At the macroscopic level, in addition to the momentum balance equation, we consider the energy balance equation, where heat generation plays an important role not ...

The flow of amorphous solids results from a combination of elastic deformation and local structural rearrangements, which induce non-local elastic deformations. These elements are incorporated into a mechanically-consistent mesoscopic model of interacting elastoplastic blocks. We investigate the specific case of channel flow with numerical simulations, paying particular attention to situations of strong confinement. We find that the simple picture of plastic events embedded i...

The phase behaviour of blends of ABC triblock and ac diblock copolymers is examined using self-consistent field theory. Several equilibrium lamellar structures are observed, depending on the volume fraction of the diblocks, phi_2, the monomer interactions, and the degrees of polymerization of the copolymers. For segregations just above the order-disorder transition the triblocks and diblocks mix together to form centrosymmetric lamellae. As the segregation is increased the tr...

The derivation of density functional energies from the random phase approximation of self-consistent mean field theory is generalized and applied to a binary blend of diblock copolymers and homopolymers. A nonlocal transformation is incorporated into the density functional model prior to the strong segregation extrapolation step employed by Uneyama and Doi. The transformation affords a systematic parameterization of the free energy that preserves key structural features such ...

The phase behavior of symmetric diblock copolymers under three-dimensional (3D) soft confinement is investigated using the self-consistent field theory. The soft confinement is realized in binary blends composed AB diblock copolymers and C homopolymers, where the copolymers self-assemble to form a droplet embedded in the homopolymer matrix. The phase behavior of the confined block copolymers is regulated by the degree of confinement and the selectivity of the homopolymers, re...

We present a self-consistent field theory (SCFT) study of spherical micelle formation in a blend of poly(styrene-butadiene) diblocks and homopolystyrene. The micelle core radii, corona thicknesses and critical micelle concentrations are calculated as functions of the polymer molecular weights and the composition of the diblocks. Our results are compared with an earlier scaling theory and with X-ray scattering data. The agreement between self-consistent field theory and experi...

We develop a theory to describe the reorientation phenomena in the lamellar phase of block copolymer melt under reciprocating shear flow. We show that similar to the steady-shear, the oscillating flow anisotropically suppresses fluctuations and gives rise to the parallel-perpendicular orientation transition. The experimentally observed high-frequency reverse transition is explained in terms of interaction between the melt and the shear-cell walls.