Hydrodynamic Self-Consistent Field Theory for Inhomogeneous Polymer Melts

We study the phase behavior of diblock copolymers in presence of an external electric field. We employ self-consistent field theory and treat the relevant Maxwell equation as an additional self-consistent equation. Because we do not treat the electric field perturbatively, we can examine its effects even when its magnitude is large. The electric field couples to the system's morphology only through the difference between the dielectric constants of the two blocks. We find tha...

This paper concerns the analytic structure of the self-consistent field theory (SCFT) energy functional of multicomponent block copolymer systems which contain more than two chemically distinct blocks. The SCFT has enjoyed considered success and wide usage in investigation of the complex phase behavior of block copolymers. It is well-known that the physical solutions of the SCFT equations are saddle points, however, the analytic structure of the SCFT energy functional has rec...

This work presents a general and unified theory describing block copolymer self-assembly in the presence of free surfaces and nanoparticles in the context of Self-Consistent Filed Theory. Specifically, the derived theory applies to free and tethered polymer chains, nanoparticles of any shape, arbitrary non-uniform surface energies and grafting densities, and takes into account a possible formation of triple-junction points (e.g., polymer-air-substrate). One of the main ingred...

A generalized self-consistent field approach for polymer networks with fixed topology is developed. It is shown that the theory reproduces the localization of crosslinks which is characteristic for gels. The theory is then used to study the order-disorder transition in regular networks of endlinked diblock copolymers. Compared to diblock copolymer melts, the transition is shifted towards lower values of the incompatibility parameter $\chi$ (the Flory- Huggins parameter). More...

We present a hybrid simulation method which allows one to study the dynamical evolution of self-assembling (co)polymer solutions in the presence of hydrodynamic interactions. The method combines an established dynamic density functional theory for polymers that accounts for the nonlocal character of chain dynamics at the level of the Rouse model, the external potential dynamics (EPD) model, with an established Navier-Stokes solver, the Lattice Boltzmann (LB) method. We apply ...

The flow behaviors of polymer melt composed of short chains with ten beads between parallel plates are simulated by using a hybrid method of molecular dynamics and computational fluid dynamics. Three problems are solved: creep motion under a constant shear stress and its recovery motion after removing the stress, pressure-driven flows, and the flows in rapidly oscillating plates. In the creep/recovery problem, the delayed elastic deformation in the creep motion and evident el...

We present numerical calculations of lamellar phases of di-block copolymers (BCP) confined between two surfaces, where the top surface is flat and the bottom one is corrugated. The corrugated substrate is assumed to have a single $q$-mode of lateral undulations with a wavenumber q_s and amplitude R. We focus on the effects of substrate roughness, parameterized by the dimensionless quantity, q_sR, on the relative stability between parallel and perpendicular orientations of the...

We have developed a new multiscale simulation technique to investigate history-dependent flow behavior of entangled polymer melt, using a smoothed particle hydrodynamics simulation with microscopic simulators that account for the dynamics of entangled polymers acting on each fluid element. The multiscale simulation technique is applied to entangled polymer melt flow around a circular obstacle in a two-dimensional periodic system. It is found that the strain-rate history-depen...

Disordered hyperuniform (DHU) systems are recently discovered exotic states of matter, where (normalized) large-scale density fluctuations are completely suppressed as in crystals, even though the systems are isotropic and lack conventional long-range order. Despite recent success, realizing such systems using bottom-up approaches remains challenging. Here, we study the large-scale behavior of neat melts of linear diblock copolymers using large-cell self-consistent field theo...

Block copolymer (BCP) melt assembly has been the subject of decades of study, with focus largely on self-organized spatial patterns of periodically-ordered segment density. In this study, we demonstrate that underlying these otherwise well-known composition profiles (i.e. ordered lamella, cylinders, spheres and networks) are generic and heterogeneous patterns of segment orientation that couple strongly to morphology, even in the absence of specific factors that promote intra-...