Dispersion and orientation patterns in nanorod-infused polymer melts.

Introducing nanorods into a polymeric matrix can enhance the physical and mechanical properties of the resulting material. In this paper, we focus on understanding the dispersion and orientation patterns of nanorods in an unentangled polymer melt, particularly as a function of nanorod concentration, using molecular dynamics simulations. The system is comprised of flexible polymer chains and multi-thread nanorods that are equilibrated in the NPT ensemble. All interactions are purely repulsive except for those between polymers and rods. Results with attractive vs repulsive polymer-rod interactions are compared and contrasted. The concentration of rods has a direct impact on the phase behavior of the system. At lower concentrations, rods phase separate into nematic clusters, whereas at higher concentrations more isotropic and less structured rod configurations are observed. A detailed examination of the conformation of the polymer chains near the rod surface shows extension of the chains along the director of the rods (especially within clusters). The dispersion and orientation of the nanorods are a result of the competition between depletion entropic forces responsible for the formation of rod clusters, the enthalpic effects that improve mixing of rods and polymer, and entropic losses of polymers interpenetrating rod clusters.

Polymer margination in uniform shear flows.

We address the issue of polymer margination (migration towards surfaces) in uniform shear flows through extensive LBMD (lattice-Boltzmann molecular dynamics) simulations. In particular we consider the effect of monomer size, a on the chain's overall margination tendency for chains of length N = 16, 32 monomers in flows at multiple shear rates [small gamma, Greek, dot above]. We observed higher margination of chains with larger radii monomers in comparison to smaller radii monomer chains of the same length N. We quantify this effect by considering various measures such as the distribution of the maximum extent of the chain into the channel bulk, zm, distribution of its center of mass in the direction normal to the surface, zc and the distributions of the chain's radius of gyration in directions parallel and perpendicular to the surface i.e. Rx, Ry and Rz respectively.

Holographic thermalization, stability of anti-de sitter space, and the Fermi-Pasta-Ulam paradox.

For a real massless scalar field in general relativity with a negative cosmological constant, we uncover a large class of spherically symmetric initial conditions that are close to anti-de Sitter space (AdS) but whose numerical evolution does not result in black hole formation. According to the AdS/conformal field theory (CFT) dictionary, these bulk solutions are dual to states of a strongly interacting boundary CFT that fail to thermalize at late times. Furthermore, as these states are not stationary, they define dynamical CFT configurations that do not equilibrate. We develop a two-time-scale perturbative formalism that captures both direct and inverse cascades of energy and agrees with our fully nonlinear evolutions in the appropriate regime. We also show that this formalism admits a large class of quasiperiodic solutions. Finally, we demonstrate a striking parallel between the dynamics of AdS and the classic Fermi-Pasta-Ulam-Tsingou problem.

Anisotropic thermal conduction in a polymer liquid subjected to shear flow.

Flow-induced anisotropic thermal conduction in a polymer liquid is studied using force Rayleigh scattering. Time-dependent measurements of the complete thermal diffusivity tensor, which includes one off-diagonal and three diagonal components, are reported on an entangled polymer melt subjected to a uniform shear deformation. These data, in conjunction with mechanical measurements of the stress, provide the first direct evidence that the thermal conductivity tensor and the stress tensor are linearly related in a deformed polymer liquid.

Measurement of anisotropic energy transport in flowing polymers by using a holographic technique.

Almost no experimental data exist to test theories for the nonisothermal flow of complex fluids. To provide quantitative tests for newly proposed theories, we have developed a holographic grating technique to study energy transport in an amorphous polymer melt subject to flow. Polyisobutylene with weight-averaged molecular mass of 85 kDa is sheared at a rate of 10 s(-1), and all nonzero components of the thermal conductivity tensor are measured as a function of time, after cessation. Our results are consistent with proposed generalizations to the energy balance for microstructural fluids, including a generalized Fourier's law for anisotropic media. The data are also consistent with a proposed stress-thermal rule for amorphous polymer melts. Confirmation of the universality of these results would allow numerical modelers to make quantitative predictions for the nonisothermal flow of polymer melts.