Neural-network approach to modeling liquid crystals in complex confinement.

Finding the structure of a confined liquid crystal is a difficult task since both the density and order parameter profiles are nonuniform. Starting from a microscopic model and density-functional theory, one has to either (i) solve a nonlinear, integral Euler-Lagrange equation, or (ii) perform a direct multidimensional free energy minimization. The traditional implementations of both approaches are computationally expensive and plagued with convergence problems. Here, as an alternative, we introduce an unsupervised variant of the multilayer perceptron (MLP) artificial neural network for minimizing the free energy of a fluid of hard nonspherical particles confined between planar substrates of variable penetrability. We then test our algorithm by comparing its results for the structure (density-orientation profiles) and equilibrium free energy with those obtained by standard iterative solution of the Euler-Lagrange equations and with Monte Carlo simulation results. Very good agreement is found and the MLP method proves competitively fast, flexible, and refinable. Furthermore, it can be readily generalized to the richer experimental patterned-substrate geometries that are now experimentally realizable but very problematic to conventional theoretical treatments.

Independent control of polar and azimuthal anchoring.

Monte Carlo simulation, experiment, and continuum theory are used to examine the anchoring exhibited by a nematic liquid crystal at a patterned substrate comprising a periodic array of rectangles that, respectively, promote vertical and planar alignment. It is shown that the easy axis and effective anchoring energy promoted by such surfaces can be readily controlled by adjusting the design of the pattern. The calculations reveal rich behavior: for strong anchoring, as exhibited by the simulated system, for rectangle ratios ≥2 the nematic aligns in the direction of the long edge of the rectangles, the azimuthal anchoring coefficient changing with pattern shape. In weak anchoring scenarios, however, including our experimental systems, preferential anchoring is degenerate between the two rectangle diagonals. Bistability between diagonally aligned and edge-aligned arrangement is predicted for intermediate combinations of anchoring coefficient and system length scale.

Competing alignments of nematic liquid crystals on square-patterned substrates.

A theoretical analysis is presented of a nematic liquid crystal confined between substrates patterned with squares that promote vertical and planar alignment. Two approaches are used to elucidate the behavior across a wide range of length scales: Monte Carlo simulation of hard particles and Frank-Oseen continuum theory. Both approaches predict bistable degenerate azimuthal alignment in the bulk along the edges of the squares; the continuum calculation additionally reveals the possibility of an anchoring transition to diagonal alignment if the polar anchoring energy associated with the pattern is sufficiently weak. Unlike the striped systems previously analyzed, the Monte Carlo simulations suggest that there is no "bridging" transition for sufficiently thin cells. The extent to which these geometrically patterned systems resemble topographically patterned substrates, such as square wells, is also discussed.

Nematic liquid-crystal alignment on stripe-patterned substrates.

Here, we use molecular simulation to consider the behavior of a thin nematic film confined between two identical nanopatterned substrates. Using patterns involving alternating stripes of homeotropic-favoring and homogeneous-favoring substrates, we investigate the influence of the relative stripe width and the film thickness. From this, we show that the polar anchoring angle can be varied continuously from planar to homeotropic by appropriate tuning of these parameters. For very thin films with equal stripe widths, we observe orientational bridging, the surface patterning being written in domains which traverse the nematic film. This dual-bridging-domain arrangement breaks down with increase in film thickness, however, being replaced by a single tilted monodomain. Strong azimuthal anchoring in the plane of the stripe boundaries is observed for all systems.

Simulation and theory of hybrid aligned liquid crystal films.

We present a study of the effects of nanoconfinement on a system of hard Gaussian overlap particles interacting with planar substrates through the hard-needle-wall potential, extending earlier work by two of us [D. J. Cleaver and P. I. C. Teixeira, Chem. Phys. Lett. 338, 1 (2001)]. Here, we consider the case of hybrid films, where one of the substrates induces strongly homeotropic anchoring, while the other favors either weakly homeotropic or planar anchoring. These systems are investigated using both Monte Carlo simulation and density-functional theory, the latter implemented at the level of Onsager's second-virial approximation with Parsons-Lee rescaling. The orientational structure is found to change either continuously or discontinuously depending on substrate separation, in agreement with earlier predictions by others. The theory is seen to perform well in spite of its simplicity, predicting the positional and orientational structure seen in simulations even for small particle elongations.