RESUMEN
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.
RESUMEN
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.
RESUMEN
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.
RESUMEN
We investigate, by molecular dynamics simulation, the behaviour of discotic particles in a solvent of Lennard-Jones spheres. When chromonic disc-sphere interactions are imposed on these systems, three regimes of self-assembly are observed. At moderate temperatures, numerous short threads of discs develop, but these threads remain isolated from one another. Quenching to low temperatures, alternatively, causes all of the discs to floc into a single extended aggregate which typically comprises several distinct sections and contains numerous packing defects. For a narrow temperature range between these regimes, however, defect-free chiral fibres are found to freely self-assemble. The spontaneous chirality of these fibres results from frustration between the hexagonal packing and interdigitation of neighbouring threads, the pitch being set by the particle shape. This demonstration of aggregate-wide chirality emerging owing to packing alone is pertinent to many biological and synthetic hierarchically self-assembling systems.
RESUMEN
We present a generalization of the modified smooth particle hydrodynamics simulation technique capable of simulating static and dynamic liquid crystalline behavior. This generalization is then implemented in the context of the Qian-Sheng description of nematodynamics. To test the method, we first use it to simulate switching in both a Fréedericksz setup and a chiral hybrid aligned nematic cell. In both cases, the results obtained give excellent agreement with previously published results. We then apply the technique in a three-dimensional simulation of the switching dynamics of the post aligned bistable nematic device.
RESUMEN
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.
RESUMEN
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.
RESUMEN
We use a relatively simple continuum model to investigate the effects of dielectric inhomogeneity within confined liquid-crystal cells. Specifically, we consider, in planar, cylindrical, and spherical geometries, the stability of a nematic-isotropic interface subject to an applied voltage when the nematic liquid crystal has a positive dielectric anisotropy. Depending on the magnitude of this voltage, the temperature, and the geometry of the cell, the nematic region may shrink until the material is completely isotropic within the cell, grow until the nematic phase fills the cell, or, in certain geometries, coexist with the isotropic phase. For planar geometry, no coexistence is found, but we are able to give analytical expressions for the critical voltage for an electric-field-induced phase transition as well as the critical wetting layer thickness for arbitrary applied voltage. In cells with cylindrical and spherical geometries, however, locally stable nematic-isotropic coexistence is predicted, the thickness of the nematic region being controllable by alteration of the applied voltage.
RESUMEN
We show, by computer simulation, that tapered or pear-shaped particles, interacting through purely repulsive interactions, can freely self-assemble to form the three-dimensionally periodic, gyroid cubic phase. The Ia3d gyroid cubic phase is formed by these particles on both compression of an isotropic configuration and expansion of a smectic A bilayer arrangement. For the latter case, it is possible to identify the steps by which the topological transformation from nonintersecting planes to fully interpenetrating, periodic networks takes place.
RESUMEN
We use Monte Carlo simulations of hard Gaussian overlap (HGO) particles symmetrically confined in slab geometry to investigate the role of particle-substrate interactions on liquid crystalline anchoring. Despite the restriction here to purely steric interactions and smooth substrates, a range of behaviors are captured, including tilted anchoring and homeotropic-planar bistability. These macroscopic behaviors are all achieved through appropriate tuning of the microscopics of the HGO-substrate interaction, based upon nonadditive descriptions for the HGO-substrate shape parameter.
RESUMEN
We present a study of the effects of confinement on a system of hard Gaussian overlap particles interacting with planar substrates through the hard-needle-wall potential. Using geometrical arguments to calculate the molecular volume absorbed at the substrates, we show that both planar and homeotropic arrangements can be obtained using this model. Monte Carlo simulations are then used to perform a systematic study of the model's behavior as a function of the system density and the hard-needle-wall interaction parameter. As well as showing the homeotropic to planar anchoring transition, the anchoring phase diagrams computed from these simulations indicate regions of bistability. This bistable behavior is examined further through the explicit simulation of field-induced two-way switching between the two arrangements.
RESUMEN
We report results obtained from Monte Carlo simulations investigating mesophase formation in two model systems of hard pear-shaped particles. The first model considered is a hard variant of the truncated Stone-expansion model previously shown to form nematic and smectic mesophases when embedded within a 12-6 Gay-Berne-like potential [R. Berardi, M. Ricci, and C. Zannoni, ChemPhysChem 7, 443 (2001)]. When stripped of its attractive interactions, however, this system is found to lose its liquid crystalline phases. For particles of length to breadth ratio k=3, glassy behavior is seen at high pressures, whereas for k=5 several bi- layerlike domains are seen, with high intradomain order but little interdomain orientational correlation. For the second model, which uses a parametric shape parameter based on the generalized Gay-Berne formalism, results are presented for particles with elongation k=3, 4, and 5. Here, the systems with k=3 and 4 fail to display orientationally ordered phases, but the system with k=5 shows isotropic, nematic and, unusual for a hard-particle model, interdigitated smectic A2 phases.