Monte Carlo Simulation of Smectic Liquid Crystals and the Electroclinic Effect: the Role of the Molecular Shape

Using Monte Carlo simulation methods, we explore the role of molecular shape in the phase behavior of liquid crystals and the electroclinic effect. We study a "bent-rod" mesogen shaped like the letter Z, composed of seven soft spheres bonded rigidly together with no intra-molecular degrees of freedom. For strongly angled molecules, we find that steric repulsion alone provides the driving force for a smectic-C phase, even without intermolecular dipole-dipole interactions. For weakly angled (nearly rod-like) molecules, we find a stable smectic-A (SmA) phase and a strong electroclinic effect with a saturation tilt angle of about 19 degrees. In the SmA phase we find evidence of vortex-like point defects. We also observe a field-induced nematic-smectic phase transition.Comment: 10 pages, including 10 postscript figures, uses REVTeX 3.0 and epsf.st

Size effects and dislocation patterning in two-dimensional bending

We perform atomistic Monte Carlo simulations of bending a Lennard-Jones single crystal in two dimensions. Dislocations nucleate only at the free surface as there are no sources in the interior of the sample. When dislocations reach sufficient density, they spontaneously coalesce to nucleate grain boundaries, and the resulting microstructure depends strongly on the initial crystal orientation of the sample. In initial yield, we find a reverse size effect, in which larger samples show a higher scaled bending moment than smaller samples for a given strain and strain rate. This effect is associated with source-limited plasticity and high strain rate relative to dislocation mobility, and the size effect in initial yield disappears when we scale the data to account for strain rate effects. Once dislocations coalesce to form grain boundaries, the size effect reverses and we find that smaller crystals support a higher scaled bending moment than larger crystals. This finding is in qualitative agreement with experimental results. Finally, we observe an instability at the compressed crystal surface that suggests a novel mechanism for the formation of a hillock structure. The hillock is formed when a high angle grain boundary, after absorbing additional dislocations, becomes unstable and folds to form a new crystal grain that protrudes from the free surface.Comment: 15 pages, 8 figure

Distributional Sentence Entailment Using Density Matrices

Categorical compositional distributional model of Coecke et al. (2010) suggests a way to combine grammatical composition of the formal, type logical models with the corpus based, empirical word representations of distributional semantics. This paper contributes to the project by expanding the model to also capture entailment relations. This is achieved by extending the representations of words from points in meaning space to density operators, which are probability distributions on the subspaces of the space. A symmetric measure of similarity and an asymmetric measure of entailment is defined, where lexical entailment is measured using von Neumann entropy, the quantum variant of Kullback-Leibler divergence. Lexical entailment, combined with the composition map on word representations, provides a method to obtain entailment relations on the level of sentences. Truth theoretic and corpus-based examples are provided.Comment: 11 page