Competing Alignments of Nematic Liquid Crystals on Square Patterned Substrates

A theoretical analysis is presented of a nematic liquid crystal confined between substrates pat- terned with squares that promote vertical and planar alignment. Two approaches are used to eluci- date 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 possi- bility 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.Comment: 11 pages, 12 figure

Coarse-grained simulation of amphiphilic self-assembly

We present a computer simulation study of amphiphilic self assembly performed using a computationally efficient single-site model based on Gay-Berne and Lennard-Jones particles. Molecular dynamics simulations of these systems show that free self-assembly of micellar, bilayer and inverse micelle arrangements can be readily achieved for a single model parameterisation. This self-assembly is predominantly driven by the anisotropy of the amphiphile-solvent interaction, amphiphile-amphiphile interactions being found to be of secondary importance. While amphiphile concentration is the main determinant of phase stability, molecular parameters such as headgroup size and interaction strength also have measurable affects on system properties. </p

Ordering of Oblate Hard Particles between Hybrid Penetrable Walls.

We report a Monte Carlo (MC) simulation study of a model discotic liquid crystal (DLC) confined between hybrid walls with controllable penetrability. The model consists of oblate hard Gaussian overlap (HGO) particles. Particle-substrate interactions are modeled as follows: each substrate sees a particle as a disc of zero thickness and diameter D less than or equal to that of the actual particle, σ0, embedded inside the particle and located halfway along, and perpendicular to, its minor axis. This allows us to control the anchoring properties of the substrates, from planar (edge-on) for D ≈ 0 to homeotropic (face-on) for D ≈ σ0, which can be done independently at either substrate. Depending on the values of Ds ≡ D/σ0 at the top (D s t ) and bottom (D s b ) substrates, we find domains in (D s b , D s t ) space in which particle alignment is uniform planar (UP), is uniform homeotropic (UH), or varies linearly from planar at one substrate to homeotropic at the other (Lin). These domains are separated by regions of bistability (P-Lin and H-Lin), which appear to be wider than for prolate HGOs, and there may be also a small tristable (P-H-Lin) region. Results are compared with the predictions of density functional theory, implemented at the level of Onsager's second-virial approximation with Parsons-Lee rescaling. As in the case of symmetric confinement studied previously, the agreement between theory and simulation is substantially less good than for prolate HGOs: in particular, for the investigated substrate separation L = 6σ0, the Lin configuration is never predicted. These discrepancies are likely a consequence of the fact that Onsager's theory is less accurate for discs than for rods

Classification of the chiral Z2XZ2 fermionic models in the heterotic superstring

The first particle physics observable whose origin may be sought in string theory is the triple replication of the matter generations. The class of Z2XZ2 orbifolds of six dimensional compactified tori, that have been most widely studied in the free fermionic formulation, correlate the family triplication with the existence of three twisted sectors in this class. In this work we seek an improved understanding of the geometrical origin of the three generation free fermionic models. Using fermionic and orbifold techniques we classify the Z2XZ2 orbifold with symmetric shifts on six dimensional compactified internal manifolds. We show that perturbative three generation models are not obtained in the case of Z2XZ2 orbifolds with symmetric shifts on complex tori, and that the perturbative three generation models in this class necessarily employ an asymmetric shift. We present a class of three generation models in which the SO(10) gauge symmetry cannot be broken perturbatively, while preserving the Standard Model matter content. We discuss the potential implications of the asymmetric shift for strong-weak coupling duality and moduli stabilization. We show that the freedom in the modular invariant phases in the N=1 vacua that control the chiral content, can be interpreted as vacuum expectation values of background fields of the underlying N=4 theory, whose dynamical components are projected out by the Z2-fermionic projections. In this class of vacua the chiral content of the models is determined by the underlying N=4 mother theory.Comment: 36 pages. Standard LaTe

Self-assembly of twisted, multi-sheet aggregates

Hierarchical self-assembly underpins much of the diversity of form and function seen in soft systems, yet the pathways by which they achieve their final form are not always straightforward – intermediate steps, kinetic effects and finite sizes of aggregates all influence the self-assembly pathways of these systems. In this paper, we use molecular dynamics simulations of binary mixtures of spheres and ellipsoidal discs to investigate the self-assembly of anisotropic aggregates with internal structures. Through this, the full aggregation pathways of spontaneously chiral, multi-bilayer and multi-layer assemblies have been tracked and characterised via a semi-qualitative analysis. This includes the unambiguous identification of first-, second- and third-generation hierarchical assemblies within a single simulation. Given the significant challenge of tracking full aggregation pathways in experimental systems, our findings strongly support the notion that molecular simulation has much to contribute to improving our understanding of hierarchical self-assembling systems

Self-assembly and entropic effects in pear-shaped colloid systems. II. Depletion attraction of pear-shaped particles in a hard-sphere solvent

We consider depletion effects of a pear-shaped colloidal particle in a hard-sphere solvent for two different model realizations of the pear-shaped colloidal particle. The two models are the pear hard Gaussian overlap (PHGO) particles and the hard pears of revolution (HPR). The motivation for this study is to provide a microscopic understanding for the substantially different mesoscopic self-assembly properties of these pear-shaped colloids, in dense suspensions, that have been reported in the previous studies. This is done by determining their differing depletion attractions via Monte Carlo simulations of PHGO and HPR particles in a pool of hard spheres and comparing them with excluded volume calculations of numerically obtained ideal configurations on the microscopic level. While the HPR model behaves as predicted by the analysis of excluded volumes, the PHGO model showcases a preference for splay between neighboring particles, which can be attributed to the special non-additive characteristics of the PHGO contact function. Lastly, we propose a potentially experimentally realizable pear-shaped particle model, the non-additive hard pear of revolution model, which is based on the HPR model but also features non-additive traits similar to those of PHGO particles to mimic their depletion behavior

Self-assembly and entropic effects in pear-shaped colloid systems. I. Shape sensitivity of bilayer phases in colloidal pear-shaped particle systems

The role of particle shape in self-assembly processes is a double-edged sword. On the one hand, particle shape and particle elongation are often considered the most fundamental determinants of soft matter structure formation. On the other hand, structure formation is often highly sensitive to details of shape. Here, we address the question of particle shape sensitivity for the self-assembly of hard pear-shaped particles by studying two models for this system: (a) the pear hard Gaussian overlap (PHGO) and (b) the hard pears of revolution (HPR) model. Hard pear-shaped particles, given by the PHGO model, are known to form a bicontinuous gyroid phase spontaneously. However, this model does not replicate an additive object perfectly and, hence, varies slightly in shape from a “true” pear-shape. Therefore, we investigate in the first part of this series the stability of the gyroid phase in pear-shaped particle systems. We show, based on the HPR phase diagram, that the gyroid phase does not form in pears with such a “true” hard pear-shaped potential. Moreover, we acquire first indications from the HPR and PHGO pair-correlation functions that the formation of the gyroid is probably attributed to the small non-additive properties of the PHGO potential

Purely entropic self-assembly of the bicontinuous Ia3̅d gyroid phase in equilibrium hard-pear systems

We investigate a model of hard pear-shaped particles which forms the bicontinuous Ia3d structure by entropic self-assembly, extending the previous observations of Barmes et al. (2003 Phys. Rev. E 68, 021708. (doi:10.1103/PhysRevE.68.021708)) and Ellison et al. (2006 Phys. Rev. Lett. 97, 237801. (doi:10.1103/PhysRevLett.97.237801)). We specifically provide the complete phase diagram of this system, with global density and particle shape as the two variable parameters, incorporating the gyroid phase as well as disordered isotropic, smectic and nematic phases. The phase diagram is obtained by two methods, one being a compression–decompression study and the other being a continuous change of the particle shape parameter at constant density. Additionally, we probe the mechanism by which interdigitating sheets of pears in these systems create surfaces with negative Gauss curvature, which is needed to form the gyroid minimal surface. This is achieved by the use of Voronoi tessellation, whereby both the shape and volume of Voronoi cells can be assessed in regard to the local Gauss curvature of the gyroid minimal surface. Through this, we show that the mechanisms prevalent in this entropy-driven system differ from those found in systems which form gyroid structures in nature (lipid bilayers) and from synthesized materials (di-block copolymers) and where the formation of the gyroid is enthalpically driven. We further argue that the gyroid phase formed in these systems is a realization of a modulated splay-bend phase in which the conventional nematic has been predicted to be destabilized at the mesoscale due to molecular-scale coupling of polar and orientational degrees of freedo

Initial Systematic Investigations of the Landscape of Low Layer NAHE Extensions

The discovery that the number of physically consistent string vacua is on the order of 10^500 has prompted several statistical studies of string phenomenology. Contained here is one such study that focuses on the Weakly Coupled Free Fermionic Heterotic String (WCFFHS) formalism. Presented are systematic extensions of the well-known NAHE (Nanopoulos, Antoniadis, Hagelin, Ellis) set of basis vectors, which have been shown to produce phenomenologically realistic models. Statistics related to the number of U(1)'s, gauge group factors, non-Abelian singlets, ST SUSYs, as well as the gauge groups themselve are discussed for the full range of models produced as well as models containing GUT groups only. Prior results of other large-scale investigations are compared with these regarding the aforementioned quantities. Statistical coupling between the gauge groups and the number of ST SUSYs is also discussed, and it was found that for order-3 extensions there are more models with enhanced ST SUSY when there is an exceptional group present. Also discussed are some three-generation GUT models found in the data sets. These models are unique because they come from basis vectors which still have a geometric interpretation -- there are no "rank-cuts" in these models.Comment: 65 Pages, 31 Tables, 31 Figure

Thermal hysteresis and seeding of twisted fibers formed by achiral discotic particles

In this paper, molecular dynamics simulations of simple disc-shaped particles are used to investigate the free self-assembly of defect-free fibers. Depending on the choice of particle shape and interaction strength, the formed fibers are reproducibly either straight or, for reasons of packing efficiency, spontaneously chiral. As they grow radially, increasing stresses cause chiral fibers to untwist either continuously or via morphological rearrangement. It is also found that, due to the kinetics of fiber initiation, the isotropic solution has to be significantly supercooled before aggregation takes place. As a result, the thermal hysteresis of one formed fiber extends to 13.9% of the formation temperature. In the presence of a three-thread seed cluster of 15 particles, however, monotonic fiber growth is observed 9.3% above the normal formation temperature. Thus, as in many experimental systems, it is the kinetic pathway, rather than the thermodynamic stability of the final assembly, that dominates the observed behavior