Computer simulation of liquid crystals

A review is presented of molecular and mesoscopic computer simulations of liquid crystalline systems. Molecular simulation approaches applied to such systems are described and the key findings for bulk phase behaviour are reported. Following this, recently developed lattice Boltzmann (LB) approaches to the mesoscale modelling of nemato-dynamics are reviewed. The article concludes with a discussion of possible areas for future development in this field.</p

The role of attractive interactions in rod-sphere mixtures

We present a computer simulation study of binary mixtures of prolate Gay-Berne particles and Lennard-Jones spheres. Results are presented for three such rod-sphere systems which differ from each other only in the interaction between unlike particles. Both the mixing-demixing behavior and the transitions between the isotropic and any liquid crystalline phases are studied for each system, as a function of temperature and concentration ratio. For systems which show macroscopic demixing, the rod-sphere interaction is shown to give direct control over interfacial anchoring properties, giving rise to the possibility of micellar phase formation in the case of homeotropic anchoring. Additionally, it is shown that on incorporating high concentrations of spheres into a system of rods with weak demixing properties, microphase-separated structures can be induced, including bicontinuous and lamellar arrangements.</p

Seeding of the nematic-isotropic phase transition by an electric field

In this paper, 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. 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 cells 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, stable nematic-isotropic coexistence is predicted, the thickness of the nematic region being controllable by alteration of the applied voltage.</p

A lattice spring model of heterogeneous materials with plasticity

A three-dimensional lattice spring model of a heterogeneous material is presented. For small deformations, the model is shown to recover the governing equations for an isotropic elastic medium. The model gives reasonable agreement with theoretical predictions for the elastic fields generated by a spherical inclusion, although for small particle sizes the discretization of the underlying lattice causes some departures from the predicted values. Plasticity is introduced by decreasing the elastic moduli locally whilst maintaining stress continuity. Results are presented for a spherical inclusion in a plastic matrix and are found to be in good agreement with the predictions of Wilner (1988 J. Mech. Phys. Solids 36 141-65).</p

On the Possibility of Optical Unification in Heterotic Strings

Recently J. Giedt discussed a mechanism, entitled optical unification, whereby string scale unification is facilitated via exotic matter with intermediate scale mass. This mechanism guarantees that a virtual MSSM unification below the string scale is extrapolated from the running of gauge couplings upward from M_Z^o when an intermediate scale desert is assumed. In this letter we explore the possibility of optical unification within the context of weakly coupled heterotic strings. In particular, we investigate this for models of free fermionic construction containing the NAHE set of basis vectors. This class is of particular interest for optical unification, because it provides a standard hypercharge embedding within SO(10), giving the standard k_Y = 5/3 hypercharge level, which was shown necessary for optical unification. We present a NAHE model for which the set of exotic SU(3)_C triplet/anti-triplet pairs, SU(2)_L doublets, and non-Abelian singlets with hypercharge offers the possibility of optical unification. Whether this model can realize optical unification is conditional upon these exotics not receiving Fayet-Iliopoulos (FI) scale masses when a flat direction of scalar vacuum expectation values is non-perturbatively chosen to cancel the FI D-term, xi, generated by the anomalous U(1)-breaking Green-Schwarz-Dine-Seiberg-Wittten mechanism. A study of perturbative flat directions and their phenomenological implications for this model is underway. This paper is a product of the NFS Research Experiences for Undergraduates and the NSF High School Summer Science Research programs at Baylor University.Comment: 16 pages. Standard Late

Entropy-driven formation of the gyroid cubic phase

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 both on compression of an isotropic configuration and on expansion of a smectic A bilayer arrangement. For the latter case, it is possible identify the steps by which the topological transformation from non-intersecting planes to fully interpenetrating, periodic networks takes place</p

Using particle shape to induce tilted and bistable liquid crystal anchoring

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 behaviours are captured, including tilted anchoring and homeotropic-planar bistability. These macroscopic behaviours are all achieved through appropriate tuning of the microscopics of the HGO-substrate interaction, based upon non-additive descriptions for the HGO-substrate shape parameter.</p

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

Coulomb blockade in silicon based structures at temperatures up to 50 K

Coulomb blockade has been observed in the current-voltage characteristics of structures fabricated in silicon germanium delta-doped material at temperatures up to 50 K. This is consistent with the estimated effective tunnel capacitance of 10 aF which is significantly smaller than the reported capacitances of tunnel junctions made from Al or GaAs/AlGaAs heterostructures

Free Fermionic Heterotic Model Building and Root Systems

We consider an alternative derivation of the GSO Projection in the free fermionic construction of the weakly coupled heterotic string in terms of root systems, as well as the interpretation of the GSO Projection in this picture. We then present an algorithm to systematically and efficiently generate input sets (i.e. basis vectors) in order to study Landscape statistics with minimal computational cost. For example, the improvement at order 6 is approximately 10^{-13} over a traditional brute force approach, and improvement increases with order. We then consider an example of statistics on a relatively simple class of models.Comment: Standard Latex, 12 page