A microscopic lattice model for liquid crystal elastomers

We propose a simple coarse-grained lattice model for liquid crystal elastomers and show, through large scale Monte Carlo simulations, that it can reproduce stress–strain, order, light transmission, and other experiments, including temperature effects. We focus both on homogeneously and inhomogeneously crosslinked materials

NMR spectra from Monte Carlo simulations of polymer dispersed liquid crystals

We present the calculation of NMR line shapes, including dynamical effects, of polymer dispersed liquid crystals starting from the Monte Carlo configurations simulated for a lattice spin model. We consider droplets with radial, bipolar, and random boundary conditions and examine to what extent their predicted deuterium NMR spectra differ in the presence of molecular motion

Polymer network-induced ordering in a nematogenic liquid: a Monte Carlo study.

In this Monte Carlo study we investigate molecular ordering in a nematogenic liquid with dispersed polymer networks. The polymer network fibers are assumed to have rough surface morphology resulting in a partial randomness in anchoring conditions, while the fiber direction is assumed to be well defined. In particular, we focus on the loss of long-range aligning capability of the network when the degree of disorder in anchoring is increased. This process is monitored by calculating relevant order parameters and the corresponding ${}^{2}\mathrm{H}$ nuclear magnetic resonance spectra, showing that the aligning ability of the network is lost only for completely disordering anchoring conditions. Moreover, above the nematic-isotropic transition temperature surface-induced paranematic order is detected. In addition, for perfectly smooth fiber surfaces with homeotropic anchoring conditions topological line defects can be observed

Dynamical and field effects in polymer-dispersed liquid crystals: monte carlo simulations of NMR spectra

We analyze the dynamical aspects of molecular ordering in nematic droplets with radial and bipolar boundary conditions---as encountered in polymer-dispersed liquid crystals---by calculating and interpreting the corresponding ${}^{2}\mathrm{H}$ NMR spectra. In particular, we focus on effects of molecular motion such as fluctuations of molecular long axes and translational diffusion, and on external field ordering effects. As in our previous paper [Phys. Rev. E 60, 4219 (1999)], where field effects were not considered, equilibrium configurations inside nematic droplets are obtained from Monte Carlo simulations of the Lebwohl-Lasher lattice spin model

Nematics with dispersed polymer fibrils: a Monte Carlo study of the external-field-induced switching.

We present a Monte Carlo study of molecular ordering in nematics with dispersed regular and random arrays of straight and distorted polymer fibrils. We focus on the collective molecular reorientation--the switching--resulting from the competing aligning effects of fibrils and of a progressively applied transversal external field, and for straight fibrils identify structural Fréedericksz and saturation transitions. The role of fibril topography in the switching is monitored by simulating electric capacitance Slightly distorted fibrils are shown to give a sharper switching at a lower threshold

Numerical study of surface-induced reorientation and smectic layering in a nematic liquid crystal

Surface-induced profiles of both nematic and smectic order parameters in a nematic liquid crystal, ranging from an orienting substrate to "infinity", were evaluated numerically on base of an extended Landau theory. In order to obtain a smooth behavior of the solutions at "infinity" a boundary energy functional was derived by linearizing the Landau energy around its equilibrium solutions. We find that the intrinsic wave number of the smectic structure, which plays the role of a coupling between nematic and smectic order, strongly influences the director reorientation. Whereas the smectic order is rapidly decaying when moving away from the surface, the uniaxial nematic order parameter shows an oscillatory behavior close to the substrate, accompanied by a non-zero local biaxiality.Comment: LaTeX, 17 pages, with 4 postscript figure

Tunability of the elastocaloric response in main-chain liquid crystalline elastomers

Materials exhibiting a large caloric effect could lead to the development of a new generation of heat-management technologies that will have better energy efficiency and be potentially more environmentally friendly. The focus of caloric materials investigations has shifted recently from solid-state materials towards soft materials, such as liquid crystals and liquid crystalline elastomers. It has been shown recently that a large electrocaloric effect exceeding 6 K can be observed in smectic liquid crystals. Here, we report on a significant elastocaloric response observed by direct elastocaloric measurements in main-chain liquid crystal elastomers. It is demonstrated that the character of the nematic to paranematic/isotropic transition can be tuned from the supercritical regime towards the first-order regime, by decreasing the density of crosslinkers. In the latter case, the latent heat additionally enhances the elastocaloric response. Our results indicate that a significant elastocaloric response is present in main-chain liquid crystalline elastomers, driven by stress fields much smaller than in solid elastocaloric materials. Therefore, elastocaloric soft materials can potentially play a significant role as active cooling/heating elements in the development of new heat-management devices

External and intrinsic anchoring in nematic liquid crystals: A Monte Carlo study

We present a Monte Carlo study of external surface anchoring in nematic cells with partially disordered solid substrates, as well as of intrinsic anchoring at free nematic interfaces. The simulations are based on the simple hexagonal lattice model with a spatially anisotropic intermolecular potential. We estimate the corresponding extrapolation length $b$ by imposing an elastic deformation in a hybrid cell-like nematic sample. Our estimates for $b$ increase with increasing surface disorder and are essentially temperature--independent. Experimental values of $b$ are approached only when both the coupling of nematic molecules with the substrate and the anisotropy of nematic--nematic interactions are weak.Comment: Revisions primarily in section I

Theory and simulation of the nematic zenithal anchoring coefficient

Combining molecular simulation, Onsager theory and the elastic description of nematic liquid crystals, we study the dependence of the nematic liquid crystal elastic constants and the zenithal surface anchoring coefficient on the value of the bulk order parameter

Defect structures and torque on an elongated colloidal particle immersed in a liquid crystal host

Combining molecular dynamics and Monte Carlo simulation we study defect structures around an elongated colloidal particle embedded in a nematic liquid crystal host. By studying nematic ordering near the particle and the disclination core region we are able to examine the defect core structure and the difference between two simulation techniques. In addition, we also study the torque on a particle tilted with respect to the director, and modification of this torque when the particle is close to the cell wall