Lebwohl-Lasher Model Research Articles

Test of universality at first order phase transitions: The Lebwohl-Lasher model.

Finite size scaling for a first order phase transition, where a continuous symmetry is broken, is tested using an approximation of Gaussian probability distributions with a phenomenological "degeneracy" factor. Predictions are compared to the data from Monte Carlo simulations of the Lebwohl-Lasher model on L × L × L simple cubic lattices. The data show that the intersection of the fourth-order cumulant of the order parameter for different lattice sizes can be expressed in terms of the relative degeneracy q = 4π of the ordered and disordered phases. This result further supports the concept of universality at first order transitions developed recently.

Effect of quantum dots on the phase behavior and order of 8CB liquid crystal

We experimentally investigate the impact of surface functionalized hydrophobic core-shell CdSe/ZnS quantum dots on the phase behavior and order of the host liquid crystal compound 4-cyano-4'-octylbiphenyl (8CB) by means of polarized optical microscopy, polarized micro-Raman spectroscopy and X-ray diffraction. The orientational order of the nanocomposite system is probed by means of birefringence measurements as a function of temperature and mass fraction of the quantum dots. The dispersion quality of the dopant in the samples, partial-aggregation phenomena and/or nanoparticle organization give rise to non-monotonic variation of the probed thermodynamic quantities. A critical dopant mass fraction above which the nematic phase becomes paranematic is evidenced. A phenomenological model accounts for phase separation effects and a qualitative interpretation of the experimental results. The impact of nanoparticles on the macroscopic nematic order is discussed in the frame of a random anisotropy Lebwohl-Lasher model.

Tensor network renormalization study on the crossover in classical Heisenberg and RP^{2} models in two dimensions.

We study the classical two-dimensional RP^{2} and Heisenberg models, using the tensor-network renormalization (TNR) method. The determination of the phase diagram of these models has been challenging and controversial due to the very large correlation lengths at low temperatures. The finite-size spectrum of the transfer matrix obtained by TNR is useful in identifying the conformal field theory describing a possible critical point. Our results indicate that the ultraviolet fixed point for the Heisenberg model and the ferromagnetic RP^{2} model in the zero-temperature limit corresponds to a conformal field theory with central charge c=2, in agreement with two independent would-be Nambu-Goldstone modes. On the other hand, the ultraviolet fixed point in the zero-temperature limit for the antiferromagnetic Lebwohl-Lasher model, which is a variant of the RP^{2} model, seems to have a larger central charge. This is consistent with c=4 expected from the effective SO(5) symmetry. At T>0, the convergence of the spectrum is not good in both the Heisenberg and ferromagnetic RP^{2} models. Moreover, there seems to be no appropriate candidate of conformal field theory matching the spectrum, which shows the effective central charge c∼1.9. These suggest that both models have a single disordered phase at finite temperatures, although the ferromagnetic RP^{2} model exhibits a strong crossover at the temperature where the dissociation of Z_{2} vortices has been reported.

Phase behavior of the generalized chiral Lebwohl-Lasher model in bulk and confinement.

One of the simplest models that is used to study the isotropic-nematic tranition in liquid crystalline systems is the Lebwohl-Lasher model. Several extensions of this model further enhanced its applicability. We combine two of these extensions (a generalization and the inclusion of a chiral term) and study the phase behavior and the nature of phase transitions of the resulting generalized chiral Lebwohl-Lasher model using Monte Carlo simulations. We find that the type (and even the existence) of the transition depends on the combination of the width of the interaction potential, the strength of the chiral part of the interaction, and the geometry of the system. As well, the pitch of the cholesteric bulk phase changes on approaching the phase transition if the interaction width differs from the one of the original Lebwohl-Lasher model. Thus, we identify parameter combinations that allow one to tune the properties of the ordered phase and the nature of the order-disorder transition.

Monte Carlo Simulations of Biaxial Molecules Near Hard Wall

A system of optimal biaxial molecules placed at the sites of a cubic lattice is studied in an extended Lebwohl-Lasher model. Molecules interact only with their nearest neighbors through the pair potential that depends on the molecule orientations. It is known that in the homogeneous system there is a direct second-order transition from the isotropic to the biaxial nematic phase, but properties of confined systems are less known. In the present paper the lattice has periodic boundary conditions in the X and Y directions and it has two walls with planar anchoring, perpendicular to the Z direction. We have investigated the model using Monte Carlo simulations on $N_x \times N_y \times N_z$ lattices, $N_x = N_y = 10, 16$, $N_z$ from 3 to 19, with and without assuming mirror symmetry. This study is complementary to the statistical description of hard spheroplatelets near a hard wall by Kapanowski and Abram [Phys. Rev. E 89, 062503 (2014)]. The temperature dependence of the order-parameter profiles between walls is calculated for many wall separations. For large wall separations there are the surface layers with biaxial ordering at both walls (4-5 lattice constants wide) and beyond the surface layers the order parameters have values as in the homogeneous system. For small wall separations the isotropic-biaxial transition is shifted and the surface layers are thinner. Above the isotropic-biaxial transition the preferable orientations in both surface layers can be different. It is interesting that planar anchoring for biaxial molecules leads to the uniaxial interactions at the wall. As a result we get the planar Lebwohl-Lasher model with additional (biaxial) interactions with the neighbors from the second layer, where the Kosterlitz-Thouless transition is present.

Absence of nematic quasi-long-range order in two-dimensional liquid crystals with three director components

The Lebwohl–Lasher model describes the isotropic–nematic transition in liquid crystals. In two dimensions, where its continuous symmetry cannot break spontaneously, it is investigated numerically since decades to verify, in particular, the conjecture of a topological transition leading to a nematic phase with quasi-long-range order. We use scale invariant scattering theory to exactly determine the renormalization group fixed points in the general case of N director components (RP N−1 model), which yields the Lebwohl–Lasher model for N = 3. For N > 2 we show the absence of quasi-long-range order and the presence of a zero temperature critical point in the universality class of the O(N(N + 1)/2 − 1) model. For N = 2 the fixed point equations yield the Berezinskii–Kosterlitz–Thouless transition required by the correspondence RP 1 ∼ O(2).

Ordering kinetics of canted and uniform states in nematic liquid crystals

We undertake a comprehensive Monte Carlo (MC) study of the ordering kinetics in nematic liquid crystals (NLCs) in 3 dimensions by performing deep quenches from the isotropic (T > T c ) to the nematic (T < T c ) phase. The inter-molecular potential between the nematogens, represented by continuous O(3) spins with inversion symmetry, is accurately mimicked by the generalised Lebwohl Lasher (GLL) model. It incorporates second- and fourth-order Legendre interactions, and their relative interaction strength is λ. For , we observe canted morphologies with a λ-dependent angle of tilt between the neighbouring rod-like molecules. For , the molecules align to yield uniform states. The coarsening morphologies obey generalized dynamical scaling in the two regimes, but the scaling function is not robust with respect to λ. The structure factor tail in the canted regime follows the Porod law: , implying that the coarsening dynamics is due to the annihilation of interfacial defects. This is unexpected, as the GLL model is characterised by a continuous order parameter. The uniform regime on the other hand, exhibits the expected generalized Porod decay: , characteristic of scattering from string defects. Finally, the domain growth obeys the Lifshitz-Allen-Cahn law: for all values of λ. Our results for the novel canted regime are relevant for a large class of systems with orientational ordering, e.g., active matter, membranes, LC elastomers, etc. We hope that our work triggers off stimulating investigations in them.

Modulated structures in a Lebwohl–Lasher model with chiral interactions

We consider a Lebwohl–Lasher lattice model with nematic directors restricted to point along p planar directions. This XY Lebwohl–Lasher system is the nematic analogue of the standard p-state clock model. We then include chiral interactions, and introduce a chiral p-state nematic clock model. The statistical problem is formulated as a discrete non-linear map on a Cayley tree. The attractors of this map correspond to the physical solutions deep in the interior of the tree. It is possible to observe uniform and periodic structures, depending on temperature and a parameter of chirality. We find many different chiral nematic phases, and point out the effects of temperature and chirality on the modulation associated with these structures.

Monte Carlo Study of Slot-waveguide Liquid Crystal Phase Shifters

We present detailed Monte Carlo simulations of a simple model of a nematic liquid crystal slot waveguide shifter, investigating the effect of an applied electric external field. The simulations are based on the Lebwohl-Lasher lattice spin model with boundary conditions chosen to mimic the planar alignment as in Silicon Organic Hybrid waveguides and the homeotropic anchoring appropriate for Polydimethylsiloxane polymer walls. The external field is modeled by adding a term to the Hamiltonian which describes its coupling to the mesogenic molecules. We have investigated the effect of the external field on the optical transmission and the ordering across the cell.

Phase transition dynamics and stochastic resonance in topologically confined nematic liquid crystals

Topological defects resulted from boundary constraints in confined liquid crystals have attracted extensive research interests. In this paper, we use numerical simulation to study the phase transition dynamics in the context of stochastic resonance in a bistable liquid crystal device containing defects. This device is made of nematic liquid crystals confined in a shallow square well, and is described by the planar Lebwohl-Lasher model. The stochastic phase transition processes of the system in the presence of a weak oscillating potential is simulated using an over-damped Langevin dynamics. Our simulation results reveal that, depending on system size, the phase transition may follow two distinct pathways: in small systems the pre-existing defect structures at the corners hold until the last stage and there is no newly formed defect point in the bulk during the phase transition, In large systems new defect points appear spontaneously in the bulk and eventually merge with the pre-existing defects at the corners. For both transition pathways stochastic resonance can be observed, but show dramatic difference in their responses to the boundary anchoring strength. In small systems we observe a "sticky-boundary" effect for a certain range of anchoring strength in which the phase transition gets stuck and stochastic resonance becomes de-activated. Our work demonstrates the dynamical interplay among defects, noises, and boundary conditions in confined liquid crystals.

Time correlation functions in the Lebwohl-Lasher model of liquid crystals.

Time correlation functions in the Lebwohl-Lasher model of nematic liquid crystals are studied using theory and molecular dynamics simulations. In particular, the autocorrelation functions of angular momentum and nematic director fluctuations are calculated in the long-wavelength limit. The constitutive relations for the hydrodynamic currents are derived using a standard procedure based on non-negativity of the entropy production. The continuity equations are then linearized and solved to calculate the correlation functions. We find that the transverse angular momentum fluctuations are coupled to the director fluctuations and are both propagative. The propagative nature of the fluctuations suppresses the anticipated hydrodynamic long-time tails in the single-particle autocorrelation functions. The fluctuations in the isotropic phase are, however, diffusive, leading to t^{-d/2} long-time tails in d spatial dimensions. The Frank elastic constant measured using the time correlation functions are in good agreement with previously reported results.

Multiscale approach to nematic liquid crystals via statistical field theory.

We propose an approach to a multiscale problem in the theory of thermotropic uniaxial nematics based on the method of statistical field theory. This approach enables us to relate the coefficients A, B, C, L_{1}, and L_{2} of the Landau-de Gennes free energy for the isotropic-nematic phase transition to the parameters of a molecular model of uniaxial nematics, which we take to be a lattice gas model of nematogenic molecules interacting via a short-ranged potential. We obtain general constraints on the temperature and volume fraction of nematogens for the Landau-de Gennes theory to be stable against molecular orientation fluctuations at quartic order. In particular, for the case of a fully occupied lattice, we compute the values of the isotropic-nematic transition temperature and the order parameter discontinuity predicted by (i) a continuum approximation of the nearest-neighbor Lebwohl-Lasher model and (ii) a Lebwohl-Lasher-type model with a nematogenic interaction of finite range. We find that the predictions of (i) are in reasonably good agreement with known results of Monte Carlo simulation.

Order-disorder transition in active nematic: A lattice model study

We introduce a lattice model for active nematic composed of self-propelled apolar particles, study its different ordering states in the density-temperature parameter space, and compare with the corresponding equilibrium model. The active particles interact with their neighbours within the framework of the Lebwohl-Lasher model, and move anisotropically along their orientation to an unoccupied nearest neighbour lattice site. An interplay of the activity, thermal fluctuations and density gives rise distinct states in the system. For a fixed temperature, the active nematic shows a disordered isotropic state, a locally ordered inhomogeneous mixed state, and bistability between the inhomogeneous mixed and a homogeneous globally ordered state in different density regime. In the low temperature regime, the isotropic to the inhomogeneous mixed state transition occurs with a jump in the order parameter at a density less than the corresponding equilibrium disorder-order transition density. Our analytical calculations justify the shift in the transition density and the jump in the order parameter. We construct the phase diagram of the active nematic in the density-temperature plane.

Liquid crystal channel waveguides: A computer simulation of the application of transversal external fields

ABSTRACTWe present detailed Monte Carlo simulations of a simple model of a nematic liquid crystal channel waveguide investigating the effect of an applied electric external field. The simulations are based on the Lebwohl-Lasher lattice spin model with boundary conditions chosen to mimic the homeotropic anchoring appropriate for PDMS polymer walls. The external field is modeled by adding an additional term to the Hamiltonian which describes its coupling to the mesogenic molecules. We have investigated the effect of the external field on the optical transmission and the ordering across the cell.

From molecular to continuum modelling of bistable liquid crystal devices

ABSTRACTWe study nematic equilibria on a square with tangent Dirichlet conditions on the edges, in three different modelling frameworks: (i) the off-lattice Hard Gaussian Overlap and Gay–Berne models; (ii) the lattice-based Lebwohl–Lasher model; and the (iii) two-dimensional Landau-de Gennes model. We compare the modelling predictions, identify regimes of agreement and in the Landau-de Gennes case, find up to 21 different equilibria. Of these, two are physically stable.

Spontaneous chiral symmetry breaking in collective active motion.

Chiral symmetry breaking is ubiquitous in biological systems, from DNA to bacterial suspensions. A key unresolved problem is how chiral structures may spontaneously emerge from achiral interactions. We study a simple model of active swimmers in three dimensions that effectively incorporates hydrodynamic interactions. We perform large-scale molecular dynamics simulations (up to 10(6) particles) and find long-lived metastable collective states that exhibit chiral organization although the interactions are achiral. We elucidate under which conditions these chiral states will emerge and grow to large scales. To explore the complex phase space available to the system, we perform nonequilibrium quenches on a one-dimensional Lebwohl-Lasher model with periodic boundary conditions to study the likelihood of formation of chiral structures.

Elastic response and phase behavior in binary liquid crystal mixtures.

Utilizing density-of-states simulations, we perform a full mapping of the phase behavior and elastic responses of binary liquid crystalline mixtures represented by the multicomponent Lebwohl-Lasher model. Our techniques are able to characterize the complete phase diagram, including nematic-nematic phase separation predicted by mean-field theories, but previously not observed in simulations. Mapping this phase diagram permits detailed study of elastic properties across the miscible nematic region. Importantly, we observe for the first time local phase separation and disordering driven by the application of small linear perturbations near the transition temperature and more significantly through nonlinear stresses. These findings are of key importance in systems of blended nematics which contain particulate inclusions, or are otherwise confined.

Existence of a line of critical points in a two-dimensional Lebwohl Lasher model

Controversy regarding transitions in systems with global symmetry group O(3) has attracted the attention of researchers and the detailed nature of this transition is still not well understood. As an example of such a system in this paper we have studied a two-dimensional Lebwohl Lasher model, using the Wolff cluster algorithm. Though we have not been able to reach any definitive conclusions regarding the order present in the system, from finite size scaling analysis, hyperscaling relations and the behavior of the correlation function we have obtained strong indications regarding the presence of quasi-long range order and the existence of a line of critical points in our system.

Liquid Crystal Channel Waveguides: A Monte Carlo Investigation of the Ordering

We present detailed Monte Carlo (MC) simulations of a nematic cell with homeotropic boundary conditions at the four confining surfaces. The simulations are based on the Lebwohl-Lasher lattice spin model with boundary conditions chosen to mimic the cell anchoring. We have investigated the model using a standard Metropolis Monte Carlo method to study the optical transmission and the ordering through the cell.

Capillary and winding transitions in a confined cholesteric liquid crystal.

We consider a Lebwohl-Lasher model of chiral particles confined in a planar cell (slit pore) under different boundary conditions, and solve it using mean-field theory. The phase behaviour of the system with respect to temperature and pore width is studied. Two phenomena are observed: (i) an isotropic-cholesteric transition, which exhibits an oscillatory structure with respect to pore width, and (ii) an infinite set of winding transitions caused by commensuration effects between cholesteric pitch and pore width. The latter transitions have been predicted and analysed by other authors for cholesterics confined in a fixed pore and subjected to an external field promoting the uniaxial nematic phase; here we induce winding transitions solely from geometry by changing the pore width at zero external field (a setup recently explored in atomic-force microscopy experiments). In contrast with previous studies, we obtain the phase diagram in the temperature vs. pore width plane, including the isotropic-cholesteric transition, the winding transitions and their complex relationship. In particular, the structure of winding transitions terminates at the capillary isotropic-cholesteric transition via triple points where the confined isotropic phase coexists with two cholesterics with different helix indices. For symmetric and asymmetric monostable plate anchorings the phase diagrams are qualitatively similar.