We employ a lattice-gas extension of the Maier--Saupe model with discrete orientation states to study the phase behavior of a statistical model for biaxial nematogenic units in mean-field theory. The phase behavior of the system is investigated in terms of the strength of isotropic interaction between anisotropic objects, as well as the degree of biaxiality and the concentration of those units. We obtain phase diagrams with isotropic phases and stable biaxial and uniaxial nematic structures, various phase coexistences, many types of critical and multicritical behaviors, such as ordinary vapor-liquid critical points, critical end points and tricritical points, and distinct Landau-like multicritical points. Our results widen the possibilities of relating the phenomenological coefficients of the Landau--de Gennes expansion to microscopic parameters, allowing an improved interpretation of theoretical fittings to experimental data.
The biaxial phase in nematic liquid crystals has been elusive for several decades after its prediction in the 1970s. A recent experimental breakthrough was achieved by Liu et al. [PNAS 113, 10479 (2016)] in a liquid crystalline medium with magnetic nanoparticles (MNPs). They exploited the different length scales of dipolar and magneto-nematic interactions to obtain an equilibrium state where the magnetic moments are at an angle to the nematic director. This tilt introduces a second distinguished direction for orientational ordering or biaxiality in the two-component system. Using coarse-graine…
Inspired by the observations of a remarkably stable biaxial nematic phase [E.v.d. Pol et al., Phys. Rev. Lett. 103, 258301 (2009)], we investigate the effect of size polydispersity on the phase behavior of a suspension of boardlike particles. By means of Onsager theory within the restricted orientation (Zwanzig) model we show that polydispersity induces a novel topology in the phase diagram, with two Landau tetracritical points in between which oblate uniaxial nematic order is favored over the expected prolate order. Additionally, this phenomenon causes the opening of a huge stable biaxiality …
We revisit the classic problem of the structure of the isotropic-nematic interface within Ginzburg-Landau-de Gennes theory, refining previous analytic treatments of biaxiality at the interface. We compare our analysis with numerical results obtained through a highly accurate spectral collocation scheme for the solution of the Landau-Ginzburg-de Gennes equations. In comparison to earlier work, we obtain improved agreement with numerics for both the uniaxial and biaxial profiles, accurate asymptotic results for the decay of biaxial order on both nematic and isotropic sides of the interface and a…
Recent experiments report that the long looked for thermotropic biaxial nematic phase has been finally detected in some thermotropic liquid crystalline systems. Inspired by these experimental observations we concentrate on some elementary theoretical issues concerned with the classical sixth-order Landau-deGennes free energy expansion in terms of the symmetric and traceless tensor order parameter $Q_{αβ}$. In particular, we fully explore the stability of the biaxial nematic phase giving analytical solutions for all distinct classes of the phase diagrams that theory allows. This includes diagra…
We consider a simple Maier-Saupe statistical model with the inclusion of disorder degrees of freedom to mimic the phase diagram of a mixture of rod-like and disc-like molecules. A quenched distribution of shapes leads to the existence of a stable biaxial nematic phase, in qualitative agreement with experimental findings for some ternary lyotropic liquid mixtures. An annealed distribution, however, which is more adequate to liquid mixtures, precludes the stability of this biaxial phase. We then use a two-temperature formalism, and assume a separation of relaxation times, to show that a partial …
Monte Carlo simulation performed on a lattice system of biaxial molecules possessing $D_{2h}$ symmetry and interacting with a second rank anisotropic dispersion potential yields three distinct macroscopic phases depending on the biaxiality of the constituent molecules. The phase diagram of such a system as a function of molecular biaxiality is greatly modified when a transverse dipole is considered to be associated with each molecule so that the symmetry is reduced to $C_{2v}$. Our results indicate the splitting of the Landau point i.e. the point in the phase diagram where a direct transition …
With the aim of investigating the stability conditions of biaxial nematic liquid crystals, we study the effect of adding a non-adsorbing ideal depletant on the phase behavior of colloidal hard boardlike particles. We take into account the presence of the depletant by introducing an effective depletion attraction between a pair of boardlike particles. At fixed depletant fugacity, the stable liquid crystal phase is determined through a mean-field theory with restricted orientations. Interestingly, we predict that for slightly elongated boardlike particles a critical depletant density exists, whe…
We analyze the global phase diagram of a Maier-Saupe lattice model with the inclusion of disorder degrees of freedom to mimic a mixture of oblate and prolate molecules (discs and cylinders). In the neighborhood of a Landau multicritical point, solutions of the statistical problem can be written as a Landau-de Gennes expansion for the free energy. If the disorder degrees of freedom are quenched, we confirm the existence of a biaxial nematic strucure. If orientational and disorder degrees of freedom are allowed to thermalize, this biaxial solution becomes thermodynamically unstable. Also, we use…
The possible symmetries of the biaxial nematic phase are examined against the implications of the presently available experimental results. Contrary to the widespread notion that biaxial nematics have orthorhombic symmetry, our study shows that a monoclinic ($C_{2h}$) symmetry is more likely to be the case for the recently observed phase biaxiality in thermotropic bent-core and calamitc tetrapode nematic systems. The methodology for differentiating between the possible symmetries of the biaxial nematic phase by NMR and by IR spectroscopy measurements is presented in detail. The manifestations …
We use density-functional theory, of the fundamental-measure type, to study the relative stability of the biaxial nematic phase, with respect to non-uniform phases such as smectic and columnar, in fluids made of hard board-like particles with sizes $σ_1>σ_2>σ_3$. A restricted-orientation (Zwanzig) approximation is adopted. Varying the ratio $κ_1=σ_1/σ_2$ while keeping $κ_2=σ_2/σ_3$, we predict phase diagrams for various values of $κ_2$ which include all the uniform phases: isotropic, uniaxial rod- and plate-like nematics, and biaxial nematic. In addition, spinodal instabilities of the uniform …
We study the symmetry and the spatial uniformity of orientational order of the biaxial nematic phase in the light of recent experimental observations of phase biaxiality in thermotropic bent-core and calamitic-tetramer nematics. We present evidence supporting monoclinic symmetry, instead of the usually assumed orthorhombic. We describe the use of deuterium NMR to differentiate between the possible symmetries. We present the spatial aspects of biaxial order in the context of the cluster model, wherein macroscopic biaxiality can result from the field-induced alignment of biaxial and possibly pol…
The phase diagram of a polydisperse mixture of uniaxial rod-like and plate-like hard parallelepipeds is determined for aspect ratios $κ=5$ and 15. All particles have equal volume and polydispersity is introduced in a highly symmetric way. The corresponding binary mixture is known to have a biaxial phase for $κ=15$, but to be unstable against demixing into two uniaxial nematics for $κ=5$. We find that the phase diagram for $κ=15$ is qualitatively similar to that of the binary mixture, regardless the amount of polydispersity, while for $κ=5$ a sufficient amount of polydispersity stabilizes the b…
Phase sequences of the biaxial nematic liquid crystal in the interior of the essential triangle are studied with Wang Landau sampling. The evidence points to the existence of an intermediate unixial phase with low biaxiality in the isotropic to biaxial nematic phase sequence.
We have calculated the phase diagrams of one--component fluids made of five types of biaxial particles differing in their cross sections. The orientation of the principal particle axis is fixed in space, while the second axis is allowed to freely rotate. We have constructed a free-energy density functional based on fundamental--measure theory to study the relative stability of nematic and smectic phases with uniaxial, biaxial and tetratic symmetries. Minimization of the density functional allows us to study the phase behavior of the biaxial particles as a function of the cross-section geometry…
Both uniaxial and biaxial nematic liquid crystals are defined by orientational ordering of their building blocks. While uniaxial nematics only orient the long molecular axis, biaxial order implies local order along three axes. As the natural degree of biaxiality and the associated frame, that can be extracted from the tensorial description of the nematic order, vanishes in the uniaxial phase, we extend the nematic director to a full biaxial frame by making use of a singular value decomposition of the gradient of the director field instead. New defects and degrees of freedom are unveiled and th…
We study a class of models for \sbentcore molecules using low density version of Local Density Functional Theory. Arms of the molecules are modeled using two- and three Gay-Berne (GB) interacting units of uniaxial and biaxial symmetry. Dipole-dipole interactions are taken into account by placing a dipole moment along the ${\mathcal{C}}_2$symmetry axis of the molecule. The main aim of the study is to identify molecular factors that can help stabilizing the biaxial nematic phase. The phase diagrams involving isotropic ($I$), uniaxial ($N_U$) and biaxial ($N_B$) nematic phases are determined at g…
The dipole flexoelectric (FE) polarization in liquid crystals is derived in the thermodynamic limit at small distortions and small density. General microscopic expressions for the FE coefficients are obtained in the case of the uniaxial and biaxial nematic phases composed of C_2v molecules. The expressions involve the one-particle distribution function and the potential energy of two-body short-range interactions. In the case of the biaxial nematic phase, six basic deformations produce FE polarization but there are only five independent FE coefficients.
An intermediate nematic phase is proposed for the interpretation of recent experimental results on phase biaxiality in bent-core nematics. The phase is macroscopically uniaxial but consists of microscopic biaxial, and possibly polar, domains. On applying an electric field the phase exhibits substantial macroscopic biaxial ordering resulting from the collective alignment of the domains. A phenomenological theory is developed for the molecular order in this phase and for its transitions to purely uniaxial and to spontaneously biaxial nematic phases.
The ordering matrix, which was originally introduced by de Gennes, is a well-known mathematical device for describing orientational order of biaxial nematic liquid crystal. In this paper we propose a new interpretation of the ordering matrix. We slightly modify the definition of the ordering matrix and call it the geometric order parameter. The geometric order parameter is a linear transformation which transforms a tensorial quantity of an individual molecule to a tensorial quantity observed at a macroscopic scale. The degree of order is defined as the singular value of the geometric order par…
How change in molecular structure can affect relative stability and structural properties of the twist-bend nematic phase (N$_\text{TB}$)? Here we extend the mean-field model [C. Greco et al., Soft Matter, 2014, 10, 9318] for bent-shaped achiral molecules, to study the influence of arm molecular biaxiality and the value of molecule's bend angle on relative stability of N$_\text{TB}$. In particular we show that by controlling biaxiality of molecule's arms up to four ordered phases can become stable. They involve locally uniaxial and biaxial variants of N$_\text{TB}$, together with the uniaxial …
Biaxial nematic ($N_B$) liquid crystals have been indicated as promising candidates for the design of next-generation displays with novel electro-optical properties and faster switching times. While at the molecular scale their existence is still under debate, experimental evidence, supported by theory and simulation, has unambiguously proved that suitable colloidal particles can indeed form $N_B$ fluids under specific conditions. While this discovery has sparked a widespread interest in the characterisation of the phase behaviour of $N_B$ liquid crystals, significantly less attention has been…
In nematic liquid crystals (NLCs), topological defects of a chiral origin play a role in phase transitions and lead to phase configurations of nontrivial topology, like those in neutron stars and helium in the A-phase. In the biaxial-uniaxial phase transition, the deformation of the orbit, as the order parameter degeneracy of the NLC, connects together an evolution of topological defects, the surface anchoring energy and elastic Frank modui. In this work we estimate the chiral gauge field presentation of the constrained Ladnau-de Gennes theory of the biaxial nematics, which have to explain the…
Thermotropic biaxial nematic phases seem to be rare, but biaxial smectic A phases less so. Here we use molecular field theory to study a simple two-parameter model, with one parameter promoting a biaxial phase and the second promoting smecticity. The theory combines the biaxial Maier-Saupe and McMillan models. We use alternatively the Sonnet-Virga-Durand (SVD) and geometric mean approximations (GMA) to characterize molecular biaxiality by a single parameter. For non-zero smecticity and biaxiality, the model always predicts a ground state biaxial smectic A phase. For a low degree of smectic ord…
We use computer simulations to study the existence and stability of a biaxial nematic $N_b$ phase in systems of hard polyhedral cuboids, triangular prisms, and rhombic platelets, characterized by a long ($L$), medium ($M$), and short ($S$) particle axis. For all three shape families, we find stable $N_b$ states provided the shape is not only close to the so-called dual shape with $M = \sqrt{LS}$ but also sufficiently anisotropic with $L/S>9,11,14, 23$ for rhombi, prisms, and cuboids, respectively, corresponding to anisotropies not considered before. Surprisingly, a direct isotropic-$N_b$ trans…
We consider textures of biaxial nematics confined between two parallel plates. The boundary conformations at the bordering plates are supposed to be identical, the gradients of the order parameter being generally nonzero. We claim that for any texture (including stable uniform order parameter alignment) there exists its counterpart texture which is also a minimum of the gradient elastic energy. Our arguments are based on the topological analysis of the conformation of the order parameter.
Using Landau theory, it is shown that eight phenomenological parameters are needed to describe and distinguish the twelve viscosity coefficients of a biaxial nematic phase, or the five viscosity coefficients of a uniaxial nematic phase. The dependence of the coefficients on the macroscopic uniaxial and biaxial order parameters is established. Since these order parameters are determined by the anisotropies of the dielectric constant, we show that it should be possible to determine values for all eight of the phenomenological parameters of the theory from measurements of the temperature dependen…
Field-induced reorientation of colloidal particles is especially relevant to manipulate the optical properties of a nanomaterial for target applications. We have recently shown that surprisingly feeble external stimuli are able to transform uniaxial nematic liquid crystals (LCs) of cuboidal particles into biaxial nematic LCs. In the light of these results, here we apply an external field that forces the reorientation of colloidal cuboids in nematic LCs and sparks a uniaxial-to-biaxial texture switching. By Dynamic Monte Carlo simulation, we investigate the unsteady-state reorientation dynamics…
Colloidal cuboids have the potential to self-assemble into biaxial liquid crystal phases, which exhibit two independent optical axes. Over the last few decades, several theoretical works predicted the existence of a wide region of the phase diagram where the biaxial nematic phase would be stable, but imposed rather strong constraints on the particle rotational degrees of freedom. In this work, we employ molecular simulation to investigate the impact of size dispersity on the phase behaviour of freely-rotating hard cuboids, here modelled as self-dual-shaped nanoboards. This peculiar anisotropy,…
We extend our previous work on monolayers of uniaxial particles [J. Chem. Phys. 140, 204906 (2014)] to study the effect of particle biaxiality on the phase behavior of liquid-crystal monolayers. Particles are modelled as board-like hard bodies with three different edge lengths $σ_1\geqσ_2\geqσ_3$, and use is made of the restricted-orientation approximation (Zwanzig model). A density-functional formalism based on the fundamental-measure theory is used to calculate phase diagrams for a wide range of values of the largest aspect ratio ($κ_1=σ_1/σ_3\in[1,100]$). We find that particle biaxiality in…
Present work is a theoretical study on the stability of the thermotropic biaxial nematic liquid crystal phase in model systems. Its main aim is to present the phase diagrams of spatially uniform liquid mesophases and to identify the molecular parameters that influence the stability of the biaxial nematic. The diagrams are obtained by means of the Local Density Functional Theory in low density approximation, and the relation between the molecular parameters of the models and macroscopic properties of the system close to the transition point are obtained by means of bifurcation analysis. We cons…
We give a geometric interpretation of the soft elastic deformation modes of nematic elastomers, with explicit examples, for both uniaxial and biaxial nematic order. We show the importance of body rotations in this non-classical elasticity and how the invariance under rotations of the reference and target states gives soft elasticity (the Golubovic and Lubensky theorem). The role of rotations makes the Polar Decomposition Theorem vital for decomposing general deformations into body rotations and symmetric strains. The role of the square roots of tensors is discussed in this context and that of …
Textures (i.e., smooth space non-uniform distributions of the order parameter) in biaxial nematics turned out to be much more difficult and interesting than expected. Scanning the literature we find only a very few publications on this topic. Thus, the immediate motivation of the present paper is to develop a systematic procedure to study, classify and visualize possible textures in biaxial nematics. Based on the elastic energy of a biaxial nematic (written in the most simple form that involves the least number of phenomenological parameters) we derive and solve numerically the Lagrange equati…
We study the influence of fluctuations in molecular shape on the stability of the biaxial nematic phase by generalizing the mean field model of Mulder and Ruijgrok [Physica A {\bf 113}, 145 (1982)]. We limit ourselves to the case when the molecular shape anisotropy, represented by the alignment tensor, is a random variable of an annealed type. A prototype of such behavior can be found in lyotropic systems - a mixture of potassium laurate, 1-decanol, and $D_2O$, where distribution of the micellar shape adjusts to actual equilibrium conditions. Further examples of materials with the biaxial nema…
Nematic liquid crystals possess three different phases: isotropic, uniaxial, and biaxial. The ground state of most nematics is either isotropic or uniaxial, depending on the external temperature. Nevertheless, biaxial domains have been frequently identified, especially close to defects or external surfaces. In this paper we show that any spatially-varying director pattern may be a source of biaxiality. We prove that biaxiality arises naturally whenever the symmetric tensor $\Sb=(\grad \nn)(\grad \nn)^T$ possesses two distinct nonzero eigenvalues. The eigenvalue difference may be used as a meas…
We study the coarsening dynamics of two and three dimensional biaxial nematic liquid crystals, using Langevin dynamics. Unlike previous work, we use a model with no a priori relationship among the three elastic constants associated with director deformations. We find a rich variety of coarsening behavior, including the simulataneous decay of nearly equal populations of the three classes of half-integer disclination lines. The behavior we observed can be understood on the basis of the relative values of the elastic constants and the resulting decay channels of the defects.
Starting from a dynamic tensor model about two second-order tensors, we derive the frame hydrodynamics for the biaxial nematic phase using the Hilbert expansion. The coefficients in the frame model are derived from those in the tensor model. The energy dissipation of the tensor model is maintained in the frame model. The model is reduced to the Ericksen--Leslie model if the biaxial bulk energy minimum of the tensor model is reduced to a uniaxial one.
We introduce shape fluctuations in a liquid-crystalline system by considering an elementary Maier--Saupe lattice model for a mixture of uniaxial and biaxial molecules. Shape variables are treated in the annealed (thermalized) limit. We analyze the thermodynamic properties of this system in terms of temperature $T$, concentration $c$ of intrinsically biaxial molecules, and a parameter $Δ$ associated with the degree of biaxiality of the molecules. At the mean-field level, we use standard techniques of statistical mechanics to draw global phase diagrams, which are shown to display a rich structur…
Lyotropic liquid crystalline quaternary mixtures of potassium laurate (KL), potassium sulphate (K2SO4)/alcohol (n-OH)/water, with the alcohols having different number of carbon atoms in the alkyl chain (n), from 1 octanol to 1-hexadecanol, were investigated by optical techniques (optical microscopy and laser conoscopy). The biaxial nematic phase domain is present in a window of values of n = nKL \pm 2, where nKL = 11 is the number of carbon atoms in the alkyl chain of KL. The biaxial phase domain got smaller and the uniaxial-to-biaxial phase transition temperatures shifted to the relatively hi…
The paradigm of spontaneous symmetry breaking encompasses the breaking of the rotational symmetries $O(3)$ of isotropic space to a discrete subgroup, i.e. a three-dimensional point group. The subgroups form a rich hierarchy and allow for many different phases of matter with orientational order. Such spontaneous symmetry breaking occurs in nematic liquid crystals and a highlight of such anisotropic liquids are the uniaxial and biaxial nematics. Generalizing the familiar uniaxial and biaxial nematics to phases characterized by an arbitrary point group symmetry, referred to as \emph{generalized n…
We apply a recently developed technique to determine adapted coordinates for the sixth degree Landau-deGennes potential, in which the potential is specially simple, to analyze the possibility of a direct transition between the fully symmetric state and a biaxial phase in nematic liquid crystals. {Our results confirm, with simpler computations, results by Allender and Longa.
We calculate the interaction between two spherical colloidal particles embedded in the isotropic phase of a nematogenic liquid. The surface of the particles induces wetting nematic coronas that mediate an elastic interaction. In the weak wetting regime, we obtain exact results for the interaction energy and the texture, showing that defects and biaxiality arise, although they are not topologically required. We evidence rich behaviors, including the possibility of reversible colloidal aggregation and dispersion. Complex anisotropic self-assembled phases might be formed in dense suspensions.
We theoretically study the phase behaviour of monolayers of hard rod-plate mixtures using a fundamental-measure density functional in the restricted-orientation (Zwanzig) approximation. We consider both species to be subject to an attractive potential proportional to the particle contact area on the surface and with adsorption strengths that depend on the species type. Particles have board-like shape, with sizes chosen using a symmetry criterion: same volume and same aspect ratio $κ$. Phase diagrams were calculated for $κ=10$, 20 and 40 and different values of adsorption strengths. For small a…
We present numerical and analytic results for uniaxial and biaxial order at the isotropic-nematic interface within Ginzburg-Landau-de Gennes theory. We study the case where an oblique anchoring condition is imposed asymptotically on the nematic side of the interface, reproducing results of previous work when this condition reduces to planar or homoeotropic anchoring. We construct physically motivated and computationally flexible variational profiles for uniaxial and biaxial order, comparing our variational results to numerical results obtained from a minimization of the Ginzburg-Landau-de Genn…
Influence of an external magnetic field on the nematic-isotropic ($N-I$) phase transition in a dispersion model of nematic liquid crystals, where the molecules are either perfectly uniaxial or biaxial (board-like), has been studied by Monte Carlo simulation. Using multiple histogram reweighting technique and finite size scaling analysis the order of the phase transition, the transition temperature at the thermodynamic limit and the stability limit of the isotropic phase below the transition temperature for different magnetic field strengths have been determined. The magnetic field dependence o…
In the present work, we study minimizers of the Landau-de Gennes free energy in a bounded domain $Ω\subset \mathbb{R}^3$. We prove that at low temperature minimizers do not vanish, even for topologically non-trivial boundary conditions. This is in contrast with a simplified Ginzburg-Landau model for superconductivity studied by Bethuel, Brezis and Hélein. Merging this with an observation of Canevari we obtain, as a corollary, the occurence of biaxial escape: the tensorial order parameter must become strongly biaxial at some point in $Ω$. In particular, while it is known that minimizers cannot …
We calculate the energetic structure of defect cores and propose controlled methods to imprint a nontrivially entangled vortex pair that undergoes non-Abelian vortex reconnection in a biaxial nematic spin-2 condensate. For a singular vortex, we find three superfluid cores in addition to depletion of the condensate density. These exhibit order parameter symmetries that are different from the discrete symmetry of the biaxial nematic phase, forming an interface between the defect and the bulk superfluid. We provide a detailed analysis of phase mixing in the resulting vortex cores and find an inst…
We investigate the phase behavior of colloidal suspensions of board-like particles under the effect of an external field and assess the still disputed occurrence of the biaxial nematic (N$_\text{B}$) liquid crystal phase. The external field promotes the rearrangement of the initial isotropic (I) or uniaxial nematic (N$_\text{U}$) phase and the formation of the N$_\text{B}$ phase. In particular, very weak field strengths are sufficient to spark a direct I-N$_\text{B}$ or N$_\text{U}$-N$_\text{B}$ phase transition at the self-dual shape, where prolate and oblate particle geometries fuse into one…
Equilibrium director structures in two thin hybrid planar films of biaxial nematics are investigated through Markov chain Monte Carlo simulations based on a lattice Hamiltonian model within the London dispersion approximation. While the substrates of the two films induce similar anchoring influences on the long axes of the liquid crystal molecules (viz. planar orientation at one end and perpendicular, or homeotropic, orientations at the other), they differ in their coupling with the minor axes of the molecules. In Type-A film the substrates do not interact with the minor axes at all (which is …
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of size $σ$ and length $L$. The particle centers of mass are restricted to a flat surface and three possible and mutually perpendicular orientations (in-plane and along the layer normal) of their uniaxial axes are allowed. We find that the structure of the monolayer depends strongly on particle shape and density. In the case of rod-like shapes, particles align a…
The effect of confinement on the phase behaviour and structure of fluids made of biaxial hard particles (cuboids) is examined theoretically by means of Onsager second-order virial theory in the limit where the long particle axes are frozen in a mutually parallel configuration. Confinement is induced by two parallel planar hard walls (slit-pore geometry), with particle long axes perpendicular to the walls (perfect homeotropic anchoring). In bulk, a continuous nematic-to-smectic transition takes place, while shape anisotropy in the (rectangular) particle cross section induces biaxial ordering. A…
A molecular field theory of biaxial nematics formed by molecules with C2h point group symmetry has been developed by Luckhurst et al. and a Monte Carlo computer simulation study of this model has been performed by Hashim et al.. In these studies the truncated model pair potential was only applied to molecules whose long axes are taken to be along their C2 rotation axes. The present study extends this work by assuming that the molecular long axis is now perpendicular to the C2 axis, resulting in there being two possible choices of minor axes. It considers the phases formed by both cases. The mo…
Monte Carlo simulations are performed for hard ellipsoids for a number of values of its semi-axes in the range $c/a \in \{0.1,10\}$. The isotropic phase results are compared to the Vega equation of state [Mol. Phys. {\bf 92} (1997) 651-665]. The position of the isotropic-nematic transition is also evaluated. The biaxial phase is seen to form only after the previous formation of a discotic phase.
We study the effect of flexibility and bend angle on systems of hard semiflexible boomerangs. These are modelled as two rodlike segments joined at one end with an angle that can fluctuate about a preferred angle. We use a second-virial theory for semiflexible chains with two segments, and numerically solve for the full orientation distribution function as a function of the four angles that determine the boomerang's orientation. We plot the single segment distributions as a function of two angles as well as the interarm angle distribution. For stiff boomerangs, we find prolate, oblate, and biax…
Investigations of the phase diagram of biaxial liquid crystal systems through analyses of general Hamiltonian models within the simplifications of mean-field theory (MFT), as well as by computer simulations based on microscopic models, are directed towards an appreciation of the role of the underlying molecular-level interactions to facilitate its spontaneous condensation into a nematic phase with biaxial symmetry. Continuing experimental challenges in realising such a system unambiguously, despite encouraging predictions from MFT for example, are requiring more versatile simulational methodol…
General quadratic Hamiltonian models, describing interaction between crystal molecules (typically with $D_{2h}$ symmetry) take into account couplings between their uniaxial and biaxial tensors. While the attractive contributions arising from interactions between similar tensors of the participating molecules provide for eventual condensation of the respective orders at suitably low temperatures, the role of cross-coupling between unlike tensors is not fully appreciated. Our recent study with an advanced Monte Carlo technique (entropic sampling) showed clearly the increasing relevance of this c…
