A mesoscale modelling study of nematic liquid crystals confined to ellipsoidal domains

Director configurations of nematic liquid crystalline molecules packed in ellipsoidal domains have been investigated using mesoscale modelling techniques. Interactions between the directors were described by the Lebwohl-Lasher potential. Four different ellipsoidal shapes (sphere, oblate spheroid, prolate spheroid, and ellipsoid) were studied under homogeneous and homeotropic surface anchoring conditions. The model has been characterized by computing thermodynamic and structural properties as a function of ellipsoidal shape (prolate and oblate) and size. The predicted director configuration in ellipsoids resulting from homeotropic surface anchoring is found to be very different from that in spherical domains. The bipolar configuration involving homogeneous surface anchoring is nearly identical in the four cases. The effect of an external electric field, applied at different orientations with respect to the major axis of the ellipsoid, has been probed as a function of the magnitude of the field and the ellipsoidal size and shape. The orientation of directors is most easily accomplished parallel and perpendicular to the major axis for the oblate and prolate spheroids, respectively, for homeotropic anchoring, and along the bipolar symmetry axis for homogeneous anchoring. In domains with homeotropic surface anchoring, the oblate spheroid and elongated ellipsoid are predicted to be the most efficient geometries for PDLC applications; for homogeneous anchoring conditions, the prolate spheroid and elongated ellipsoid are predicted to be the most efficient.     

Modeling flows of confined nematic liquid crystals

The flow of nematic liquid crystals in tightly confined systems was simulated using a molecular theory and an unsymmetric radial basis function collocation approach. When a nematic liquid crystal is subjected to a cavity flow, we find that moderate flows facilitate the relaxation of the system to the stable defect configuration observed in the absence of flow. Under more extreme flow conditions, e.g., an Ericksen number Er=20, flows can alter the steady-state defect structure observed in the cavity. The proposed numerical method was also used to examine defect annihilation in a thin liquid crystal film. The flows that arise from shear stresses within the system result in a higher velocity for s = +1∕2 defect than for the defect of opposing charge. This higher velocity can be attributed to reactive stresses within the deformed liquid crystal, which result in a net flow that favors the motion of one defect. These two examples serve to illustrate the usefulness of radial basis functions methods in the context of liquid crystal dynamics both at and beyond equilibrium.     

Disclinations dynamics in confined nematic liquid crystals: strong anchoring

We have investigated the dynamics of pair annihilation of disclination lines in strong anchoring. This work is based on the Frank free energy. The director angle, φ(x, y, z), is obtained by the continuous theory. We show that the form of the viscous force in a confined nematic liquid crystal and in strong anchoring is a function of the initial distance between the two disclination lines. The asymptotic velocity, v _asy, is also a function of the initial distance. Our theoretical result on the asymptotic velocity is in good agreement with previous experimental results.     

Disclinations dynamics in confined nematic liquid crystals: strong anchoring

We have investigated the dynamics of pair annihilation of disclination lines in strong anchoring. This work is based on the Frank free energy. The director angle, φ(x, y, z), is obtained by the continuous theory. We show that the form of the viscous force in a confined nematic liquid crystal and in strong anchoring is a function of the initial distance between the two disclination lines. The asymptotic velocity, v _asy, is also a function of the initial distance. Our theoretical result on the asymptotic velocity is in good agreement with previous experimental results.     

Atomistic modelling of nematic liquid crystals: a study of structure-property relationships in steroidal mesogen based liquid crystals

In this study we report molecular mechanics calculations designed to predict and interpret structure property relationships in nematic liquid crystals. A family of liquid crystals with steroidal mesogens were studied and the results were compared with available X-ray data. Low energy conformations of dimers were analysed to provide quantitative information about the local intermolecular interactions and their anisotropic nature. Important contributions to the molecular packing could be identified and the geometry of the dimers and the extent of their positional correlation was successfully related to their observed packing behaviour. By monitoring the relative orientation of the two molecules, a qualitative study of liquid crystalline phase stability was accomplished. Simulations were also carried out with a modified energy function which includes a nematic contribution representing the cumulative intermolecular interactions owing to long range orientational order present in liquid crystals. Along with providing a systematic study of the relative importance of the various competing forces (steric repulsion, attractive forces, long-range electrostatic interactions) in the formation of liquid crystalline phases, this method can also be expected to be useful in predicting mesophase behaviour.     

Carbazole nematic liquid crystals

A number of calamitic 2,7-diary-N-alkyl-substituted carbazoles with an enantiotropic nematic phase have been prepared. Branching of the aliphatic chain attached to the nitrogen atom in the carbazole ring leads to significantly lower liquid crystal transition temperatures. These new materials show a lower ionisation potential than fluorene analogues and blue photoluminescence in solution and as thin solid films.     

A neutron reflection study of surface enrichment in nematic liquid crystals

The interfacial adsorption properties of several different dopants in cyanobiphenyl liquid crystals have been measured using specular neutron reflection. It was found that a partly fluorinated analogue of 11OCB, called F17, adsorbed strongly at the interface between 5CB and air but it was not adsorbed at the interface between 5CB and a solid substrate treated with cetyl trimethyl ammonium bromide (CTAB). The concentration dependence of the adsorption at the air interface was well described by the Brunauer, Emmett and Teller (BET) model, adapted for solutions rather than the gas phase. The isotherms are determined by two equilibrium constants: K(S) for adsorption of the dopant directly at the interface and K(L) for adsorption onto previously adsorbed dopant. The temperature dependence of K(S) indicated that the adsorption enthalpy is not influenced by the phase of the 5CB and its value of -29 kJmol(-1) is consistent with physical adsorption. The value of K(L) is zero in the isotropic phase but increases rapidly on cooling in the nematic phase suggesting that the F17 is less compatible with nematic than isotropic 5CB. The smallest layer thicknesses (~18 ?) suggest that the F17 molecules are approximately perpendicular to the surface. The other dopants studied were components of the E7 mixture: 8OCB and 5CT. No adsorption was found for 8OCB but 5CT showed adsorption at a CTAB treated solid interface when present in 5CB at the 10% level. In this case, the value of K(S) was much smaller than for F17 but the value of K(L) was such that an exponential concentration profile (predicted by the BET model) was observed with characteristic thickness of ~200 ?. The results demonstrate the potential for very precise control of surface properties in liquid crystal devices by using appropriate dopants.     

Observation of bubble domains at the cholesteric to homeotropic-nematic transition in a confined chiral nematic liquid crystal

We report observations on a chiral nematic liquid crystal confined in a plane cell treated for homeotropic alignment. The characteristics of the specimen investigated are such that at room temperature a uniform homeotropic alignment is observed and at higher temperatures the material displays the helical structure. It is observed that the changeover between homeotropic and helical textures does not occur at one single threshold. There are two thresholds, between which there is an intermediate texture where small circular domains are observed. These domains may be regarded as circular analogues of the plane solitons predicted by previous authors.     

Oligomeric rod-disc nematic liquid crystals

Six new oligomeric nematic liquid crystals are reported consisting of a triphenylene-based core attached to which are six 4-cyanobiphenyl units via flexible alkyl spacers.     

Highly birefringent nematic and chiral nematic liquid crystals

We report a simple interference method to determine the dispersion of the extraordinary refractive index and birefringence of highly conjugated and coloured nematic liquid crystals used as light-emitting materials in organic electroluminescent devices. The measurements are made in the nematic glass phase at room temperature. The birefringence is highly dispersive and values up to 1.1 are obtained. Chiral groups are incorporated into the end chains giving a chiral nematic liquid crystal with a very wide stopband in the visible region. The Berreman matrix method is used to simulate transmission through the chiral nematic liquid crystal cell using the refractive index parameters obtained experimentally. Excellent agreement between theory and experiment is found.     

Highly birefringent nematic and chiral nematic liquid crystals

We report a simple interference method to determine the dispersion of the extraordinary refractive index and birefringence of highly conjugated and coloured nematic liquid crystals used as light‐emitting materials in organic electroluminescent devices. The measurements are made in the nematic glass phase at room temperature. The birefringence is highly dispersive and values up to 1.1 are obtained. Chiral groups are incorporated into the end chains giving a chiral nematic liquid crystal with a very wide stopband in the visible region. The Berreman matrix method is used to simulate transmission through the chiral nematic liquid crystal cell using the refractive index parameters obtained experimentally. Excellent agreement between theory and experiment is found.     

Spontaneous spreading of nematic liquid crystals

The spontaneous spreading of macroscopic drops of nematic liquid crystals on hydrophilic substrates has been investigated by interferometric techniques. There is a complex interplay between the elastic energy, due to antagonist anchoring at the interfaces, and the radial flow in the spreading drop. A relevant parameter appears to be the relative humidity of the atmosphere, because it controls the amount of water molecules adsorbed on the substrate and, therefore, the strength of anchoring defects. The spreading laws differ from the ones of simple wetting liquids, and contact line instabilities coupled to short- (anchoring) or large-scale (disclinations) defects of the nematic film are observed.     

Defect-induced melting in nematic liquid crystals

In this paper we employ a relatively simple theory to show how a nematic disclination line can act as a nucleation site for the growth of the isotropic phase. With this theory we are able to find analytical expressions for the critical temperature of nucleation and the behaviour of the core radius as a function of temperature. We are then able to compare these results with a previous numerical model of this effect.     

Defect-induced melting in nematic liquid crystals

In this paper we employ a relatively simple theory to show how a nematic disclination line can act as a nucleation site for the growth of the isotropic phase. With this theory we are able to find analytical expressions for the critical temperature of nucleation and the behaviour of the core radius as a function of temperature. We are then able to compare these results with a previous numerical model of this effect.     

Apolar 2-alkoxyalkoxy-substituted nematic liquid crystals

The synthesis is reported of a series of apolar nematic liquid crystals incorporating an alkoxyalkoxy chain attached in a terminal position to the molecular core. The dependence of the mesomorphism and phase transition temperatures on the nature of the terminal chain with one, two or three oxygen atoms was studied. Some compounds with a completely alicyclic molecular core and a terminal 2-methoxyethoxy chain exhibit a nematic phase with a low melting point, birefringence and viscosity and a relatively high clearing point in the absence of smectic phases. They do not to absorb light in the near UV and may be useful as components of UV-stable nematic mixtures for use in photoluminescent liquid crystal displays. The presence of the methoxyethoxy chain leads to a relatively large dipole moment perpendicular to the molecular long axis.     

Polar 2-alkoxyethoxy-substituted nematic liquid crystals

The synthesis is reported of a series of polar nematic liquid crystals incorporating an alkoxyalkoxy chain attached in a terminal position to a molecular core consisting of two aromatic rings. The dependence of the mesomorphism and phase transition temperatures on the nature of this terminal chain was studied. The shape anisotropy of the core is increased by the presence of an additional 1,4-disubstituted phenyl unit in a number of p-terphenyls. A number of highly polar esters with a terminal methoxyethoxy chain have been prepared as dopants to lower the threshold voltage of LCDs. The presence of the methoxyethoxy chain leads to an increase in the molecular dipole moment, the dielectric anisotropy and the dielectric constant perpendicular to the molecular long axis. Several compounds with a four-unit diether central linkage were also prepared.     

Magnetohydrodynamic effects in nematic liquid crystals

The behaviour of a nematic liquid crystal when it is spun about an axis orthogonal to a magnetic field is predicted to be controlled by the critical angular velocity, ω_c. For spinning speeds below ω_c theory shows that the director makes an increasing angle with the field until at ω_c this angle is 45°. Above ω_c the director should rotate with an angular velocity slightly less than that of the sample. Observation in both regimes allows ω_c to be determined; since it depends on the ratio of the diamagnetic anisotropy to the rotational viscosity coefficient of the nematic, this ratio can be measured. However, an experimental investigation by Eastman et al. [1], suggests that the theoretical relationship between ω_c and this ratio may be in error by a factor of about four. We have reanalysed their data in an attempt to check this important claim and have found that there is in fact good agreement between theory and experiment.     

Backflow-affected relaxation in nematic liquid crystals

A complete numerical study of a two-dimensional nematic backflow problem is presented. Nematodynamic equations are reviewed, and characteristic scales are introduced. The relaxation under the application and suppression of a magnetic field is studied in square- and rectangular-shaped cells. Solutions for the flow fields, director fields, and director time derivative fields are given and these are interpreted to gain a qualitative understanding of the problem. The backflow is found to depend critically on the geometry of the cell. The complete solution is compared with the simplified approach in which the backflow is neglected. The discrepancy depends strongly on the cell geometry.