A new theoretical method of evaluating polarizabilities of liquid crystals is presented and applied to the liquid crystalline compounds, namely n-alkyl-p-(4-ethoxy benzylidene amino)-α-methyl cinnamates, which exhibit smectic A and nematic phases. In the present method, vibrational frequencies are used to evaluate force constants, mean amplitude of vibration and hence bond polarizabilities. From mean polarizabilities, polarizability anisotropies and mean diamagnetic susceptibilities are also estimated. A close agreement is found between the values estimated from the present molecular vibration method and the reported data, which confirms the applicability of this method to the liquid crystals exhibiting smectic A and nematic phases. In addition, the variation of the order parameter with temperature is also studied.
Mean molecular polarizabilities, polarizability anisotropies and order parameters of two homologous series of cyclohexane derivatives namely trans-4-alkyl cyclohexyl 4'-cyanophenyl ester and trans-4-alkyl cyclohexyl 4'-n-pentyloxy phenyl ester are evaluated using molecular vibration approach. The variation of polarizability and polarizability anisotropy with a number of carbon atoms in the alkyl chain is studied. In addition, the dependence of order parameter on temperature is reported and discussed.
Optical response of liquid crystals is very important from the point of view of applications of liquid crystals in display and data storage devices. Experiments have shown that UV rays incident on nematic liquid crystals doped with photoactive azo compounds lower the nematic isotropic transition temperature (T_{NI}). This is attributed to the transformation of photoactive trans isomer to cis isomer due to UV rays. We have earlier developed a mean field model involving molecular explanation for two lengths in which the mutual orientation of near neighbor molecules changes from an antiparallel to a parallel configuration as the temperature lowered. In this paper, this model is extended to include the length change from trans to cis isomer. The calculated values of change in T_{NI} qualitatively agree with experimental trends.
The applicability of the modified Lippincott δ-function model method is tested for binary mesophase mixtures. Using this method, the polarizabilities, polarizability anisotropies and order parameters of binary mesophase mixtures containing N-(p-propoxy-benzylidene)-p-pentylaniline are evaluated and compared with the reported values. A close agreement is observed between the estimated values and reported values.
A novel series of intermolecular hydrogen bonded liquid crystals was synthesized with the mesogens of p-n-alkyl benzoic acids (nBA where n =5 to 10) and p-(p'-octyloxy benzylidene)-cyano aniline (OBCA) moieties. The thermal and phase behaviors of these mesogens (nBA:OBCA) are studied by thermal polarizing optical microscopy and differential scanning calorimetry techniques. Induced smectic A phase with focal conic fan texture is observed in all the synthesized compounds. Moreover, the nematic phase present in all the pure p-n-alkyl benzoic acids (nBA where n =6 to 10) is quenched in all the hydrogen bonded compounds (nBA:OBCA) and smectic A phase is induced. But, in the compound 5BA:OBCA the nematic phase is also present along with the induced smectic A phase. The structural elucidation pertaining to the formation and stabilization of intermolecular hydrogen bonding is carried out by a detailed IR spectral investigation.
Measurements of ordinary refractive index, birefringence, density, and order parameter were made on a technologically important nematogen and the data obtained for its nematic and isotropic phase were reported. A modified wedge method was used for the measurement of the birefringence (δ n). The nematic-isotropic phase transition temperature matches very well as is exhibited from the value of refractive indices and densities obtained using different techniques. The optical anisotropy and density data were used to determine the order parameter and principal polarizability of the nematic mixture using the Vuks approach and their temperature dependence was discussed. The macroscopic order parameter was obtained and compared with microscopic order parameter. These two values agree very well.
We present a study of the range molecular interactions inside layers in smectic phases A and I of PBnA (phenyl-4 benzylidene 4'-alkylaniline) liquid crystals family. The purpose of this work is to determine the correlation length of the molecules' gravity centers in existing domain of smectic phases and at the transition between them. We used X-rays in-plane peaks of the pattern diffraction of aligned sample by a magnetic field.
Experimental observations show that the N-I transition temperature (T_{NI}) for liquid crystals embedded in solid porous materials is lower compared to that of the bulk liquid crystals and T_{NI} is reduced linearly with the inverse pore diameter. To explain this, various theoretical studies have been proposed. We propose to use the mean field approach. We modify the Maier-Saupe mean field theory to include the disordering effects of porosity as a disordering surface potential. A molecule near the surface is assumed to feel the mean field potential (the Maier-Saupe type) and also the surface induced potential. We calculate the values of the nematic order parameter and hence find the T_{NI} for different pore diameters. The weighted average of the order parameter is calculated considering the cylindrical symmetry of the pores. Our calculations on the variation of T_{NI} with pore diameter agree with experimental data. Also, the calculated values of specific heat peak decrease with decrease in pore radius, in agreement with experimental trends.
Two tri-component mixtures as base mixtures for vertically aligned mode LCD's were prepared. The eutectic compositions were theoretically estimated and experimentally verified from differential scanning calorimetry studies. A room temperature nematic mixture with fairly broad operating range emerged from each of the tri-component mixtures. The optical birefringence of these mixtures at the eutectic composition was measured as a function of temperature. X-ray diffraction measurements were done on these mixtures to obtain the orientational order parameters as a function of temperature. The order parameter values were also determined from birefringence measurements and the results were compared with mean field theory. Structural parameters like intermolecular distance and apparent molecular length have also been determined.
The paper presents temperature behavior of the splay and bend elastic constants measured for n-hexyloxycyanobiphenyl and n-octyloxycyanobiphenyl mixtures - a system exhibiting the re-entrant nematic phase. It was shown that singularities in the elastic properties of the system concern not only the nematic phase (the well-known pre-smectic effects) but first of all - the smectic A phase, in which the splay and bend deformations, normally not allowed for the layered structures, can be induced.
The main objective of this paper is to study dielectric properties of two compounds of acronyms 5OSCl and 6OSCl having strongly polar bond (C-Cl) at para position. Dielectric measurements were done in the frequency range from 40 Hz to 15 MHz. The dielectric spectra were measured for two principal alignments. For homeotropic alignment, the reorientation of molecule around the short molecular axis was observed. Both substances studied exhibit large positive dielectric anisotropy and the anisotropy of conductivity was obtained in smectic A as well as nematic phase.
The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δα) and first order hyperpolarizability (β_{tot}) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at different temperatures.
A binary mixture of bent-core and rod-shaped liquid crystals was chosen as a model substance combining the properties of both types of liquid crystals. The mixture was doped with a small amount of spherical and rod-like magnetic nanoparticles. Differential scanning calorimetry experiments were performed for the pure as well as for the doped mixture at different heating rates ranging from 1 to 16°C/min. The addition of the magnetic nanoparticles lowered the phase transition temperature. This effect is more intensive in the case of the rod-like magnetic nanoparticles. The kinetics of the nematic to isotropic phase transition was evaluated in the framework of the differential isoconversional method. The calculated apparent activation energy showed non-monotonic behaviour and a sensitivity on the shape of added magnetic nanoparticles.
In the work phase transitions in bent-core liquid crystals were studied using differential scanning calorimetry. For the binary mixture of bent-core molecules with 50 wt% of rod-shaped compound, the nematic to smectic transition occured below 40°C and the crystallization temperature shifted to sub-ambient temperatures. The influence of doping of the bent-core liquid crystals with magnetic nanoparticles on the kinetics of observed phase transitions was studied. The phase transition temperatures were shifted depending on the nanoparticle type and changed with varying cooling rate for all studied liquid crystal samples.
Density functional theory, B3-LYP with the 6-31G^{*} basis set was applied to study the structures and vibrational infrared spectra of triphenylene and the hexasubstituted triphenylene derivatives. The calculated force fields were scaled using the scaled quantum mechanical force field method. The predicted vibrational frequencies were compared with the experimental IR spectra (500-4000cm^{-1}). The spectra were interpreted and vibrational assignments were reported. This study shows that the scaled density functional force field approach enables, through the transferability of scale factors, good interpretation of vibrational spectra of large molecules.
In this paper we present the results of dielectric measurements of liquid crystal (LC) 5*CB arranged in porous matrices with a pore diameter of 100 and 20 nm. We analyse the effect of the surface interactions on the dynamics of the molecules. The results are compared with the results for bulk 5*CB. The most important observation is the blocking of the phase transition of 5*CB into the solid phase in the matrix with pore diameter of 20 nm.
A review of liquid crystal nonlinearities and nonlinear optical phenomena observed in all phases of liquid crystals is presented. Recent observation of self-starting optical phase conjugation in nematic liquid crystal is specifically discussed as an example of a novel nonlinear optical phenomenon.
Experimental observations show that the nematic order parameter is significantly enhanced as the thickness of the cell is reduced. Calculations of earlier theories do not agree well with the experimental data. We propose a simple extension of Maier-Saupe theory to account for the enhancement. A molecule near the surface is assumed to feel the mean field potential (the Maier-Saupe type) and also the surface induced potential. This is included in the Maier-Saupe theory. Our calculations are in better agreement with the experimental data.
This article reports on the new results on phase transitions, mesomorphic and electro-optical properties of new equimolecular mixture of calamitic and bent-core thiobenzoates. Two following liquid crystals were the components of the binary mixture: (S)-(+)-4-(1-methylheptyloxy)biphenyl 4'-octylthiobenzoate (MHOBS8) having rode-like, calamitic-chiral molecules possessing among others ferroelectric smectic C (SmC*) and bis [4-(4'-octylphenylthiocarbonyl)phenyl] isophtalates from a homologous series of banana-shaped thioesters, referred to as IFOS8, where n = 8 denoted the number of carbon atoms in terminal alkyl chains in both mesogens, synthesized by us. The IFOS8 compound has two enantiotropic phases: B2 with antiferroelectric order and B6. The mesomorphic properties were investigated by means of three complementary methods: differential scanning calorimetry, polarized light optical microscopy, and transmitted light intensity. Electro-optical measurements were also carried out.
In this paper we report how dielectric spectroscopy can help in creating of dual-frequency nematic liquid crystals. Dual-frequency nematic liquid crystals is new class of liquid crystal materials. Such mixture is usually formed by a combination of many components (even more than 10), which can be split into two groups: molecules having large transverse dipole moment and molecules with a large longitudinal dipole moment. The behavior of a base (parent) mixture, functional admixtures and final dual-frequency nematic liquid crystals mixture is investigated by dielectric spectroscopy in wide frequency (100 Hz-10 MHz) and temperature ranges. This allows us to find out why the dual-frequency liquid crystal has an important feature: positive and negative dielectric anisotropy at different frequencies. We present parameters of molecular motions around short (S-mode) and long (L-mode) molecular axes observed in investigated materials and discuss how the creation of final dual-frequency nematic liquid crystals mixture can modify molecular relaxations.
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