Dye-dependent studies on droplet pattern and electro-optic behaviour of polymer dispersed liquid crystal

In order to study the droplet pattern and electro-optic (EO) behaviour of polymer dispersed liquid crystal (PDLC) with the addition of dye, dichroic polymer dispersed liquid crystal (DPDLC) films were prepared using a nematic liquid crystal (NLC), photo-curable polymer (NOA 65) and anthraquinone blue dichroic dye (B2), in equal ratio (1:1) of polymer and liquid crystal (LC) by polymerisation induced phase separation (PIPS) technique. Dichroic dye was taken in different concentration (wt./wt. ratio) as 0.0625%, 0.125%, 0.25%, 0.5% and 1% of the LC mixture in DPDLC films. Initially, in an open circuit when there is no proviso for external electric field (0 V), LC droplets in polymer matrix exhibited bipolar pattern, though on closing the circuit with the increase of electric field pattern of droplets starts changing, LC molecules align along the direction of applied electric field and aligned completely relatively at higher field (30 V), which illustrate vertical radial pattern. Further, results show that the DPDLC film containing 0.0625% dye concentration with consistent average droplet size ~4.30 μm, exhibits the best transmission at lower operating voltage.     

Enhancement of electrical conductivity,director relaxation frequency and slope of electro-optical characteristics in the composites of single-walled carbon nanotubes and a strongly polar nematic liquid crystal

In the present work, single-walled carbon nanotubes (SWCNTs) were dispersed in a room temperature nematic liquid crystal 4-pentyl-4′-cyanobiphenyl at the concentration of 0.02 and 0.05 wt%. Differential scanning calorimetry and temperature-dependent dielectric studies suggest decrease in clearing temperature of the composite materials as compared to the pure material. Ionic conductivity increases by two orders of magnitude due to the dispersion of such a low concentration (0.05 wt%) of SWCNTs. Dielectric studies also show that the presence of the SWCNTs decreases the effective longitudinal as well as transverse components of the dielectric permittivity. For homeotropic aligned samples, a relaxation mechanism has been detected in the lower MHz region both for the pure as well as dispersed samples. Presence of SWCNTs increases the relaxation frequency corresponding to flip-flop motion of molecules around their short axes. From frequency-dependent dielectric studies, important dielectric parameters such as relaxation frequency, dielectric strength and distribution parameters have been determined. Electro-optical experiments show that the threshold voltage decreases and the steepness of the transmission voltage curve improves due to the dispersion of SWCNTs.     

Theoretical studies of decomposition kinetics of CF3CCl2O radical

The unimolecular decomposition reaction of CF₃CCl₂O radical has been investigated using theoretical methods. Two most important channels of decomposition occurring via C–C bond scission and Cl elimination have been considered during the present investigation. Ab initio quantum mechanical calculations are performed to get optimized structure and vibrational frequencies at DFT and MP2 levels of theory. Energetics are further refined by the application of a modified Gaussian-2 method, G2M(CC,MP2). The thermal rate constants for the decomposition reactions involved are evaluated using Canonical Transition State Theory (CTST) utilizing the ab initio data. Rate constants for C–C bond scission and Cl elimination are found to be 6.7 × 10⁶ and 1.1 × 10⁸ s^?1, respectively, at 298 K and 1 atm pressure with an energy barrier of 8.6 and 6.5 kcal/mol, respectively. These values suggest that Cl elimination is the dominant process during the decomposition of the CF₃CCl₂O radical. Transition states are searched on the potential energy surface of the decomposition reactions involved and are characterized by the existence of only one imaginary frequency (NIMAG = 1) during frequency calculation. The existence of transition states on the corresponding potential energy surface is further ascertained by performing intrinsic reaction coordinate (IRC) calculation.     

A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent

Reactions of the sulphonium ion of sulphur mustard (SM⁺¹) at the N7, N3 and O6 sites of guanine, N7, N3 and N1 sites of adenine, O2 and N3 sites of cytosine and O2 and O4 sites of thymine were studied theoretically in gas phase and aqueous media employing density functional theory (DFT) and second order Møller–Plesset perturbation (MP2) theory. The B3LYP, B3PW91 and B1B95 functionals of DFT and the 6-31+G* and AUG-cc-pVDZ basis sets were used in the calculations. Basis set superposition error was treated using the counterpoise method by single point energy calculations at the B3LYP/6-31+G* level in gas phase. The present study explains the mechanism of alkylation of the DNA bases and shows that SM⁺¹ would form stable adducts at the endocyclic nitrogen sites of the DNA bases, and at the O6 site of guanine and the O2 site of cytosine. Formation of adducts at the N7 site of guanine and N3 site of adenine are found to be most favored and next most favored respectively, which agrees with experimental observations.     

Nanofibrous polyaniline thin film prepared by plasma‐induced polymerization technique for detection of NO2 gas

A nanofibrous polyaniline (PANI) thin film was fabricated using plasma‐induced polymerization method and explored its application in the fabrication of NO₂ gas sensor. The effects of substrate position, pressure, and the number of plasma pulses on the PANI film growth rate were monitored and an optimum condition for the PANI thin film preparation was established. The resulting PANI film was characterized with UV–visible spectrophotometer, FTIR, scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The PANI thin film possessed nanofibers with a diameter ranging from 15 to 20 nm. The NO₂ gas sensing behavior was studied by measuring the change in electrical conductivity of PANI film with respect to NO₂ gas concentration and exposure time. The optimized sensor exhibited a sensitivity factor of 206 with a response time of 23 sec. The NO₂ gas sensor using nanofibrous PANI thin film as sensing probe showed a linear current response to the NO₂ gas concentration in the range of 10–100 ppm. Copyright © 2009 John Wiley & Sons, Ltd.     

Bianchi Types V and VI<Subscript>0</Subscript> Cosmic Strings Coupled with Maxwell Fields in Bimetric Theory

Spatially homogeneous Bianchi types V and VI₀ cosmological models are studied with source cosmic cloud strings coupled with electromagnetic field in Rosen’s (Gen. Relativ. Gravit. 4:435, 1973) bimetric theory of relativity. It is observed that Bianchi type V space time is feasible whereas Bianchi type VI₀ is not feasible. In the feasible case different equations of state for cosmic strings with Maxwell fields do not survive in this theory and the space-time turns out to be flat.     

Modeling and characterization of fiber Bragg grating for maximum reflectivity

This paper presents the modeling and characterization of an optical fiber grating for maximum reflectivity. Grating length and change in refractive index are the critical parameters in contributing to the performance of fiber Bragg grating. The wavelength chosen for analysis is from the third window to minimize the attenuation. The reflection spectra, bandwidth and side lobes strength were analyzed with different lengths and change in refractive index. The simulations are based on solving coupled mode equations by transfer matrix method that describes the interaction of guided modes.     

First principles calculations of armchair graphene nanoribbons interacting with Cu atoms

We have investigated the electronic properties of bare, H-terminated, Cu-terminated and Cu-doped armchair graphene nanoribbons (AGNRs) using ab-initio approach. We found that H-termination enhances the stability and band gap whereas H extraction introduces dangling bands and lowers the band gap making bare ribbons indirect band gap semiconductors. The calculations revealed that strong hybridization between Cu atoms and AGNRs, lessen the band gap for Cu-terminated ribbons and gives rise to metallicity in Cu-doped AGNRs irrespective of their widths. Formation energy of considered ribbons yield that H-terminated AGNRs with lowest formation energy are most energetically favored, next are one edge Cu-terminated ribbons followed by bare ones whereas both edges Cu-doped ribbons are least energetically plausible. We predict that presence of Cu atoms in GNRs, significantly alter the band gap and can be used in band gap engineering of nanoribbons.     

Investigations of magnetic and dielectric properties of cupric oxide nanoparticles

Cupric oxide nanoparticles of ∼8-10 nm width and 40-45 nm length self assembled as large particles ∼1-1.5 μm have been investigated, in the 10-325 K temperature range, using magnetic and dielectric measurements. In magnetic measurements a single broad peak at ∼230 K in a zero field cooled sample has been observed. Coercivity, in magnetization measurements at 10 K, suggests that the nanoparticles are core-shell type particles with an antiferromagnetic core and a ferromagnetic shell. Dielectric measurements, at various frequencies from 3.7 Hz to 949 kHz, exhibit a sharp peak at 284 K followed by weak anomalies around 213 and 230 K.