Computation-led design of pollutant gas sensors with bare and carbon nanotube supported rhodium alloys

Quantum chemical study has been performed on finite-sized bi-metallic Rh3M alloys, M = Ag, Ir, Pd, Pt, Au, derived from magic cluster, Rh4. Bond length of C–O and N–O are noticed to be elongated in the presence of rhodium alloy clusters. CO2 and NO2 gases are found to be highly adsorbed on Rh3M clusters, which is confirmed by stretching frequency of C–O and N–O. DFT evaluated dipole moment and electronic charge redistribution suggests the sensing capability of CO2 and NO2 gases by Rh3M clusters which is further confirmed by the calculated HOMO–LUMO gap. Mixed rhodium alloy clusters supported on single-wall carbon nanotube (SWCNT) exhibits much higher ability to sense CO2 and NO2. On the other hand, SWCNT@Rh3M shows higher catalytic activity for the activation of CO2 and NO2 in comparison to bare Rh3M because of the higher electronic charge redistribution in the case of SWCNT@Rh3M. In case of SWCNT-supported gas adsorbed clusters, p electrons play a major role in bonding.     

Kantowski-Sachs cosmological models with anisotropic dark energy

The exact solutions of the Einstein field equations for dark energy in Kantowski-Sachs metric under the assumption on the anisotropy of the fluid are obtained for exponential and power-law volumetric expansions. The isotropy of the fluid, space and expansion are examined.     

Stabilization of ferromagnetism in Mn doped ZnO with C co-doping

We present a method for stabilizing ferromagnetism in Mn doped ZnO. We find that Mn doped ZnO show anti-ferromagnetic order in the absence of additional carriers. When Mn doped ZnO is co-doped with C atom at O sites ferromagnetic state gets stabilized. The C doping creates holes which leads to stabilization of ferromagnetic state via hole mediated double exchange mechanism.     

High-resolution frequency estimation technique for recovering phase distribution in interferometers

An integral approach to phase measurement is presented. First, the use of a high-resolution technique for the pixelwise detection of phase steps is proposed. Next, the robustness of the algorithm that is developed is improved by incorporation of a denoising procedure during spectral estimation. The pixelwise knowledge of phase steps is then applied to the Vandermonde system of equations for retrieval of phase values at each pixel point. Conceptually, our proposal involves the design of an annihilating filter that has zeros at the frequencies associated with the polynomial that describes the fringe intensity. The parametric estimation of this annihilating filter yields the desired spectral information embedded in the signal, which in our case represents the phase steps. The proposed method offers the advantage of extracting the interference phase of nonsinusoidal waveforms in the presence of miscalibration error of the piezoelectric transducer. In addition, in contrast to previously reported methods, this method does not require the application of selective phase steps between data frames for nonsinusoidal waveforms.     

Maximum-likelihood estimator for dual phase extraction in holographic moire

A maximum-likelihood (ML) method based on spectral estimation theory for the extraction of dual phase distributions in holographic moire in the presence of nonsinusoidal waveforms, noise, and the miscalibration of piezoelectric (PZT) devices is proposed. The extraction of these phases requires incorporating two PZTs into the moire setup. ML estimators are asymptotically efficient for sufficient data samples. The approach presented uses a direct stochastic algorithm called probabilistic global search Lausanne for minimizing the ML function.     

Vibrational phase relaxation along the critical isochore of nitrogen: the role of local density fluctuations in the rate enhancement

Vibrational dephasing of the nitrogen molecule is known to show highly interesting anomalies near its gas-liquid critical point. Here we present theoretical and computational studies of the Raman linewidth of nitrogen along the critical isochore. The linewidth is found to have a lambda-shaped temperature dependence near the critical point. As observed in experimental studies, the calculated line shape becomes Gaussian as the critical temperature (T(c)) is approached. Both the present simulation and a mode coupling theory analysis show that the slow decay of the enhanced density fluctuations near the critical point, probed at the subpicosecond time scales by vibrational frequency modulation, along with an enhanced vibration-rotation coupling, are the main causes of the observed anomalies.     

Effects of spatial coherence on near-field spectra

Expressions are derived for the spectrum of the field generated by a planar, homogeneous, secondary source of any spectral distribution and of any state of spatial coherence. It is shown that the state of coherence affects the contributions of the homogeneous as well as the evanescent waves of the emitted field. The near-field spectra are studied in detail. The analysis is illustrated by examples.     

Basic alumina supported one-pot synthesis of structurally diverse pyridine/quinolinine-fused novel diazepanium, diazocanium, imidazodilinium and tetrahydro-pyrimidiniums

Basic alumina supported solvent-free one-pot synthesis of pyridine-fused polycyclic diazepaniums was achieved under microwave irradiation. The process was successfully extended to the synthesis of pyridine-fused bicyclic imidazolidiniums and tetrahydro-pyrimidiniums and also of tri- and tetracyclic diaza-heterocycle-fused quinoliniums. The dual characteristic of basic alumina, a solid support as well as a base, was successfully employed in the current investigation. The method emerged to be an effective route in terms of product yield, reaction time, and ease of purification and most importantly for environment friendly protocols.