X-ray fine structure study and bonding in some ferrites

Extended X-ray absorption fine structure (EXAFS) of the iron K edges in copper, cobalt, zinc and manganese ferrites is studied and the EXAFS parameter α of the Lytle, Sayers and Stern's theory is shown to be a measure of fractional covalency. The linear relationship between metal to oxygen (iron to oxygen) distance and the parameter α leads us to conclude that the copper ferrite is the most covalent among the four ferrites studied in the present investigation.     

Variational inequality formulation for the games with random payoffs

We consider an n-player non-cooperative game with random payoffs and continuous strategy set for each player. The random payoffs of each player are defined using a finite dimensional random vector. We formulate this problem as a chance-constrained game by defining the payoff function of each player using a chance constraint. We first consider the case where the continuous strategy set of each player does not depend on the strategies of other players. If a random vector defining the payoffs of each player follows a multivariate elliptically symmetric distribution, we show that there exists a Nash equilibrium. We characterize the set of Nash equilibria using the solution set of a variational inequality (VI) problem. Next, we consider the case where the continuous strategy set of each player is defined by a shared constraint set. In this case, we show that there exists a generalized Nash equilibrium for elliptically symmetric distributed payoffs. Under certain conditions, we characterize the set of a generalized Nash equilibria using the solution set of a VI problem. As an application, the random payoff games arising from electricity market are studied under chance-constrained game framework.     

Ant colony approach to constrained redundancy optimization in binary systems

This paper presents an ant colony optimization algorithm to address the constrained redundancy allocation problem in order to maximize system reliability for complex binary systems. The constraints involved, though separable, are both linear and non-linear. We couple an adaptive penalty function with the basic ant colony approach to handle highly constrained problems and embed a local search technique to find still better locally optimal solutions. The proposed algorithm has been tested on a large number of problems, containing even up to 500 subsystems, with both fixed and randomly generated parameters. Experimental results demonstrate the advantage of the proposed algorithm to solve similar types of problems.     

TDDFT Investigation of the Electronic Structures and Photophysical Properties of Fluorescent Extended Styryl Push-Pull Chromophores Containing Carbazole Unit

Push-pull chromophores attached to carbazole based π-conjugating spacers bearing N-alkylamino donors, cyanovinyl and carbethoxy acceptors have been studied by the means of UV-Visible measurements. The intramolecular charge transfer (ICT) of these π-conjugated systems has also been tested by investigating the ability of the solute molecules to undergo shifts in their fluorescence emission maxima with increasing solvent polarity. Density Functional Theory [B3LYP/6-31G(d)] and Time Dependent Density Functional Theory [TD-B3LYP/6-31G(d)] computations have been used to have more understanding of the structural, molecular, electronic and photophysical parameters of push-pull dyes. The largest wavelength difference between the experimental and computed electronic absorption maxima was 45 nm. For emission, a largest difference of 61 nm was observed. The ground state and excited state dipole moments in different solvents were determined using experimental solvatochromic data and computed Onsager radii. The dipole moments of the molecules in the excited state were observed to be higher than in the ground state.     

Synthesis, Photo-physical and DFT Studies of ESIPT Inspired Novel 2-(2′,4′-Dihydroxyphenyl) Benzimidazole, Benzoxazole and Benzothiazole

Novel ESIPT inspired benzimidazole, benzoxazole and benzothiazole were synthesized from 2,4-dihydroxy benzoic acid and 1,2-phenelenediamine, 2-aminophenol, and 2-aminothiophenol respectively. The synthesized 2-(2′,4′-dihydroxyphenyl) benzimidazole, benzoxazole and benzothiazole are fluorescent and the emission characteristic are very sensitive to the micro-environment. They show a single absorption and dual emission with large Stokes shift originating from excited state intramolecular proton transfer. The absorption-emission characteristics of all these compounds are studied as a function of pH. The change in the electronic transition, energy levels, and orbital diagrams of synthesized compounds were investigated by the molecular orbital calculation and were correlated with the experimental spectral emission. Experimental absorption and emission wavelengths are in good agreement with those predicted using the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) [B3LYP/6-31G(d)].

A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2′-Hydroxyphenyl) Imidazole Derivatives

We report a combined experimental and computational study of the effect of electron donor and acceptor groups on the excited state intramolecular proton transfer of 2-(2′-hydroxyphenyl) imidazole derivatives in solvents of different polarities. The changes in fluorescence properties, electronic transitions and energy levels are analyzed and discussed. The study was complemented using the Density Functional Theory (DFT)-Time Dependent DFT [B3LYP/6-31G(d)] computations. The calculated absorption and emission spectra of the imidazole derivatives are in good agreement with the experiments, thus allowing an assignment of the UV–vis spectra.     

Ab initio and anion photoelectron studies of Rhn (n = 1 − 9) clusters

We present an analysis of Na-He collisional profiles at high density and very low temperature in a unified line shape semi-classical theory which contains the impact as well the quasistatic limits. Clearly understanding the variation of shape of the two fine-structure components of the 3s?3p line with increasing helium density allows us to understand experimental spectra of a Na atom attached to He nanodroplets. We compare our collisional approach to path integral Monte Carlo calculations using the same ab initio Na-He molecular potentials.     

Designing of Optical Fiber Sensing Probe

Evanescent wave configuration has been extensively used in the development of fiber-optic sensor for different biomedical applications. In the present investigation we have theoretically proposed the designing of single-mode and multimode optical fiber sensing probes, which can be prepared by removing a few centimeters of cladding near the distal end of the step index optical fiber. In this theoretical study, we found that the removal of cladding causes V-number mismatching and this has led to the loss of signal acquisition from the sensing region. Therefore, to minimize these losses we have proposed to reduce the radius by step etch and tapering technique. It was found that step etching and tapering enhances the strength and penetration depth of the evanescent wave significantly.