Influence of tungsten doping concentration on the electronic and optical properties of anatase TiO2

The structural, electronic and optical properties of tungsten-doped TiO₂ have been investigated using density functional theory with plane wave basis sets and ultrasoft pseuodopotential. Substitutional W doping at Ti sites create W 5d states just below the conduction band minimum while interstitial W doping gives isolated W 5d states in the middle of forbidden region. Averaged bond lengths show that W doping at Ti sites produce minimum structural distortion as compared to the interstitial W-doped TiO₂. Substitutional W-doped TiO₂ has better visible light absorption compared to interstitial W-doped TiO₂ and has stable configuration which provide reasonable explanation for the experimental findings. Tungsten doping in TiO₂ with different doping concentrations is investigated as an enabling concept for enhancing the visible light absorption. Optical properties show that optimal W doping concentration would improve the visible light absorption. 2.08% W doping concentration gives strong visible and ultraviolet light absorption among all doped models found consistent with experiments.     

Effect of gap opening on the quasiparticle properties of doped graphene sheets

We present numerical calculations of the effect of gap opening on the quasiparticle properties of a doped graphene sheet within G₀W-RPA approximation. We present results of the renormalized Fermi velocity suppression and the renormalization constant over a broad range of the energy gap values. We find that the renormalized velocity is density independent at large density values which is in agreement with recent experimental observations. We also show that the inelastic quasiparticle lifetime decreases by increasing the gap value. Finally, we show that the inelastic mean free path reduces by increasing the gap values but in the range of the typical gap values it is large enough and transport remains in the semi-ballistic regime.     

Interaction of longitudinal phonons with discrete breather in strained graphene

We numerically analyze the interaction of small-amplitude phonon waves with standing gap discrete breather (DB) in strained graphene. To make the system support gap DB, strain is applied to create a gap in the phonon spectrum. We only focus on the in-plane phonons and DB, so the issue is investigated under a quasi-one-dimensional setup. It is found that, for the longitudinal sound waves having frequencies below 6 THz, DB is transparent and thus no radiation of energy from DB takes place; whereas for those sound waves with higher frequencies within the acoustic (optical) phonon band, phonon is mainly transmitted (reflected) by DB, and concomitantly, DB radiates its energy when interacting with phonons. The latter case is supported by the fact that, the sum of the transmitted and reflected phonon energy densities is noticeably higher than that of the incident wave. Our results here may provide insight into energy transport in graphene when the spatially localized nonlinear vibration modes are presented.     

New 7-piperazinylquinolones containing (benzo[<Emphasis Type="BoldItalic">d</Emphasis>]imidazol-2-yl)methyl moiety as potent antibacterial agents

A series of 7-piperazinylquinolones containing a (benzo[d]imidazol-2-yl)methyl moiety were designed and synthesized as new antibacterial agents. The antibacterial activity of title compounds was evaluated against Gram-positive (Staphylococcus aureus, Staphylococcus epidermidis and Bacillus subtilis) and Gram-negative (Escherichia coli, Pseudomonas aeruginosa and Klebsiella pneumonia) microorganisms. Among the tested compounds, the N1-cyclopropyl derivative 4a showed the highest activity against S. aureus, S. epidermidis, B. subtilis and E. coli (\(\text {MIC} = 0.097\) \(\upmu \)g/mL), being 2–4 times more potent than reference drug norfloxacin. A structure-activity relationship study demonstrated that the effect of the nitro group on the benzimidazole ring depends on the pattern of substitutions on the piperazinylquinolone.     

A multistep collocation method for solving advection equations with delay

Advection equations with delay are appeared in the modeling of the dynamics of structured cell populations. In this article, we construct an efficient two-dimensional multistep collocation method for the numerical solution of a class of advection equations with delay. Equations with aftereffect and equations with both aftereffect and retardation of a state variable are considered. Computability of the algorithm and convergence properties of the proposed numerical method are analyzed for solutions in appropriate Sobolev spaces, and it is shown that the proposed scheme enjoys the spectral accuracy. Numerical examples are given and comparison with other existing methods in the literature is made to demonstrate the efficiency, superiority and high accuracy of the presented method.     

Analysis,design and simulation of MIM plasmonic filters with different geometries for technical parameters improvement

In this paper, four optical filter topologies based on metal–insulator–metal waveguides are proposed and the designed structures are investigated numerically using finite-difference timedomain method. Triangular-shaped adjunctions have been added to the filter structures to improve their transmission spectrum. These improved structures consist of air as the insulator and silver as the metal. The relative permittivity of metal has been described via the Drude,Drude–Lorentz, and Palik models. The first filter's transmission spectrum shows an acceptable transmittance. In the second optimized filter, the transmission spectrum has been improved. The transmittance spectrum can be tuned through adjusting the edge of the triangle in these four optimized filters. As a result, the bandwidths of resonance spectra can be adjusted. The theory of such tapered structures will be investigated by the tapered transmission line and will be solved with the transfer matrix method. This method shows a better performance and higher transmission efficiency in comparison with the basic structures. On the other hand, the final filter has been chosen as the best one because of its hexagonal resonator. The main reason for having a better result is due to a longer interaction length in comparison with the circular resonator. This in turn creates much better energy coupling and results in higher transmission.     

Analytical solution of three-dimensional Navier–Stokes equations for the flow near an infinite rotating disk

In this letter, we will consider variational iteration method (VIM) and Padé approximant, for finding analytical solutions of three-dimensional viscous flow near an infinite rotating disk. The solutions is compared with the numerical (fourth-order Runge–Kutta) solution. The results illustrate that VIM–Padé is an appropriate method in solving the systems of nonlinear equations. It is predicted that VIM–Padé can have wide application in engineering problems (especially for boundary-layer and natural convection problems).     

Organically modified montmorillonite and chitosan–phosphotungstic acid complex nanocomposites as high performance membranes for fuel cell applications

Nanocomposite membranes based on polyelectrolyte complex (PEC) of chitosan/phosphotungstic acid (PWA) and different types of montmorillonite (MMT) were prepared as alternative membranes to Nafion for direct methanol fuel cell (DMFC) applications. Fourier transform infrared spectroscopy (FTIR) revealed an electrostatically fixed PWA within the PEC membranes, which avoids a decrease in proton conductivity at practical condition. Various amounts of pristine as well as organically modified MMT (OMMT) (MMT: Cloisite Na, OMMT: Cloisite 15A, and Cloisite 30B) were introduced to the PEC membranes to decrease in methanol permeability and, thus, enhance efficiency and power density of the cells. X-ray diffraction patterns of the nanocomposite membranes proved that MMT (or OMMT) layers were exfoliated in the membranes at loading weights of lower than 3 wt.%. Moreover, the proton conductivity and the methanol permeability as well as the water uptake behavior of the manufactured nanocomposite membranes were studied. According to the selectivity parameter, ratio of proton conductivity to methanol permeability, the PEC/2 wt.% MMT 30B was identified as the optimum composition. The DMFC performance tests were carried out at 70 °C and 5 M methanol feed and the optimum membrane showed higher maximum power density as well as acceptable durability compared to Nafion 117. The obtained results indicated that owing to the relatively high selectivity and power density, the optimum nanocomposite membrane could be considered as a promising polyelectrolyte membrane (PEM) for DMFC applications.     

Synthesis of Diaryl Ethers Through the Copper-Catalyzed Arylation of Phenols with Aryl Iodides Using KF/Al2O3

An efficient synthesis of diaryl ethers by the copper-catalyzed arylation of phenols with a variety of aryl iodide susing KF/Al₂O₃ as a suitable base and CuI and 1,3 diphenyl-1,3 propandione as the catalyst is described.     

Mode-I interlaminar fracture behaviour of nanoparticle modified epoxy/basalt fibre-reinforced laminates

The effect of nano-reinforcements on fracture behaviour of bulk epoxy nanocomposites and mode-I interlaminar fracture toughness of filament-wound basalt fibre-reinforced laminates was studied. Fracture energy of the bulk epoxy nanocomposites significantly increased with acrylic tri-block-copolymer addition but remained unchanged with incorporation of nanoclay. Delamination fracture toughness was not influenced by the presence of nanoparticles in the matrix. Decreasing fibre volume fraction, on the other hand, significantly improved interlaminar fracture energy. Rigid fibres in these composites constrict the stress field ahead of the crack-tip. Hence, increasing resin content enhanced composite delamination energy by increasing the capacity for matrix deformation. Interlaminar crack propagation through the composite was observed to occur mainly by interfacial failure and matrix cracking.