Electronic and transport properties of monolayer graphene defected by one and two carbon ad-dimers

Using density functional theory combined with non-equilibrium Green’s function method, we have investigated the electronic and transport properties of graphenes defected by one and two carbon ad-dimers (CADs), placed parallel to the graphene lattice. Addition of these CADs to graphenes creates 3D paired pentagon–heptagon defects (3D-PPHDs). The band structure, density of states (DOS), quantum conductance, projected DOS, as well as the current–voltage characteristic per graphene super-cells containing each type of 3D-PPHD are calculated. The local strain introduced to graphene by 3D-PPHDs forces the C-bonds in the dimers to hybridize in sp ³-like rather than sp ²-like orbitals, creating localized states at the center of the corresponding defect below the Fermi energy. Simulations show that the zero-bias conductances per super-cells containing defects created by one and two CADs exhibit dip about ~0.579 and ~0.253 eV below their corresponding Fermi levels, respectively. These can be attributed to the localized states around the same energy levels. Simulations also show that the enhanced carriers scatterings within the graphenes defected by the 3D-PPHDs have increased their overall resistances, as compared with the pristine graphene. Moreover, the current–voltage characteristic calculated per super-cell for each case shows that the current for those containing one and two CADs, at an applied voltage of 0.5 V, is ~5 and 13 % less than the current calculated for the pristine super-cell of the same size.     

Electrochemical determination of captopril in the presence of acetaminophen,tryptophan, folic acid,and l-cysteine at the surface of modified carbon nanotube paste electrode

Ionics - A novel carbon paste electrode (CPE) modified with 2,2′-[1,7–heptanediylbis(nitrilomethylidene)]-bis(4-hydroxyphenol) (DHB) and carbon nanotubes (CNTs) was prepared. At first,...     

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.     

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.