Ab initio investigation of the structural and unusual electronic properties of α-CuSe （klockmannite）

In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe （klockmannite） using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states （DOSs） are related to the local density approximation （LDA） functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×1022 hole/cm3. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between （001） planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.     

Diammonium hydrogen phosphate as a versatile and efficient catalyst for the one-pot synthesis of pyrano[2,3-<Emphasis Type="Italic">d</Emphasis>]pyrimidinone derivatives in aqueous media

Diammonium hydrogen phosphate, (NH(4))(2)HPO(4), was used as a catalyst for one-pot, three-component condensation reactions consisting of aromatic aldehydes, malononitrile and barbituric/thiobarbituric acid in aqueous ethanol at room temperature. This method has the advantages of a simple operation, mild reaction conditions, high yields, by using a less toxic and low cost chemical as a catalyst.     

On the dynamics of moving single bubble sonoluminescence

It is well known that the primary Bjerknes force is the origin of the trapping of sonoluminescing bubble in the sound field in liquid. In the present Letter, the quantitative investigation of the behavior of hydrodynamic force on the moving sonoluminescing (SL) bubble introduces the new role of stabilizing the trajectory motion of the bubble for primary Bjerknes force. Using a complete force balanced radial-translational dynamics, it is analytically discussed that by increasing the bubble distance from the antinode of the sound field the increase of the magnitude of inward Bjerknes force, controls the size of the domain of the bubble trajectory. At this time the wake produced by the rapid variation of the bubble's relative translational velocity to the surrounding liquid, changes the bubble direction of motion through the effect of history force. The required momentum for accelerating the SL bubble around the central antinode is produced by the added mass force at the bubble collapse. It is revealed in a re-examination of the coupled radial-translational dynamics for a trapping bubble that because of the bubble lower translational acceleration caused due to the lower added mass force and the bubble attraction towards the acoustic antinodes in presence of inward Bjerknes force, the small bubble will be trapped at the antinode of the sound field.     

Separate and simultaneous binding effects of aspirin and amlodipine to human serum albumin based on fluorescence spectroscopic and molecular modeling characterizations: A mechanistic insight for determining usage drugs doses

The binding of aspirin (ASA) and amlodipine (AML) to human serum albumin (HSA) in aqueous solution was investigated by multiple techniques such as fluorescence quenching, resonance light scattering (RLS), three-dimensional fluorescence spectroscopy, FT-IR and zeta-potential measurements in an aqueous solution at pH=7.4. For the protein-ligand association reaction, fluorescence measurements can give important clues as to the binding of ligands to proteins, e.g., the binding mechanism, binding mode, binding constants, binding sites, etc. Fluorescence spectroscopy showed that ASA and AML could quench the HSA fluorescence spectra, and this quenching effect became more significant when both ASA and AML coexisted. The results pointed at the interaction between HSA and both drugs as ternary systems decreasing the binding constant and binding stability of the HSA-drug complex as a binary system. Therefore, by reducing the amount of drugs transported to their targets, the free drug concentration of the target would be reduced, lowering the efficacy of the drugs. It was demonstrated that there exists antagonistic behavior between the two drugs when it comes to binding of HSA. Furthermore, the fluorescence results also showed that the quenching mechanism of HSA-drug complexes as binary and ternary systems is a static procedure. The number of binding sites of HSA-ASA, (HSA-AML)ASA, HSA-AML and (HSA-ASA) AML were 1.31, 0.92, 1 and 0.93, respectively. Due to the existence of the antagonistic action between ASA and AML, the binding distance r was reduced. The results of synchronous fluorescence and three-dimensional fluorescence spectra showed that the antagonistic action between ASA and AML would alter the micro-environment around Trp and Tyr residues. Moreover, the simultaneous presence of ASA and AML during binding to HSA should be taken into account in multidrug therapy, as it induces the necessity of a monitoring therapy owing to the possible increase of uncontrolled toxic effects. Molecular dynamic studies showed that the affinity of each of the drugs to HSA was reduced in the presence of significant amounts of the other. In the interaction of HSA with both drugs, the zeta potential of the ternary system is more negative than its binary counterpart. The zeta-potential results suggested induced conformational changes on HSA that confirmed the experimental and theoretical results.     

All-optical flip-flop by nonlinear coupling of microring and waveguide

Careful studies of coupling show that transmittance power between microring and waveguide is dependant to field intensity. Also more researches show that optical multistable behavior of microring had been affected by nonlinear power coupling efficiency in high field intensities. Operation of microring in nonlinear regions can be so useful in designing all optical switches and control techniques. In this paper has been proposed an all-optical flip-flop based on nonlinear treatment of microring.     

Ultrasound-assisted dehydrogenation of 5-acetyl-3,4-dihydropyrimidin-2(1H)-ones

In this study, various 5-acetyl-3,4-dihydropyrimidin-2(1H)-ones were synthesized and the dehydrogenation of these compounds by potassium peroxydisulfate in aqueous acetonitrile under thermal and sono-thermal conditions were investigated. Whereas the effect of the nature of 4-substituent influences the rate of reaction, the application of sonic waves decreases drastically the time of thermal reaction.     

The effect of corona discharge on free convection heat transfer from a horizontal cylinder

Free convection heat transfer from an isothermal horizontal cylinder in the presence of DC positive corona discharge with a blade edge emitter electrode has been studied experimentally and numerically. A Mach–Zehnder interferometer was used to determine the local Nusselt numbers. The effect of corona discharge on heat transfer from the cylinder was investigated at Rayleigh numbers in the range between 1500 and 5000. To find the details of the flow patterns and to further verify the experimental results, numerical simulations were also performed. It was found that the numerical results are in good agreement with experimental data. By increasing the applied voltage up to 15.5 kV, the corona discharge generates a recirculation zone around the blade and below the lower stagnation point of the cylinder. The effect of the recirculation zone becomes stronger near the breakdown voltage (17 kV) and it is responsible for a local decrease in the cooling of the cylinder around the lower stagnation point. The results indicate that corona discharge has a significant effect on the average Nusselt number at lower Rayleigh numbers whereas it has smaller effect at higher Rayleigh numbers.     

FREE VIBRATION ANALYSIS OF SIMPLY SUPPORTED BEAM WITH BREATHING CRACK USING PERTURBATION METHOD

In this paper, a new analytical method for vibration analysis of a cracked simply supported beam is investigated. By considering a nonlinear model for the fatigue crack, the governing equation of motion of the cracked beam is solved using perturbation method. The solution of the governing equation reveals the superhaxmonics of the fundamental frequency due to the nonlinear effects in the dynamic response of the cracked beam. Furthermore, considering such a solution, an explicit expression is also derived for the system damping changes due to the changes in the crack parameters, geometric dimensions and mechanical properties of the cracked beam. The results show that an increase in the crack severity and approaching the crack location to the middle of the beam increase the system damping. In order to validate the results, changes in the fundamental frequency ratios against the fatigue crack severities are compared with those of experimental results available in the literature. Also, a comparison is made between the free response of the cracked beam with a given crack depth and location obtained by the proposed analytical solution and that of the numerical method. The results of the proposed method agree with the experimental and numerical results.     

Studies of New Peroxyoxalate-H<Subscript>2</Subscript>O<Subscript>2</Subscript> Chemiluminescence System Using Quinoxaline Derivatives as Green Fluorophores

Quinoxaline derivatives are a great interest as fluorescent emitters for peroxyoxalate chemiluminescence. Reaction of peroxyoxalates such as bis-(2,4,6-trichlorophenyl) oxalate with H₂O₂ can transfer energy to fluorophore via formation of dioxetanedione intermediate. Two quinoxaline derivatives used as a fluorophore in this study which produce a green light in the chemiluminescence systems. The relationship between the chemiluminescence intensity and concentrations of fluorophore, peroxyoxalate, sodium salicylate and hydrogen peroxide was investigated. Kinetic parameters for the peroxyoxalate-chemiluminescence were also calculated from the computer fitting of the corresponding chemiluminescence intensity/time profiles. It was found that the biphenylquinoxaline can be used as an efficient green fluorescent emitter.