Computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde

A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones. Vibrational frequencies were calculated at the B3LYP/6-31G* level. The calculated vibrational frequencies enabled us to interpret the appearance of two bands corresponding to the C=O stretching mode of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde. The first band corresponded to the 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde structure where the aldehyde group O atom was above the benzene or naphthalene ring. The other band was due to the O atom of the aldehyde group pointing out of the benzene or naphthalene ring.     

Zebrafish embryo development in a microfluidic flow-through system

The zebrafish embryo is a small, cheap, whole-animal model which may replace rodents in some areas of research. Unfortunately, zebrafish embryos are commonly cultured in microtitre plates using cell-culture protocols with static buffer replacement. Such protocols are highly invasive, consume large quantities of reagents and do not readily permit high-quality imaging. Zebrafish and rodent embryos have previously been cultured in static microfluidic drops, and zebrafish embryos have also been raised in a prototype polydimethylsiloxane setup in a Petri dish. Other than this, no animal embryo has ever been shown to undergo embryonic development in a microfluidic flow-through system. We have developed and prototyped a specialized lab-on-a-chip made from bonded layers of borosilicate glass. We find that zebrafish embryos can develop in the chip for 5 days, with continuous buffer flow at pressures of 0.005-0.04 MPa. Phenotypic effects were seen, but these were scored subjectively as 'minor'. Survival rates of 100% could be reached with buffer flows of 2 μL per well per min. High-quality imaging was possible. An acute ethanol exposure test in the chip replicated the same assay performed in microtitre plates. More than 100 embryos could be cultured in an area, excluding infrastructure, smaller than a credit card. We discuss how biochip technology, coupled with zebrafish larvae, could allow biological research to be conducted in massive, parallel experiments, at high speed and low cost.     

One-pot synthesis of 1,2,4,5-tetrasubstituted and 2,4,5-trisubstituted imidazoles by zinc oxide as efficient and reusable catalyst

Abstract  

ZnO is an efficient, readily available, and reusable catalyst for the one-pot synthesis of 1,2,4,5-tetrasubstituted and 2,4,5-trisubstituted imidazoles. This procedure is very simple and affords excellent yields.     

Design considerations to improve high temperature characteristics of 1.3 μm AlGaInAs-InP uncooled multiple quantum well lasers: Strain in barriers

Uncooled multiple quantum well lasers have great attraction because of their lower power dissipation and smaller size than traditional semiconductor lasers. In this study we will investigate the strain effect in barriers of 1.3 μm AlGaInAs-InP uncooled multiple quantum well lasers. We simulate a laser structure using a band-to-band transition approach. Single effective mass theory has been used for conduction band and Kohn-Luttinger Hamiltonian has been solved for valance band to obtain quantum states and envelope wave functions in the structure. In the case of unstrained barriers, the results have good agreement with a real device fabricated and presented in one of the references. Our main work is proposal of 0.2% compressive strain in the structure Barriers that cause 20% improvement in mode gain-current density characteristic. Significant reduction in leakage current density and Auger current density characteristics is also obtained at 85 °C. Optical gain-photon energy spectrum is increased more than 3% proportional to unstrained barriers.     

Characteristics and nature of the halogen-bonding interactions between CCl3F and ozone: a supermolecular and SAPT study

The strength and nature of the halogen-bond interactions in CCl₃F···O₃ complexes were examined by means of ab initio quantum-chemical calculations and symmetry-adapted perturbation theory (SAPT). Our calculations predict a trifurcated C–Cl···O interaction for the global minimum of CCl₃F···O₃ complex and several local minima, differing slightly in energy, separated by very low barriers. The calculations, which include a rigorous decomposition of the interaction energies, also indicate that the interaction of CCl₃F molecule with O₃ is characterised by contributions from both electrostatic and dispersion energies, with the contribution of the latter being dominant. The evaluated SAPT interaction energies for the CCl₃F···O₃ complexes are generally in good agreement with those obtained using the supermolecule CCSD(T) method, suggesting that SAPT is a proper method to study the intermolecular interactions in these complexes.     

Normal distribution profile for doping concentration in multilayer tunnel junction

In this paper, the effect of doping concentration and layer thickness on the performance of tunnel junctions (TJs) is studied. We investigate the behavior of single, double and triple layer structures of TJs. Triple layer structure shows better performance in comparison with the other structures and can reach the higher tunneling current besides lower voltage drop. Also, the behavior of the triple layer TJ with different doping concentration profiles is studied. We propose a new normal distribution profile for doping concentration in multilayer TJs which shows better performance in comparison with the linear and graded doping concentration profiles. The higher $\upalpha $ parameters in normal distribution enhance the device performance with increasing the smoothness of doping variations in the center and edge of the TJ. Finally, we examine different thicknesses of triple layer TJ in order to achieve the optimum structure.     

A fast and sensitive nanosensor based on MgO nanoparticle room-temperature ionic liquid carbon paste electrode for determination of methyldopa in pharmaceutical and patient human urine samples

In this study, we describe an ionic liquid–MgO nanoparticle modified carbon paste electrode (MgO/NPs/IL/CPE) was used as a simple, fast, and sensitive tool for the investigation of the electrochemical oxidation of methyldopa (MDOP) using voltammetric methods. The MgO/NPs was characterized with different methods such as TEM, SEM, and XRD. The oxidation peak potential of the MDOP at a surface of MgO/NPs/IL/CPE appeared at 450 mV that was about 100 mV lower than the oxidation peak potential at the surface of the traditional carbon paste electrode (CPE) under similar conditions. The electro-oxidation of MDOP occurred in a pH-dependent 2e^? and 2H⁺ process, and the electrode reaction followed a diffusion-controlled pathway. Under optimal conditions at pH 7.0, the anodic peak currents increased linearly with the concentration of MDOP in the range of 0.08–380 μmol L^?1 with a detection limit of 0.03 μmol L^?1 (3σ). The proposed sensor was successfully applied to the determination of MDOP in real samples such as drug and urine.     

Numerical analysis of InGaAs–InP multiple-quantum well laser emitting at 2 {\upmu }m

Multiple-quantum well InGaAs laser structures emitting at 2  \(\upmu \) m with different barriers are modeled using commercial software that combines gain calculation with 2-D simulations of carrier transport and waveguiding. The model is calibrated using experimental results. The simulated results show a non-uniform distribution of carriers in different quantum wells with InGaAlAs barriers which affects their contribution to the gain. The carrier uniformity and a reduction in threshold current density are observed when we use an InGaAs barrier material. The quantum well number was varied from 2 to 4 in both structures and a comparison of the threshold current and its variation with temperature were investigated.     

Synthesis of 5-substituted 1H-tetrazoles and oxidation of sulfides by using boehmite nanoparticles/nickel-curcumin as a robust and extremely efficient green nanocatalyst

Nickel-anchored curcumin-functionalized boehmite nanoparticles (BNPs@Cur-Ni) as a robust and versatile nanocatalyst was synthesized and well-characterized by using Fourier transform infrared (FT-IR), transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), X-ray mapping, thermogravimetric analysis (TGA), differential thermal analysis (DTA), Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), and inductively coupled plasma optical emission spectroscopy (ICP-OES). The synthesis of 5-substituted 1H-tetrazoles and the oxidation of sulfides were conducted by BNPs@Cur-Ni with excellent turnover number (TON) and turnover frequency (TOF) outcomes. Also, the catalyst was reused for several sequential runs without Ni leaching or decreasing in reaction yield. Utilizing the curcumin and boehmite with a natural source as well as poly(ethylene glycol) (PEG) as a solvent in this simple protocol can be based on green chemistry rules.     

Heat transfer enhancement inside an eccentric cylinder with an inner rotating wall using porous media: a numerical study

Journal of Thermal Analysis and Calorimetry - Porous media insert is a simple technique to enhance heat transfer, which has been used in different applications. This useful passive improvement...