A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol

Structural Chemistry - The measured densities and viscosities of the binary mixtures of the isobutanol and 2-methylcyclohexanol were reported experimentally in a certain range of concentrations at...     

A highly sensitive spectrophotometric determination of ultra trace amounts of azide ion in water and biological samples after preconcentration using dispersive liquid-liquid microextraction technique

A simple and highly sensitive method developed for preconcentration and spectrophotometric determination of ultra trace amounts of azide ion (N ₃ ^? ) in water and biological samples using dispersive liquid-liquid microextraction (DLLME) technique. The method is based on ion association formation of azide ion with malachite green and extraction of the ion pairing product using DLLME technique. Some important parameters, such as reaction conditions and the kind and volume of extraction solvent and disperser solvent were studied and optimized. The calibration curve was linear in the range of 0.5–50 μg/L of azide ion. Also, the enrichment factor and extraction recovery obtained were 24.7 and 98.7%, respectively. The method was applied to the determination of azide ion in water and biological samples.     

Computational studies on the conformational preference of N-(Thiazol-2-yl) benzamide

N-(Thiazol-2-yl) benzamide 1 substructures are found in some of bioactive compounds. In some of protein/ligand co-crystals, the 1 moiety adopts a conformer in which the amide O and the thiazole S atoms are close. In fact, in the crystalline structure of 1 , the O—S distance is even shorter than Van der Waals radius. Although the natural bond orbital analysis finds a weak stabilizing interaction between O and S atoms, the attractive dipole–dipole interaction between the amide N─H and thiazole N atom seems to play a more significant role. Moreover, an intramolecular O—H hydrogen bonding in dimeric forms found to have an important role in the conformation preference of 1 . Computational details for the stability of conformers have been discussed using quantum theory of atoms in molecules, natural bond orbital (NBO) and noncovalent interaction index analysis.     

Spectroscopic analysis of the interaction between Co3O4 nanoparticles and acid phosphatase

Monatshefte für Chemie - Chemical Monthly - In this study, the structure and stability of acid phosphatase in its interaction with Co3O4 nanoparticles are evaluated through absorbance, enzyme...     

Rapid and green synthesis of 4H-benzo[b]pyrans using triethanolamine as an efficient homogeneous catalyst under ambient conditions

Research on Chemical Intermediates - 4H-benzo[b]pyrans were obtained rapidly in high yields using triethanolamine as an efficient, eco-friendly and low-cost basic catalyst. One-pot three-component...     

Monte Carlo simulation of a confined hard ellipse fluid

The structural and thermodynamic properties of a confined hard ellipse fluid are studied using Monte Carlo simulation. The angular, average number densities and order parameters of hard ellipses confined between hard parallel walls are obtained for various bulk densities, aspect ratios and wall separations. The results show that the effect of the existence of the wall on the molecular fluid structure, either on their directions or their locations, with respect to the bulk, especially close to the walls, is significant. For this system the pressure is also obtained and it is shown that the average density at the wall is proportional to the pressure, βP=〈ρ_w〉. Our simulation results show that the order parameters depend on the number of the particles in the box unless it exceeds thousand.     

Photovoltaic cells technology: principles and recent developments

Solar energy is one of the renewable energy resources that can be changed to the electrical energy with photovoltaic cells. This article accomplishes a comprehensive review on the emersion, underlying principles, types and performance improvements of these cells. Although there are some different categorizations about the solar cells, but in general, all of them can be divided to crystalline silicon solar cells, thin film technology, III–V multijunction cells, dye-sensitized solar cells, polymer solar cells and quantum structured solar cells. Thin film technology is investigated in two non-crystalline silicon solar cells and chalcogenide cells. We present a complete categorization of solar cells and discuss the recent developments of different types of solar cells. Indeed, this paper covers almost all of the development processes of solar cells from their emersion in 1939 up to now. Also, due to substantial effects of the light trapping techniques on the improvements of the solar cells, a comprehensive study has been carried out.     

Aeroelastic analysis of a rotating wind turbine blade using a geometrically exact formulation

In this paper, an aeroelastic analysis of a rotating wind turbine blade is performed by considering the effects of geometrical nonlinearities associated with large deflection of the blade produced during wind turbine operation. This source of nonlinearity has become more important in the dynamic analysis of flexible blades used in more recent multi-megawatt wind turbines. The structural modeling, involving the coupled edgewise, flapwise and torsional DOFs, has been performed by using a nonlinear geometrically exact beam formulation. The aerodynamic model is presented based on the strip theory, by applying the principles of quasi-steady and unsteady airfoil aerodynamics. Compared to the conventional steady aerodynamic model, the presented model offers a more realistic consideration of fluid–structure interactions. The resulting governing equation, expanded up to the third-order terms, is analyzed by using the reduced-order model (ROM). The ROM is developed by employing the coupled mode shapes of a cantilever blade under free loading condition. The specifications of the 5MW-NREL wind turbine are used in the simulation study. After verifying the ROM results by comparing them with those of the full FEM model, the model is used in additional static, modal and transient dynamics analyses. The results indicate the important effect of geometrical nonlinearity, especially for larger structural deformations. Moreover, nonlinear analyses reveal the important effects of torsion induced by lateral deformations. It is also found that the governing equation is more efficient, and sufficiently accurate, when it is developed by using the second-order kinetic terms, third-order potential terms and the second-order aerodynamic terms together with third-order damping. Finally, the effects of nonlinearities on the flutter characteristics of wind turbine blades are evaluated through frequency and dynamic analyses.