Enol-Keto tautomerism in 1-[(E)-1,3-benzothiazol-2-ylazo]naphthalen-2-ol has been studied using the B3LYP functional of density functional theory (DFT) with 6-31G(d,p) basis set. Relative and absolute energies, transition state geometries (TS), dipole moments, entropies, enthalpies and Gibbs free energies, equilibrium constants (KT) and rate of tautomerization (kr) were calculated. Also, the computations of geometries and vibration frequencies for the tautomers were calculated and compared. The results of the calculations showed that the enol form is the most stable form than other isomers, this might be due to intra-hydrogen bonding. The TS1 activation energies for tautomer A ↔ B, tautomer A ↔ C and tautomer B ↔ C are 92.65, 199.56 and 225.71 kJ/mol respectively. The TS1 is lower than TS2 by 102 kJ/mol, showing that A ↔ B and B ↔ C paths are thermodynamic control and A ↔ C path is a kinetic control. The overall calculated KT ≈ 1, indicating that all tautomers present in significant proportions.
Transient three-dimensional natural convection heat transfer due to the influences of heating from one side of an enclosure filled with a saturated porous media, whereas the opposite side is maintained at a constant cold temperature, and the other four sides are adiabatic, were investigated in the present work experimentally. Silica sand was used as a porous media saturated with distilled water filled in a cubic enclosure heated from the side,using six electrical controlled heaters, at constant temperatures of (60, 70, 80, 90, and 100oC). The inverse side cooled at a constant temperature of (24oC) using an aluminum heat exchanger, consisted of 15 channels feeded with constant temperature water. Eighty thermocouples were used to control t
... Show MoreThis work presents an experimental study of heat transfer and flow of distilled water and metal oxide nanofluid Fe3O4-distilled water at concentrations of (φ = 0.3, 0.6, 0.9 %) by volume in a horizontal pipe with constant magnetic field. All the tests are carried out with Reynolds number range (2900-9820) and uniform heat flux (11262-19562 W/m2). The results show that, the nanofluid concentration and magnetic intensity increase, the Nusselt number increases. The maximum enhancement in Nusselt number with magnetic nanofluid is (5.4 %, 26.4 %, 42.7 %) for volume concentration (0.3, 0.6, 0.9 %) respectively. The enhancement is maximized with magnetic intensity (0.1, 0.2, 0.3 tesla) respectively to (43.9, 44
... Show MoreBinary relations or interactions among bio-entities, such as proteins, set up the essential part of any living biological system. Protein-protein interactions are usually structured in a graph data structure called "protein-protein interaction networks" (PPINs). Analysis of PPINs into complexes tries to lay out the significant knowledge needed to answer many unresolved questions, including how cells are organized and how proteins work. However, complex detection problems fall under the category of non-deterministic polynomial-time hard (NP-Hard) problems due to their computational complexity. To accommodate such combinatorial explosions, evolutionary algorithms (EAs) are proven effective alternatives to heuristics in solvin
... Show MoreThe presence of dyes in wastewater has become a major issue all over the world. The discharge of dyes in the environment is concerned for both toxicological and esthetical reasons. In this study, the removal of dyes from aqueous solution by electrocoagulation using aluminum electrodes as cathode and anode were investigated with the electrocoagulation cell of 1litter. The study included: the impact of various operating parameters on the dyes removal efficiency like pH, NaCl concentration, distance between electrodes, voltage, initial dyes concentration and type of electrodes. The dye (congo red) concentrations were (50, 100, 150, and 200 ppm), stirring speed was 120 rpm at room temperature. pH used was maintained constant
... Show MoreThe extraction of Cupressus sempervirens L. or cypress essential oil was studied in this paper. This cypress oil was extracted by using the hydro-distillation method, using a clevenger apparatus. Cupressus sempervirens L. leaves were collected from Hit city in Al-Anbar province – Iraq. The influences of three important parameters on the process of oil extraction; water which used as a solvent to the solid ratio (5:1 and 14:1 (ml solvent/g plant), temperature (30 to 100 °C) and processing time, were examined to obtain the best processing conditions to achieve the maximum yield of the essential oil. Also, the mathematical model was described to calculate the mass transfer coefficient. Therefore, the best conditions, that were obtained in
... Show MoreIGF-1 is a protein produced by the liver in response to growth hormone stimulus.One important key in effectively preventing and treating osteo arthritis, is establishing a healthy balance of IGF-1. Leptin is a hormone produced by adipose tissue, acting as a sensor of fat mass in part of a negative feedback loop that maintains a set point for body fat stores. Leptin plays an important role in &nbs
... Show MoreIn this paper, the class of semi
This work focuses on the preparation of pure nanocrystalline SnO2 and SnO2:Cu thin films on cleaned glass substrates utilizing a sol-gel spin coating and chemical bath deposition (CBD) procedures. The primary aim of this study is to investigate the possible use of these thin films in the context of gas sensor applications. The films underwent annealing in an air environment at a temperature of 500 ◦C for duration of 60 minutes. The thickness of the film that was deposited may be estimated to be around 300 nm. The investigation included an examination of the structural, optical, electrical, and sensing characteristics, which were explored across various preparation circumstances, specifically focusing on varied
... Show MoreThe transfer function model the basic concepts in the time series. This model is used in the case of multivariate time series. As for the design of this model, it depends on the available data in the time series and other information in the series so when the representation of the transfer function model depends on the representation of the data In this research, the transfer function has been estimated using the style nonparametric represented in two method local linear regression and cubic smoothing spline method The method of semi-parametric represented use semiparametric single index model, With four proposals, , That the goal of this research is comparing the capabilities of the above mentioned m
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