The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11. The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energy and change in entropy of the overall reaction are equal to -548268.223 kcal/mol, 30831.951 kcal/mol and 48.552 cal/mol.deg, respectively. The activation energy is 46176.405 kcal/mol. The reaction rate is equal to .
Abstract
That Iraq's dependence on the revenues of the oil product in financing its development programs and growth rates , Making the economy affected by external forces represented by fluctuations in crude oil prices in the global market, Which is directly reflected on the performance and efficiency of the Iraqi economy.
The study adopted its objectives to analyze the time series for the period (1988 - 2015) through the use of standard and statistical methods, Four standard models were estimated to reach those targets, Where the results of the stability test showed instability of most variables at their original level, But to achieve stability when taking the first differences, While the result
... Show MoreA new Schiff base (HL2) ligand (4‐{2‐[(2‐hydroxy‐benzylidene)‐amino]‐ethyl}‐benzene‐1,2‐diol) has been synthesized by condensing of 4‐(2‐amino‐ethyl)‐benzene‐1,2‐diol and 2‐hydroxy‐benzaldehyde. In turn, its transition metal complexes were prepared, having the following general formulas: Ni(L2)2, Pd(L2)2, and Pt(L2)22Cl. The prepared ligand and its metal complexes Ni(II), Pd(II), and Pt(IV) have been characterized by Fourier transform infrared (FTIR) spectra, proton nuclear magnetic resonance (1H‐NMR
Aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor and 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is a potent ligand for AhR and a known carcinogen. While AhR activation by TCDD leads to significant immunosuppression, how this translates into carcinogenic signal is unclear. Recently, we demonstrated that activation of AhR by TCDD in naïve C57BL6 mice leads to massive induction of myeloid derived-suppressor cells (MDSCs). In the current study, we investigated the role of the gut microbiota in TCDD-mediated MDSC induction. TCDD caused significant alterations in the gut microbiome, such as increases in Prevotella and Lactobacillus, while decreasing Sutterella and Bacteroides. Fecal transplants from TCDD-treated
... Show MoreThe behavior and shear strength of full-scale (T-section) reinforced concrete deep beams, designed according to the strut-and-tie approach of ACI Code-19 specifications, with various large web openings were investigated in this paper. A total of 7 deep beam specimens with identical shear span-to-depth ratios have been tested under mid-span concentrated load applied monotonically until beam failure. The main variables studied were the effects of width and depth of the web openings on deep beam performance. Experimental data results were calibrated with the strut-and-tie approach, adopted by ACI 318-19 code for the design of deep beams. The provided strut-and-tie design model in ACI 318-19 code provision was assessed and found to be u
... Show MoreThis study depicts the removal of Manganese ions (Mn2+) from simulated wastewater by combined electrocoagulation/ electroflotation technologies. The effects of initial Mn concentration, current density (C.D.), electrolysis time, and different mesh numbers of stainless steel screen electrodes were investigated in a batch cell by adopting Taguchi experimental design to explore the optimum conditions for maximum removal efficiency of Mn. The results of multiple regression and signal to noise ratio (S/N) showed that the optimum conditions were Mn initial concentration of 100 ppm, C.D. of 4 mA/cm2, time of 120 min, and mesh no. of 30 (wire/inch). Also, the relative significance of each factor was attained by the analysis of variance (ANO
... Show MoreThis study depicts the removal of Manganese ions (Mn2+) from simulated wastewater by combined electrocoagulation/ electroflotation technologies. The effects of initial Mn concentration, current density (C.D.), electrolysis time, and different mesh numbers of stainless steel screen electrodes were investigated in a batch cell by adopting Taguchi experimental design to explore the optimum conditions for maximum removal efficiency of Mn. The results of multiple regression and signal to noise ratio (S/N) showed that the optimum conditions were Mn initial concentration of 100 ppm, C.D. of 4 mA/cm2, time of 120 min, and mesh no. of 30 (wire/inch). Also, the relative significance of each factor was attained by the analysis
... Show More2-benzamide benzothiazole complexes of Pd(II) , Pt(IV) and Au(III) ions were prepared by microwave assisted radiation. The ligand and the complexes were isolated and characterized in solid state by using FT-IR, UV-Vis spectroscopy, flame atomic absorption, elemental analysis CHNS , magnetic susceptibility measurements , melting points and conductivity measurements. The nature of complexes in liquid state was studied by following the molar ratio method which gave results approximately identical to those obtained from isolated solid state; also, stability constant of the prepared complexes were studied and found that they were stable in molar ratio 1:1.The complexes have a sequar planner geometry except Pt(IV) complex has octahedral .
... Show MorePhase change material (PCM) is considered as one of the most effective thermal energy storage (TES) systems to balance energy supply and demand. A key challenge in designing efficient PCM-based TES systems lies in the enhancement of heat transmission during phase transition. This study numerically examines the privilege of employing twisted-fin arrays inside a shell-and-tube latent heat storage unit to improve the solidification performance. The presence of twisted fins contributes to the dominating role of heat conduction by their curved shapes, which restricts the role of natural convection but largely aids the overall heat-transfer process during solidification. The heat-discharge