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 .
This project introduces a prospective material for photonic laser applications. The material is olive oil which is classified as organic compound, having a good nonlinear optical properties candidate to be used in photonic applications. A high purity sample of olive oil has been used. The theoretical calculation to generate third harmonic wave using olive oil has been determine using MATLAB program. THG (λ=355nm) intensity has been determined at two cases of sample thicknesses 1mm and 10mm. The minimum threshold incident intensity to obtain THG intensity are equal Iω=7530 mW/cm2 at L=1mm and Iω= 6220 mW/cm2 at L=10mm. The possibility of generation of third harmonic in olive oil inside
... Show MoreThe present study aims to evaluate the biosorption of reactive orange dye by using garden grass. Experiments were carried out in a batch reactor to obtain equilibrium and thermodynamic data. Experimental parameters affecting the biosorption process such as pH, shaking time, initial dye concentrations, and temperature were thoroughly examined. The optimum pH for removal was found to be 4. Fourier transform infrared spectroscopy analysis indicated that the electronegative groups on the surface of garden grass were the major groups responsible for the biosorption process. Four sorption isotherm models were employed to analyze the experimental data of which Temkin and Pyzhey model was found to be most suitable one. The maxim
... Show MoreThis paper presents a meta-heuristic swarm based optimization technique for solving robot path planning. The natural activities of actual ants inspire which named Ant Colony Optimization. (ACO) has been proposed in this work to find the shortest and safest path for a mobile robot in different static environments with different complexities. A nonzero size for the mobile robot has been considered in the project by taking a tolerance around the obstacle to account for the actual size of the mobile robot. A new concept was added to standard Ant Colony Optimization (ACO) for further modifications. Simulations results, which carried out using MATLAB 2015(a) environment, prove that the suggested algorithm outperforms the standard version of AC
... Show MoreThis study was performed on the Tigris River (Baghdad city section) during the period between December 2016 and December 2018 to assess seasonal variation in water quality using the Overall Index of Pollution (OIP). The OIP is one of the reliable tools for the assessment of surface water quality. To calculate OIP-values, eight parameters were measured ( pH, Dissolved Oxygen "DO", Biological Oxygen Demand "BOD", Total Dissolved Solid "TDS", Total Hardness "TH", calcium "Ca", Sulphate "SO4" and Alkalinity). The results showed the anthropogenic activities impact of Baghdad population that directly discharge of "inadequate treated" waste water to the river. OIP values were acceptable (1˃OIP˃ 1.7) in 2011, 2012, 2013 and 2018. However, in
... Show MoreNuclear structure of 20,22Ne isotopes has been studied via the shell model with Skyrme-Hartree-Fock calculations. In particular, the transitions to the low-lying positive and negative parity excited states have been investigated within three shell model spaces; sd for positive parity states, spsdpf large-basis (no-core), and zbme model spaces for negative parity states. Excitation energies, reduced transition probabilities, and elastic and inelastic form factors were estimated and compared to the available experimental data. Skyrme interaction was used to generate a one-body potential in the Hartree-Fock calculations for each selected excited states, which is then used to calculate the single-particle matrix elements. Skyrme interac
... Show MoreThe chemical, physical and toxicological effects on health of synthetic dyes that used as tracking dye in the electrophoresis requires seriously search about alternative tracking dye. The present study is aimed to find an alternative dye from safe food dyes which commonly used in food coloring. Five dyes were selected depending on their chemical properties and the availability in local market: Brilliant Blue FCF, Tartrazine, Sunset Yellow FCF, Carmoisine, and green traditional, three dyes were chosen to be mixed as loading buffer: Brilliant Blue FCF, Sunset Yellow FCF as a basic because it give the whole range size of most traditional loading buffers that available in market, and adding the Carmoisine as a new indicator for the bands less t
... Show MoreThis researchpaper includes the incorporation of Alliin at various energy levels and angles
With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b
... Show MoreToxicity with advanced glycation end products (AGEs) is a major problem in uremic patients. Treatment with peritoneal dialysis (PD) exacerbates AGE formation as a result of bioincompatibility of the conventional peritoneal dialysis fluid (PDF). The presence of glucose degradation products (GDPs) in PDF is the main cause of its bioincompatibility. Carnosine is an endogenous dipeptide with a powerful antiglycation/antioxidant activity. In an attempt to improve PDF biocompatibility, we evaluated the effect of carnosine in human peritoneal mesothelial cells (HPMC) incubated with PDF or GDPs in vitro. Methods: HPMC were incubated for short or prolonged time with PDF in the presence or absence of carnosine. Similarly, HPMC were incubated in the s
... Show More