A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

Desulfurization of a simulated diesel fuel by different adsorbents was studied in a fixed-bed adsorption process operated at ambient temperature and pressure.  Three different adsorption beds were used, commercial activated carbon, Cu-Y zeolite, and layered bed of 15wt% activated carbon followed by Cu-Y zeolite.Initially Y-zeolite was prepared from Iraqi rice husk and then impregnated with copper. In general, the adsorbents tested for total sulfur adsorption capacity at break through followed the order Ac/Cu-Y zeolite>Cu-Y zeolite>Ac. The best adsorbent, Ac/Cu-Y zeolite is capable of producing more than 30 cm3 of simulated diesel fuel per gram of adsorbent with a weighted average content of 5 ppm-S, while Cu-Y zeolite producing of

This study includes adding chemicals to gypseous soil to improve its collapse characteristics. The collapse behavior of gypseous soil brought from the north of Iraq (Salah El-Deen governorate) with a gypsum content of 59% was investigated using five types of additions (cement dust, powder sodium meta-silicate, powder activated carbon, sodium silicate solution, and granular activated carbon). The soil was mixed by weight with cement dust (10, 20, and 30%), powder sodium meta-silicate (6%), powder activated carbon (10%), sodium silicate solution (3, 6, and 9%), and granular activated carbon (5, 10, and 15%). The collapse potential is reduced by 86, 71, 43, 37, and 35% when 30% cement dust, 6% powder sodium meta-silicate, 10% powder activated

The adsorption of Pb(II) ions onto bentonite and activated carbon was investigated. The effects of pH, initial adsorbent dosage, contact time and temperature were studied in batch experiments. The maximum adsorption capacities for bentonite and activated carbon were 0.0364 and 0.015 mg/mg, respectively. Thermodynamic parameters such as Gibbs free energy change, Enthalpy change and Entropy change have been calculated. These thermodynamic parameters indicated that the adsorption process was thermodynamically spontaneous under natural conditions and the adsorption was endothermic in nature. Experimental data were also tested in terms of adsorption kinetics, the results showed that the adsorption processes followed well pseudo second- order

The proposed work is an attempt to investigate the stability of the nonlinear system by using a whale optimization algorithm as of one of the meta-heuristic optimization methods, and this investigation was conducted on a single inverted pendulum as a study model. The evaluation measures which were used in this article values of gain and sliding surface of the conventional sliding mode controller to illustrate the extent of the system`s stability. Furthermore, control action, the relationship between error and its derivative, desired, and actual position in addition to sliding response graphically showed the feasibility of the proposed solution. The attained results illustrated considerable improvement in the settling time and minimizing the

Abstract To ensure that the distribution system has safe drinking water. It is necessary to know the residual chlorine concentrations at various points in the network. A chlorine photometer device was used to measure twenty points taken every day for a week at a selected time in the distribution system. Both pressures and flows in the network were measured using bourdon gauge and Tuf-2000H Handheld Digital ultrasonic flow meters. WaterGEMS CONNECT Edition update one software was used to simulate the flow in the network. The Baghdad water department provided the data about the network, such as the lengths of pipes, the layout of the network, and pipes diameters. The network calibrated consists of 781 pipes of different lengths and 542 juncti

In the present study, the removal of zinc from synthetic waste water using emulsion liquid membrane extraction technique was investigated. Synthetic surfactant solution is used as the emulsifying agent. Diphenylthiocarbazon (ditizone) was used as the extracting agent dissolved in carbon tetrachloride as the organic solvent and sulfuric acid is used as the stripping agent. The parameters that influence the extraction percentage of Zn+2 were studied. These are the ratio of volume of organic solvent to volume of aqueous feed (0.5-4), ratio of volume of surfactant solution to volume of aqueous feed (0.2-1.6), pH of the aqueous feed solution (5-10), mixing intensity (100-1000) rpm, concentration of extracting agent (20-400) ppm, surfactant co

The dispersion of supported Pt and Pt–Ir reforming catalysts have been studied, after treatment with oxidative and reducing atmosphere. Methylcyclohexane dehydrogenation reaction in the absence of hydrogen was used as a test reaction. An attempt was made to relate the behavior of the catalysts upon subject to reaction, to the dispersion of the same type of catalysts upon treatment with similar atmosphere and temperatures which appeared in literature. The total conversion of reaction can be explained by a change in metal dispersion. Thus, methylcyclohexane dehydrogenation reaction appears to be a really “structure sensitive” reaction.

      The toluene yield increases as the oxidation temperature i

The article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used