In this work semi–empirical method (PM3) calculations are carried out by (MOPAC) computational packages have been employed to calculate the molecular orbital's energies for some organic pollutants. The long– chain quaternary ammonium cations called Iraqi Clays (Bentonite – modified) are used to remove these organic pollutants from water, by adding a small cationic surfactant so as to result in floes which are agglomerates of organobentonite to remove organic pollutants. This calculation which suggests the best surface active material, can be used to modify the adsorption efficiency of aniline , phenol, phenol deriviatives, Tri methyl glycine, ester and pecticides , on Iraqi Clay (bentonite) by comparing the theoretical results with experimental results achived in previous experimental studies between some organic pollutants and modified bentonite by (1- Hexadecyl pyridinium bromide) (HDPYBr). The theoretical calculation is made by using three surface active materials [1- (Hexadecyl pyridinium bromide) (HDPYBr), (1,12- Dipyridiniododecane dibromide) (DPYDDBr2) and Hexadecyl trimethyl ammonium bromide (HDTMA)]. Using (HDTMA) leads to the best adsorption efficiency for most pollutants involved in this study. The enthalpy of formations, dipole and energy of molecular orbitale HOMO and LUMO energies levels are calculated for all pollutants and the three surface active materials.
Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on
... Show MoreThe nuclear matter density distributions, elastic electron scattering charge formfactors and root-mean square (rms) proton, charge, neutron and matter radii arestudied for neutron-rich 6,8He and 19C nuclei and proton-rich 8B and 17Ne nuclei. Thelocal scale transformation (LST) are used to improve the performance radial wavefunction of harmonic-oscillator wave function in order to generate the long tailbehavior appeared in matter density distribution at high . A good agreement resultsare obtained for aforementioned quantities in the used model.
In this paper, the complexes of Shiff base of Methyl -6-[2-(diphenylmethylene)amino)-2-(4-hydroxyphenyl)acetamido]-2,2-dimethyl-5-oxo-1-thia-4-azabicyclo[3.2.0]heptane-3-carboxylate (L) with Cobalt(II), Nickel(II), Cupper(II) and Zinc(II) have been prepared. The compounds have been characterized by different means such as FT-IR, UV-Vis, magnetic moment, elemental microanalyses (C.H.N), atomic absorption, and molar conductance. It is obvious when looking at the spectral study that the overall complexes obtained as monomeric structure as well as the metals center moieties are two-coordinated with octahedral geometry excepting Co complexes that existed as a tetrahedral geometry. Hyper Chem-8.0.7
... Show MoreThe experiment was carried out to study the effect of variety and gibberellic acid in concentration (0 and 50)mg.lat-1 and BL in five concentration (0, 0.50 ,1 ,2 and 3)mg.ltr-1 and their interaction in some chemical Characteristics and total chlorophyll for Dill plant . the experiment designed according Randomized Complete Block Design (RCBD) and three replicates per treatment, compared to the average using less significant difference at the level of probability (0.05) , the results showed the following:- The effect of brassinolide with it,s concentrations led to obtain a significant increase in all the studied characteristics, so the superiority of the concentration of 2 mg.L-1 of brassinolide in each of Ca, Mg,Fe, and total chlorophyll T
... Show MoreThe aim of this study was to know the inhibition activity of squeezed grape waste extract on Bacillus stearpthermophilus by using three different tempretures degree 40, 60 and 80c, in order to reduce the time exposure of food for preservation. This study include two branchs: First: isolation and identification of Bacillus stearothermophilus from soil, 5 sample were collected from the soil of the college agriculture/Baghdad university. Samples were cultured on nutrient agar, microscopic and culturing tests were conducted and many biochemical tests were done. The isolates were cultivated at 55 c and 65 c for differentiate it from Bacillus coagulans which is can't grow at 65 co. The c
... Show MoreModified optical fiber sensors received increasing attention because of their superior properties over electrical sensors. These properties include their immunity towards electromagnetic interference and the ability to be deployed in corrosive and volatile environment. Several optical fiber platforms have been developed for chemical sensing applications based on modifying optical fiber cladding layer such as etched, tapered, D-shaped and etched-tapered. The modifications purpose is to extend the evanescent wave propagating out of the core physical dimensions. Thus, evanescent wave interaction with analyte is enhanced. Modified optical transducing platforms are integrated in gas sensing applications, such as ammonia. Modified optical
... Show MoreThe utilization of sugarcane molasses (SCM), a byproduct of sugar refining, offers a promising bio-based alternative to conventional chemical admixtures in cementitious systems. This study investigates the effects of SCM at five dosage levels, 0.25%, 0.50%, 0.75%, 1.00%, and 1.25% by weight of cement, on cement mortar performance across fresh, mechanical, thermal, durability, and density criteria. A comprehensive experimental methodology was employed, including flow table testing, compressive strength (7, 14, and 28 days) and flexural strength measurements, embedded thermal sensors for real-time hydration monitoring, water absorption and chloride ion penetration tests, as well as 28-day density determination. Results revealed clear
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