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.
Each book has a specific style in which its author walks on it from its beginning to its end, and the Holy Qur’an is a book that compiled many methods that were indicative of its miracle, and that it is one unit even though it has been astrologer for twenty-three years.
There is no doubt that knowledge of the Qur’anic methods is one of the pillars of the approach that deals with any of the Qur’an, and the multiplicity of Qur’anic methods is a fact that has many causes. It has been expressed by the Qur’anic discharge and the conjugation of verses to bring them to different methods, and on multiple forms such as nominal, actual, singular Qur’an, presentation, delay, deletion, mention, abbreviation and redundancy. The Qur'ani
This study aimed to know the impact of the capital structure measured by the ratio of financing to short-term capital and the ratio of financing to long-term capital on the profitability of companies, as measured by the rate of return on assets and the rate of return on equity. The study was applied to industrial sector companies listed in the Iraq Stock Exchange. The financial number of (14) companies, and (4) companies were selected that met the conditions for selecting the study sample. The study methodology relies on the analytical method as it is more appropriate to the nature, scope and objectives of the study, and the ready-made statistical program "SPSS" will be used to analyze the relationships and influence between the
... Show MoreA set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreParkinson’s disease (PD) consider as a progressive ageing neurodegenerative disease, Parkinson’s consider as a heterogenous disease, with mainly initiate through correlation between genetic and epigenetic by inducing of different factors on some related genes, these factors like (environmental, toxicants, nutrition, heavy metals, pesticides, some drugs) and also(trauma on head ,strokes) in addition to unknown reasons which cause an idiopathic PD .Current study aims to focusing on specific related PD gene called SNCA by single nucleotides polymorphism (rs2619363) as a risk factor for PD initiation disease in PD patients in addition to study the effect of polymorphisms on random Iraqi patients with different gastrointestinal
... Show MoreThe effect of compound machine on wheat/ AlNoor cultivar was studied based on some technical indicators. were tested under three speeds ( 2.541, 3.433 and 4.091km.hr-1) and three tillage depths (14, 16 and 18cm). The experiments were conducted in a factorial experiment under complete randomized design with three replications. The results showed that the 2.541km.hr-1 practical speed was significantly better than other two speed in all studied conditions. Except for the FC, which achieved the best results with the third speed 4.091 km.hr-1. mechanical parameters, plant growth parameters and yield and growth parameters. The 1
Ground state energies and other properties of 2S shell for some atoms as Be(Z=4), B(Z=5), C(Z=6) and N(Z=7) were calculated by using Hartree-Fock wave function. We found the values of potential energies in hartree unit (3.8369, 6.78565, 10.18852 and 14.41089) respectively and the other proprieties like expectation values of the position < r1m > were in agreement with the published results. All the studied atomic properties were normalized.