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.
A 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 Moreأدى التغير السريع في البيئة الخارجية للمنظمة إلى ظهور حالة من التنافس الشديد مما زاد تخوف الشركات من فقدان الحصة السوقية والخسارة . مما حدا بالمنظمات إلى الاهتمام بوجود مدير يحمل صفات وخصائص قيادية لما فيه من ميزات في تنظيم الإنتاج ومقابلة الطلب وتقليل التكاليف وتطوير الأداء للحصول على ميزة تنافسية تحافظ او تزيد من حصتها السوقية وإرباحها .
تسعى الدراسة الى تحديد عدد من الاهداف كان اهمها معرفة الع
... Show Moreالغرض - تعتمد هذه الدراسة على المنهج الوصفي التحليلي من خلال جمع البيانات اللازمة وتحليلها، كون هذا المنهج يركز على استطلاع الآراء لعينة البحث وتوجهاتها ، وتهدف إلى تطوير نموذج يدرس العلاقة بين خلق المعرفة والبراعة التنظيمية في المصارف الخاصة العراقية والتحقق من صحته تجريبياً. التصميم / المنهجية / المدخل- تم إجراء مسح عبر استمارة استبيان لجمع البيانات من عينة من (113) مدير من مصارف تجارية خاصة بالإضافة إلى ذلك ا
... Show MoreBreast cancer is one of the most widespread cancers,depending on World Health Organization, cancer calculated for approximately 7.6 million incidences in 2008, whoever expected elevation in incidence is about 13.1 million in 2030. So that the current research investigates vitamin D role in the occurrence of this disease and explains if vitamin D has a positive effect on the incidence of disease, as well as measuring parathyroid hormone and estrogen levels. Three groups were included in this analysis: control healthy women, benign and malignant breast tumor women. All cases that were selected at the beginning of the disease diagnosis. According to statistical values vitamin D showed highly significant (P<0.001) decrease in benign (3.74±2.33
... 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.
SM ADAI, BN RASHID, Journal of Current Researches on Social Sciences, 2023
In this study the rate of infection in acute and chronic Toxoplasma gondii parasite that causes toxoplasmosis was determined. This study was Included 120 blood samples that collected from pregnant women revisions to some clinics and laboratories in Baghdad civil as well as 10 blood samples from non-infected women as a control group. All blood samples were collected in the first three months of the pregnancy period for detection toxoplasmosis by using serological tests of test kit ( Toxo , IgG.,Toxo , IgM ). To detect antibodies specialized type of IgG &IgM in acute and the chronic infection by Electro Clia manner using a Roche Cobas e411. The results showed that the total infection rate was (55.83)%, the rate of infection in acu
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