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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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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), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Science
Quantum Mechanical Calculations and Electrochemical Study of Vibrational Frequencies, Energies in Some Flavonoids molecules
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      Quantum mechanical computations is conducted using DFT (Density Functional Theory) and PM3 (Parameterized Model 3), also, using DFT of (B3LYP) with a 6-311++G (d, p) with G09 application. These molecular three components include structure, electronic charge density and energetic characteristics of chosen phytomedicine compounds. The impact of functional groups on physical characteristics were studied using myricetin, linebacker, and flavone because of their chemical structures. For phytomedicine compounds, we utilized quantum mechanical simulations to estimate bond length, energy, vibration(vib.) modes, charge density and mechanical properties (cruelty, strength, stiffness, for the measurements of the lengths and energy of the

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
Monitoring of the Vertical Settlement In Heavy Structures By Precise Levelling
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Monitoring and analysing of the vertical deformations or the settlements of the structures is one of the main research fields in geodetic applications, which is considered a precise periodic measurement, made at different epochs to investigate these deformations on heavy structures.
In this research, the deformation measurements were carried out on one of Baghdad University buildings,” Building of Computers Department” of dimensions (70.0 * 81.3 m.). Due to some cracks observed in their walls, it was necessary to monitor the vertical displacement of this building at some particular monitoring points by constructing a vertical network and measured in different epochs. The first epoch (zero epoch) was carried out in April 2006, the

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Publication Date
Sat Jan 12 2019
Journal Name
Journal Of The College Of Education For Women
Strategic Analysis for the Grain Grinders' establishments in Baghdad governorate and problems suffered by the industry, along with the possibility to predict its products
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Geography of industry has been considered a branch of important economic geographical branches. This importance has been regarded as a reflection on the industrial sector contribution in economies of any state since they contribute into the total national product ; it also assimilates a huge number of labor hands . The industry of grains grinding has been considered as one of the main food industries having a main role in satisfying the need of the population from the foods. The industry is continued to use the food as daily meal . Here, it should predict the population in Baghdad and for every district until the end of 2025 and knowing either these grains grinders are able to meet and satisfy the needs of populations of flours, making s

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Comparative Study for Organic and Inorganic Draw Solutions in Forward Osmosis
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The present work aims to study forward osmosis process using different kinds of draw solutions and membranes. Three types of draw solutions (sodium chloride, sodium formate, and sodium acetate) were used in forward osmosis process to evaluate their effectiveness with respect to water flux and reverse salt flux. Experiments conducted in a laboratory-scale forward osmosis (FO) unit in cross flow flat sheet membrane cell.  Three types of membranes (Thin film composite (TFC), Cellulose acetate (CA), and Cellulose triacetate (CTA)) were used to determine the water flux under osmotic pressure as a driving force. The effect of temperature, draw solution concentration, feed and draw solution flow rate, and membrane types, were studied with

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Words and structures refer in Alms Studying Languagal
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Alms (or Zakat) is one of the Pillar of Islam and it was atask imposed on
Muslims. Becomes of the importance of this task and its influence on the human
Psychic in particular and on the Society in general this study aims at Studying the
words that it refers to in the Holy Quran, At the beginning the researcher has
introduced the words it refers to, and the significance of each in the Holy Quran and
the Speciality of each one of such words, then the Structures they donet have been
also introduced, whether such structures are descriptive, adverbial or verbal.This was
introduced in addition to explaining the influence of changing the Shape of such
words in emphasizing the meaning and the influence of Portraiting styl

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Publication Date
Fri Mar 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Enhancement of Biogas production and organic reduction of sludge by different pre-treatment processes
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Anaerobic digestion (AD) is the most common process for dealing with primary and secondary wastewater sludge. In the present work, four pre-treatment methods (ultrasonic, chemical, thermal, and thermo-chemical) are investigated in Al-Rustumya Wastewater Treatment plant in order to find their effect on biogas production and volatile solid removal efficiency during anaerobic digestion.
Two frequencies of ultrasonic wave were used 30 KHz and 50 KHz during the pre-treatment. Sodium hydroxide was added in different amounts to give three pH values of 9, 10 and 11 in chemical pre-treating processes. The sludge was heated at 60oC and 80oC through thermal pre-treatment experiment. Also, the sludge was treated thermo-chemically at 80 oC and pH

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Publication Date
Thu Dec 23 2021
Journal Name
Iraqi Journal Of Science
Effect of Organic and Non Organic Acids on the Blend PES/PS/PVDF Polymer Membranes Efficiency for Microbial Fuel Cell
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     In this work proton exchange membranes were prepared by a modified microwave casting solution technique, using the polymers blend (polyethersulfone (PES), polystyrene (PS), polyvinylidenefluride (PVDF)). Modified casting method was used to overcome the poor compatibility between hydrophilic, (PES, PS) and hydrophobic PVDF, by cooling the substrate during the film casting process to (4.5-5.5oC). Membranes were chemically modified by three reaction types to study the differences between their effects on the required properties for microbial fuel cell application. These methods use blend organic sulfonic acid precasting process and sulfonation by sulfuric acid post-casting process (APS), blending organic

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Publication Date
Thu Mar 01 2018
Journal Name
Journal Of Engineering
Permeability Estimation by Using the Modified and Conventional FZI Methods
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There many methods for estimation of permeability. In this Paper, permeability has been estimated by two methods. The conventional and modified methods are used to calculate flow zone indicator (FZI). The hydraulic flow unit (HU) was identified by FZI technique. This technique is effective in predicting the permeability in un-cored intervals/wells. HU is related with FZI and rock quality index (RQI). All available cores from 7 wells (Su -4, Su -5, Su -7, Su -8, Su -9, Su -12, and Su -14) were used to be database for HU classification. The plot of probability cumulative of FZI is used. The plot of core-derived probability FZI for both modified and conventional method which indicates 4 Hu (A, B, C and D) for Nahr Umr forma

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Publication Date
Sat Jan 01 2022
Journal Name
Rsc Advances
Antioxidant properties of butylated phenol with oxadiazole and hydrazone moiety at <i>ortho</i> position supported by DFT study
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Two series of 1,3,4-oxadiazole derivatives at the sixth position of the 2,4-di-tert-butylphenol group were synthesized.

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
The efficiency of some plant extracts for growth inhibition of Candida albicans and Trichophytonmentagrophytes
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Plant extracts occupied a big place in diseases treatment and preserving human health because, they contain many active substances that can be exploited in the field of pharmaceutical manufacturing from natural materials. Therefore, this study was conducted to evaluate the effect of different concentrations of plant extracts for each of Nigella sativa, Alliumsativum and Allium cepa against the fungal growth of Candida albicans that cause many skin diseases and infections to humans as well as Trichophyton mentagrophytes, which affects the hair, skin and nails. These two fungi have been isolated and diagnosed from people who have skin infection. Both fungal isolates were treated with extracts of Nigella sativa, Alliumsativum and Allium cepa

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