Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 05 was used to investigate the geometrical structure of SnO2 cluster nanostructures and the nitrogen molecule. Spectroscopic analysis of the force constant, IR, Raman scattering and reduced masses as a function of frequencies had been investigated and compared to the experimental value of longitudinal optical (LO) modes of 690[Formula: see text]cm[Formula: see text] for SnO2 and 1600[Formula: see text]cm[Formula: see text] for NO2.
Form of investment in infrastructure important factor to drive economic growth in any country, with the dwindling ability of governments to provide the necessary funds for such investments, emerged as a rising trend for private sector involvement in public projects and infrastructure, and one of these trends is the build-operate-transfer system (BOT), which commonly used in various developed and developing countries as one of the tools used in the implementation of these investments, as the private sector under this system design, finance, build and operate the project, and are re-administration of the state after a certain period under a contractual agreement between the parties of the contract. As this system provides majo
... Show MoreKnowledge of permeability is critical for developing an effective reservoir description. Permeability data may be calculated from well tests, cores and logs. Normally, using well log data to derive estimates of permeability is the lowest cost method. This paper will focus on the evaluation of formation permeability in un-cored intervals for Abughirab field/Asmari reservoir in Iraq from core and well log data. Hydraulic flow unit (HFU) concept is strongly related to the flow zone indicator (FZI) which is a function of the reservoir quality index (RQI). Both measures are based on porosity and permeability of cores. It is assumed that samples with similar FZI values belong to the same HFU. A generated method is also used to calculate permea
... Show MoreIn this paper, we will focus to one of the recent applications of PU-algebras in the coding theory, namely the construction of codes by soft sets PU-valued functions. First, we shall introduce the notion of soft sets PU-valued functions on PU-algebra and investigate some of its related properties.Moreover, the codes generated by a soft sets PU-valued function are constructed and several examples are given. Furthermore, example with graphs of binary block code constructed from a soft sets PU-valued function is constructed.
The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
This dissertation studies the application of equivalence theory developed by Mona Baker in translating Persian to Arabic. Among various translation methodologies, Mona Baker’s bottom-up equivalency approach is unique in several ways. Baker’s translation approach is a multistep process. It starts with studying the smallest linguistic unit, “the word”, and then evolves above the level of words leading to the translation of the entire text. Equivalence at the word level, i.e., word for word method, is the core point of Baker’s approach.
This study evaluates the use of Baker’s approach in translation from Persian to Arabic, mainly because finding the correct equivalence is a major challenge in this translation. Additionall
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The current research aims to identify the effect of the proposed strategy in accordance with realistic mathematics on the achievement and mathematical Interrelation of third Intermediate students. Two samples were tested from the middle third grade in a school affiliated with the General Directorate of Baghdad- Rusafa, the first for the academic year (2022-2021). The experimental group is (30) students taught according to the proposed strategy, and the control group is (30) students based on the traditional method. To achieve the research objective, the researchers developed a test for achievement consisting of (30) items and a test of sports interconnection composed of (20) items. The results of the stu
... Show MoreThis study was undertaken to introduce a fast, accurate, selective, simple and environment-friendly colorimetric method to determine iron (II) concentration in different lipstick brands imported or manufactured locally in Baghdad, Iraq. The samples were collected from 500-Iraqi dinars stores to establish routine tests using the spectrophotometric method and compared with a new microfluidic paper-based analytical device (µPAD) platform as an alternative to cost-effective conventional instrumentation such as Atomic Absorption Spectroscopy (AAS). This method depends on the reaction between iron (II) with iron(II) selective chelator 1, 10-phenanthroline(phen) in the presence of reducing agent hydroxylamine (HOA) and sodium acetate (NaOAc) b
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This research addressed the cultural factors that are affecting the communicator in international public relations in light of the theory of the cultural relativism. The research aimed to find out the nature of cultural differences between societies and how can for professionals in international public relations understanding the culture of other and communicate with him peacefully. The researcher used qualitative and interpretative methodology. Some of the important results of the research are: The Communities are affected by cultural factors that are composed from values, customs, traditions, prevailing and inherited ethic, languages, religious beliefs, fashion, gender, colors indi |
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 MoreHydrate dissociation equilibrium conditions for carbon dioxide + methane with water, nitrogen + methane with water and carbon dioxide + nitrogen with water were measured using cryogenic sapphire cell. Measurements were performed in the temperature range of 275.75 K–293.95 K and for pressures ranging from 5 MPa to 25 MPa. The resulting data indicate that as the carbon dioxide concentration is increased in the gas mixture, the gas hydrate equilibrium temperature increases. In contrast, by increasing the nitrogen concentration in the gas mixtures containing methane or carbon dioxide decreased the gas hydrate equilibrium temperatures. Furthermore, the cage occupancies for the carbon dioxide + methane system were evaluated using the Van der Wa
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