Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
In recent years, social media has been increasing widely and obviously as a media for users expressing their emotions and feelings through thousands of posts and comments related to tourism companies. As a consequence, it became difficult for tourists to read all the comments to determine whether these opinions are positive or negative to assess the success of a tourism company. In this paper, a modest model is proposed to assess e-tourism companies using Iraqi dialect reviews collected from Facebook. The reviews are analyzed using text mining techniques for sentiment classification. The generated sentiment words are classified into positive, negative and neutral comments by utilizing Rough Set Theory, Naïve Bayes and K-Nearest Neighbor
... Show MoreThe scholars of Arabic - may God reward them with the reward of the doers of good - laid down the rules of this language, the cycle of which never ceases to dazzle minds, so they adopted principles according to which they judged the denomination of this word, and the accusative of that, and determined in its light the worker and the done, until they reached us the rules and foundations of our dear language, and it is obvious that they differ. The origins of grammarians from one school of thought to another, or from one world to another, especially with regard to the subsidiary rules, and this difference was clearly reflected in what we have received from the rules, as we find a difference in the rulings that they restricted to the one fa
... Show MoreZerumbone (ZER), a natural compound has been extracted from Zingiber zerumbet with known pharmacological activities. The aim was to determine the anti-human Burkitt’s lymphoma (Raji) cell effect of ZER. The 3-(4,5-dimethylthiazol-2-yl)-2,5,-diphenyltetrazolium bromide (MTT) assay was used to determine cytotoxic effect while the Annexin-V-fluorescein isothiocyanate/propidium iodide-PI flow cytometric assays was used to determine apoptotic effect of ZER on the human Burkitt’s lymphoma (Raji) cell (ATCC CCL-86) cell line. The expressions of Bax, Bcl-2, and c-Myc genes were determined via real-time PCR. ZER suppressed the proliferation of Raji cells with a 48 h IC50 value of 5.1 μg/mL. Treated Raji cells also underwen
... Show MoreThe aim of this paper, is to study different iteration algorithms types two steps called, modified SP, Ishikawa, Picard-S iteration and M-iteration, which is faster than of others by using like contraction mappings. On the other hand, the M-iteration is better than of modified SP, Ishikawa and Picard-S iterations. Also, we support our analytic proof with a numerical example.
The main role of infill drilling is either adding incremental reserves to the already existing one by intersecting newly undrained (virgin) regions or accelerating the production from currently depleted areas. Accelerating reserves from increasing drainage in tight formations can be beneficial considering the time value of money and the cost of additional wells. However, the maximum benefit can be realized when infill wells produce mostly incremental recoveries (recoveries from virgin formations). Therefore, the prediction of incremental and accelerated recovery is crucial in field development planning as it helps in the optimization of infill wells with the assurance of long-term economic sustainabi
A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
... Show MoreA New ligand, N-(2-oxo-1,2- Dihydropyrimidin-4- ylcarbamothioyl) Acetamide (DPA) was prepared by reaction of iso thiosyanate derivative with Cytosine. The ligand has been characterized through elemental analysis, H1 NMR, C13NMR, FT-IR, and UV Visible spectra, such ligand’s transition metal complexes have been characterized through conductivity measurement, FT-IR, UV Visible spectra and magnetic susceptibility, all the complexes of this ligand are solid crystal and molar ratio (2:1) (ligand: metal). The form of molecular for these complexes octa hedral. The general formula [M(DPA)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).
Both type 1 diabetes and type 2 diabetes have a genetic component, with over 60 chromosomal regions related to type 1 diabetes and over 200 connected with type 2 diabetes at significant genome-wide levels. Numerous single nucleotide polymorphisms in the RETN gene and genetic variables can account for up to 70% of the variations in circulating resistin levels. The RETN polymorphism has been linked in numerous studies to obesity, insulin sensitivity, type 2 diabetes, and cerebrovascular illness. Our objective is to compare this RETN gene 3ʹ-untranslated region polymorphism in type 1 diabetes and type 2 diabetes Iraqi patients. We choose 51 type 1 diabetes and 52 type 2 diabetes patients against 50 healthy subjects (control group) to investig
... Show MoreIn this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation
... Show Moreتم تحضير ثلاث معقدات جديدة Ni (II)و Cu (II) و Zn (II) باستخدام الليكند المحضر الجديد من تفاعل حامض مالونيك ثنائي هيدرازايد مع 2-بيريدين كربوكسالديهايد. حيث شخصت المعقدات لمحضرة وكذلك الليكند باستخدام تقنيات مختلفة مثل FT-IR و UV-Vis و Mass و 1H-NMR و 13C-NMR وتحليل العناصر CHN و تقدير محتوى الكلور والموصلية المولارية والحساسية المغناطيسية والامتصاص الذري لتشخيص هذه المركبات. لكل معقد محضر جديد من النيكل والنحاس والزنك ، كشفت نتائج ا
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