In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 kcal /k /mol, -15370.51 kcal / mol ) respectively under condition of room temperature and atmosphere pressure ( 298 k , 1 atm.). We calculate there parameters at various temperature from ( 100 – 3000 ) K . It was found that the obtainded results were in a good agreement with previous experimental facts.
Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached
... Show MoreIn this study , Iraqi Bentonite clay was used as a filler for polyvinyl chloride polymer. Bentonite clay was prepared as a powder for some certain particle size ,followed by calcinations process at (300,700,900) OC ,then milled and sieved. The selected sizes were D ~75 µm and D ~150. After that polyvinyl Al-Cohool solution prepared and used as a coated layer covered the Bentonite powder before applied as a filler ,followed by drying , milling and sieving for limited recommend sizes. polyvinyl chloride solutions were prepared and adding of modified Bentonite power at certain quantities were followed .Sheet of these variables on the mechanical and thermal properties of the prepared reinforced particular polyvinyl chloride composite
... Show MoreThe dual nature of asphalt binder necessitates improvements to mitigate rutting and fatigue since it performs as an elastic material under the regime of rapid loading or cold temperatures and as a viscous fluid at elevated temperatures. The present investigation assesses the effectiveness of Nano Alumina (NA), Nano Silica (NS), and Nano Titanium Dioxide (NT) at weight percentages of 0, 2, 4, 6, and 8% in asphalt cement to enhance both asphalt binder and mixture performance. Binder evaluations include tests for consistency, thermal susceptibility, aging, and workability, while mixture assessments focus on Marshall properties, moisture susceptibility, resilient modulus, permanent deformation, and fatigue characteristics. NS notably im
... Show MoreThe dual nature of asphalt binder necessitates improvements to mitigate rutting and fatigue since it performs as an elastic material under the regime of rapid loading or cold temperatures and as a viscous fluid at elevated temperatures. The present investigation assesses the effectiveness of Nano Alumina (NA), Nano Silica (NS), and Nano Titanium Dioxide (NT) at weight percentages of 0, 2, 4, 6, and 8% in asphalt cement to enhance both asphalt binder and mixture performance. Binder evaluations include tests for consistency, thermal susceptibility, aging, and workability, while mixture assessments focus on Marshall properties, moisture susceptibility, resilient modulus, permanent deformation, and fatigue characteristics. NS notably im
... Show MoreTransportability refers to the ease with which people, goods, or services may be transferred. When transportability is high, distance becomes less of a limitation for activities. Transportation networks are frequently represented by a set of locations and a set of links that indicate the connections between those places which is usually called network topology. Hence, each transmission network has a unique topology that distinguishes its structure. The most essential components of such a framework are the network architecture and the connection level. This research aims to demonstrate the efficiency of the road network in the Al-Karrada area which is located in the Baghdad city. The analysis based on a quantitative evaluation using graph th
... Show MoreCholesteryl ester transfer protein gene contains some single nucleotide polymorphisms, which have been associated with serum high-density lipoprotein concentration and other lipoproteins. This study is done for determining of cholesteryl ester transfer protein polymorphism and evaluate its effect on serum lipid profile concentrations in some hyperlipidemic patients compared with healthy subjects in Salah Al-din governorate-Iraq. Blood samples were taken from (90) patients suffering from hyperlipidemia, and (70) samples that were apparently healthy controls. Serum lipid concentrations were measured by enzymatic assays. The polymorphism was genotyped using polymerase chain reaction restriction fragment length polymorphism analysis.&n
... Show MoreObjective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),
... Show MoreIn the present work we prepared heterojunction not homogenous CdS/:In/Cu2S) by spray and displacement methods on glass substrate , CdS:In films prepared by different impurities constration. Cu2S prepared by chemical displacement method to improve the junction properties , structural and optical properties of the deposited films was achieved . The study shows that the film polycrystalline by XRD result for all film and the energy gap was direct to 2.38 eV with no effect on this value by impurities at this constration .