Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .
Given the importance of ecology and its entry into various fields in general and the urban environment particularly; ecological cities take wide ranges of application at multiple regional and global levels. However, it repeatedly noted that there was a state of cognitive confusion and overlapping in the term ecology comes from the diversity of implementation within several disciplines. Architects, designers, and planners have instilled biological development directly into the formal principles as well as the social structures of the ecological cities. Therefore, the research presents a rapid review of the most relevant areas that dealt with the ecological cities by research and analys
In this study, pebble bed as an absorber and storage material was placed in a south facing, flat plate air-type solar collector at fixed tilt angle of (45°). The effect of this material and differ- ent parameters on collector efficiency has been investigated experimentally and
theoretically. Two operation modes were employed to study the performance of the solar air heater. An inte- grated mode of continuous operation of the system during the period of (11:00 am – 3:00 pm) and non-integrated mode in which the system stored the solar energy through the day then used the stored energy during the period of (3:00 pm – 8:00 pm). The results of parametric study in case of continuous operating showed that the maximum average temperatur
In this study, polymeric coating was developed by incorporating nano graphene in the polymer blend with applications to oil storage tanks. The oil storage tanks samples were brought from the oil Pipeline Company / Doura refinery in Baghdad. The coating polymer was formed with a blend (epoxy resin and repcoat ZR). The proportion of mixing the mixture was 3:1:1 epoxy resin 21.06 gm: repcoat ZR 10.53 gm: hardener 10.53 gm. The blend/graphene was prepared using in stui-polymerization method with different weight percentage 1, 3, 5, and 7 wt % added to blend. The resulting solution was put in a glass tube on a magnetic stirrer for one hour at a temperature of 40 °C. The result of contact angle and water absorption the best ratio of 3wt
... Show MoreThe spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.
الهدف من الدراسه تحضير فئه جديده من بوليمرات السليكون P1-P4 والتي تمت على اساس استحدام ثنائي مثيل ثنائي كلورو سيلان((DCDMS مع بعض المركبات العضويه التي تحتوي مجاميع الهيدروكسيل الطرفيه والتي حضرت لاول مره M1-M4، بأستخدم البلمره التكثيفيه .كما تم تحضير متراكباتها النانويهP′1-P′4 بوجود جسيمات الفضه النانويه (Ag-NPs) باستخدام طريقة صب المحاليل. شخصت جميع التراكيب للمونمرات والبوليمرات المحضره باستخدام مطيافية
... Show MoreThe inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati
... Show MoreThe quantum chromodynamics theory approach was taken to study the photonic emission from interaction of quark gluon at high at Bremsstrahlung processes. Strength coupling, quark charge 𝑒𝑞 , flavor number 𝑛𝐹 , thermal energy T of system, fugacity of gluon ƛ𝑔, fugacity of quark ƛ𝑞 , critical temperature 𝑇𝐶 and photons energy 𝐸 are taken to calculate photons rate via the quantum system. Photons emission rate studies and calculates via high energy 400MeV to 650 MeV using flavor number 3 and 7 for 𝑢̅𝑔 → 𝑑̅𝑔𝛾 and 𝑐𝑔 → 𝑠𝑔𝛾 systems at bremsstrahlung processes with critical temperature (𝑇𝑐 = 190 and 196) MeV with photons energy (1-10) GeV. The confinement and de-confineme
... Show MoreThe quantum chromodynamics theory approach was taken to study the photonic emission from interaction of quark gluon at high at Bremsstrahlung processes. Strength coupling, quark charge 𝑒𝑞 , flavor number 𝑛𝐹 , thermal energy T of system, fugacity of gluon ƛ𝑔, fugacity of quark ƛ𝑞 , critical temperature 𝑇𝐶 and photons energy 𝐸 are taken to calculate photons rate via the quantum system. Photons emission rate studies and calculates via high energy 400MeV to 650 MeV using flavor number 3 and 7 for 𝑢̅𝑔 → 𝑑̅𝑔𝛾 and 𝑐𝑔 → 𝑠𝑔𝛾 systems at bremsstrahlung processes with critical temperature (𝑇𝑐 = 190 and 196) MeV with photons energy (1-10) GeV. The confinement and de-confineme
... Show MoreA new Schiff base ligand was prepared via a condensation reaction. The synthesis involved combining N-(4-aminophenylsulfonyl) benzamide (also known as sulfabenzamide) with indoline-2,3-dione. To facilitate the reaction, three drops of glacial acetic acid were added. This process yielded the ligand N-(4-(2-oxoindoline-3-ylideneamino) phenylsulfonyl) benzamide, designated as (L). Mixed ligand complexes were prepared in a molar ratio (1:1:1) (M:1,10-phen, L) at concentrations of 10-4M by interacting L and 1,10-phenanthroline, with the following metal ions (Cr+3, Mn+2, Zn+2, Pd+2, Cd+2, Pt+4). These complexes exhibited different geometric shapes, including (octahedral for both Cr+3, Mn+2, Pt+4, tetrahedral for Zn+2 and Cd+2, an
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