Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

     The nuclear ground-state structure of some Nickel (^58-66Ni) isotopes has been investigated within the framework of the mean field approach using the self-consist Hartree-Fock calculations (HF) including the effective interactions of Skyrme. The Skyrme parameterizations SKM, SKM*, SI, SIII, SKO, SKE, SLY4, SKxs15, SKxs20 and SKxs25 have been utilized with HF method to study the nuclear ground state charge, mass, neutron and proton densities with the corresponding root mean square radii, charge form factors, binding energies and neutron skin thickness. The deduced results led to specifying one set or more of Skyrme parameterizations that used to achieve the best agreement with the available experimental

The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn₁₀O₁₆, C₂₄O_6, and hybrid junction (Sn₁₀O₁₆/C₂₄O₆) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

The objective of the present paper is to examine the effect of Recycled Asphalt Pavement (RAP) on marshall properties and indirect tensile strength of HMA through experimental investigation. A mixture with 0% RAP was used as a control mix to evaluate the properties of mixes with 5%, 10%, and 15% RAP. One type of RAP was brought from Bab Al-moadam’s road in Baghdad for this purpose. The experimental testing program included Marshall and Indirect Tensile Strength tests. The results indicated that the bulk density, flow and VFA increase with the increasing of the percentage of RAP, while increasing in RAP results decreases in VTM and VMA values. Furthermore, the stability is changed from 10.1 kN for the control mix to12, 13.6 and 11.7 kN

A large amount of thermal energy is generated from burning hazardous chemical wastes, and the temperature of the flue gases in hazardous waste incinerators reaches up to (1200 °C). The flue gases are cooled to (40°C) and are treated before emission. This thermal energy can be utilized to produce electrical power by designing a system suitable for dangerous flue gases in the future depending on the results of much research about using a proto-type small steam power plant that uses safe fuel to study and develop the electricity generation process with water tube boiler which is manufactured experimentally with theoretical development for some of its parts which are inefficient in experimental work. The studied system gen

This study relates to synthesis of bentonite-supported iron/copper nanoparticles through the biosynthesis method using eucalyptus plant leaf extract, which were then named E-Fe/Cu@B-NPs. The synthesised E-Fe/Cu@B-NPs were examined by a set of experiments involving a heterogeneous Fenton-like process that removed direct blue 15 (DB15) dye from wastewater. The resultant E-Fe/Cu@B-NPs were characterised by scanning electron microscopy, Brunauer–Emmet–Teller analysis, zeta potential analysis, Fourier transform infrared spectroscopy and atomic force microscopy. The operating parameters in batch experiments were optimised using Box–Behnken design. These parameters were pH, hydrogen peroxide (H₂O₂

              يتكون الانحدار المقسم من عدة أقسام تفصل بينها نقاط انتماء مختلفة، فتظهر حالة عدم التجانس الناشئة من عملية فصل الأقسام ضمن عينة البحث. ويهتم هذا البحث في تقدير موقع نقطة التغيير بين الأقسام وتقدير معلمات الأنموذج، واقتراح طريقة تقدير حصينة ومقارنتها مع بعض الطرائق المستعملة في الانحدار الخطي المقسم. وقد تم استعمال أحد الطرائق التقليدية (طريقة Muggeo) لإيجاد مقدرات الإمكان الأعظم بالأسلوب الت

Gas and downhole water sink-assisted gravity drainage (GDWS-AGD) is a new process of enhanced oil recovery (EOR) in oil reservoirs underlain by large bottom aquifers. The process is capital intensive as it requires the construction of dual-completed wells for oil production and water drainage and additional multiple vertical gas-injection wells. The costs could be substantially reduced by eliminating the gas-injection wells and using triple-completed multi-functional wells. These wells are dubbed triple-completion-GDWS-AGD (TC-GDWS-AGD). In this work, we design and optimize the TC-GDWS-AGD oil recovery process in a fictitious oil reservoir (Punq-S3) that emulates a real North Sea oil field. The design aims at maximum oil recovery us

This research focuses on the synthesis of carbon nanotube (CNT) and Poly(3-hexylthiophene) (P3HT) (pristine polymer) with Ag doped (CNT/ P3HT@Ag) nanocomposite thin films to be utilised in various practical applications. First, four samples of CNT solution and different ratios of the polymer (P3HT) [0.1, 0.3, 0.5, and 0.7 wt.%] are prepared to form thin layer of P3HT@CNT nanocomposites by dip-coating method of Ag. To investigate the absorption and conductivity properties for use in various practical applications, structure, morphology, optical, and photoluminescence properties of CNT/P3HT @Ag nanocomposite are systematically evaluated in this study. In this regard, the UV/Vis/NIR spectrophotometer in the wavelength range of 350 to 7