B3LYP/6-31G, DFT method was applied to hypothetical study the design of six carbon nanotube materials based on [8]circulene, through the use of cyclic polymerization of two and three molecules of [8]circulene. Optimized structures of [8]circulene have saddle-shaped. Design of six carbon nanotubes reactions were done by thermodynamically calculating (Δ S, Δ G and Δ H) and the stability of these hypothetical nanotubes depending on the value of HOMO energy level. Nanotubes obtained have the most efficient gap energy, making them potentially useful for solar cell applications.

In this research, the structural behavior of reinforced concrete columns made of normal and hybrid reactive powder concrete (hybrid by steel and polypropylene fibers) subjected to chloride salts with concentration was 8341.6 mg/l. The study consists of two parts, the first one is experimental study and the second one is theoretical analysis.  Three main variables were adopted in the experimental program; concrete type, curing type and loading arrangement. Twenty (120x120x1200) mm columns were cast and tested depending on these variables. The samples were reinforced using two different bars; Ø8 for ties and Ø12 with minimum longitudinal reinforcement (0.01Ag). The specimens were divided into two main groups based o

Strengthening of composite beams is highly needed to upgrade the capacities of existing beams. The strengthening methods can be classified as active or passive techniques. Therefore, the main purpose of this study is to provide detailed FE simulations for strengthened and unstrengthened steel–concrete composite beams at the sagging and hogging moment regions with and without profiled steel sheeting. The developed models were verified against experimental results from the literature. The verified models were used to present comparisons between the effect of using external post-tensioning and CFRP laminates as strengthening techniques. Applying external post-tensioning at the sagging moment regions is more effective because of the e

Synthesis, characterization and pharmaceutical studies of schiff base from 2-pyrrolidinone derivative and imidazole-2-carboxaldehyde and corresponding complexes with Metal (||)

In this manuscript divide into two parts the first experimental and the second theoretical. The experimental part of polyvinyl chloride (PVC) can be used with aluminum (30%). Nanomaterials are synthesized by a laser pulse melting solution by ethanol. The effect of laser on the structural, morphological, optical, and electrical properties of nanoparticles (PVC) was examined by UV spectroscopy, x-ray diffraction (XRD), electron microscopy (TEM). The theoretical part of the DFT can be used to approximate the generalized gradient of the Perdew, Burke, and Ernzerhof (PBE) / 6-31G (d) groups, which were created using additional Gaussian 09 software through Gaussian 5.08. To build PVC nanocrystal pure which chemical formula [(C2H3Cl)n] and build (

Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

تقدم هذه الدراسة وصفا للطريقة المستخدمة في تحضير الكربون المنشط  (AC)من بقايا الشاي. تم دراسة الخواص الفيزيائية والكيميائية وكفاءة الامتزاز للكربون المنشط المحضر. تم إنتاج الكربون المنشط (AC) على مرحلتين: الاولى التنشيط باستخدام حامض الفوسفوريك (H3PO4) والثانية الكربنة عند درجة حرارة 450 درجة مئوية. استخدم الكربون المنشط لغرض امتصاص العقار الدوائي السيبروفلوكساسين(CIP) . تمت  دراسة عدة عوامل تشغيلية  بدرجة حرار