The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two pheny

Chitosan (CH) / Poly (1-vinylpyrrolidone-co-vinyl acetate) (PVP-co-VAc) blend (1:1) and nanocomposites reinforced with CaCO3 nanoparticles were prepared by solution casting method. FTIR analysis, tensile strength, Elongation, Young modulus, Thermal conductivity, water absorption and Antibacterial properties were studied for blend and nanocomposites. The tensile results show that the tensile strength and Young’s modulus of the nanocomposites were enhanced compared with polymer blend [CH/(PVP-co-VAc)] film. The mechanical properties of the polymer blend were improved by the addition of CaCO3 with significant increases in Young’s modulus (from 1787 MPa to ~7238 MPa) and tensile strength (from 47.87 MPa to 79.75 MPa). Strong interfacial

This paper is focused on studying the effect of cutting parameters (spindle speed, feed and depth of cut) on the response (temperature and tool life) during turning process. The inserts used in this study are carbide inserts coated with TiAlN (Titanum, Aluminium and Nitride) for machining a shaft of stainless steel 316L. Finite difference method was used to find the temperature distribution. The experimental results were done using infrared camera while the simulation process was performed using Matlab software package. The results showed that the  maximum difference between the experimental and simulation results was equal to 19.3 , so, a good agreement between the experimental and simulation results  was achieved. Tool life w

A two-year study (harvest years 2019 and 2020) was conducted to investigate the effect of a commercially available biofertilizer, in combination with variable nitrogen (N) rate, on bread baking quality and agronomic traits in hard winter wheat grown in conventional (CONV) and organic (ORG) farming systems in Kentucky, USA. The hard red winter wheat cultivar ‘Vision 45’ was used with three N rates (44, 89.6 and 134.5 kg/ha as Low, Med and High, respectively) and three biofertilizer spray regimes (no spray, one spray and two sprays). All traits measured were significantly affected by the agricultural production system (CONV or ORG) and N rate, although trends in their interactions were inconsistent between years. In Y2, yield was

In this work, the precursor [2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)acetic acid] was synthesised from 4-aminoantipyrine and glyoxylic acid, this precursor has been used in the synthesis of new multidentate ligand [2-((E)-3-(2-hydroxyphenylimino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)acetic acid][H2L] type (N2O2). The ligand was refluxed in ethanol with metal ions [VO(II), Mn(II), Co(II) and Ni(II)] salts to give complexes of general molecular formula:[M(H2L)2(X)(Y)].B, where: M=VO(II), X=0, Y=OSO3-2, B=2H2O; M=Mn(II),Co(II) ,X=Cl, Y=Cl, B=0; M=Ni(II), X=H2O, Y=Cl, B=Cl. These complexes were characterised by atomic absorpition(A.A), F.T-I.R., (U.V-Vis)spectroscopies (1H,13C NMR for ligand only), alon

Hybrid bilayer heterojunction Zinc Phthalocyanine (ZnPc) thin-film P-type is considered as a donor active layer as well as the Zinc Oxide (ZnO) thin film n-type is considered as an acceptor with (Electron Transport Layer). In this study, using the technique of Q-switching Nd-YAG Pulsed Laser Deposition (PLD) under vacuum condition 10-3 torr on two ITO (Indium Tin Oxide) and (AL) electrodes and aluminum, is used to construct the hydride bilayer photovoltaic solar cell heterojunction (PVSC). The electrical properties of hybrid heterojunction Al/ZnPc/ZnO/ITO thin film are studied. The results show that the voltage of open circuit (V_oc=0.567V), a short circuit (I_sc=36 ?A), and the fill factor (FF) of 0.443. In addition, the conversion