Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display. The whole relations for the vibration modes were also done including nCH stretching, nC--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and gCH, gring (gC--C--C) deformation out of plane of the molecule. The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations.
The present study utilised date palm fibre (DPF) waste residues to adsorb Congo red (CR) dye from aqueous solutions. The features of the adsorbent, such as its surface shape, pore size, and chemical properties, were assessed with X-ray diffraction (XRD), BET, Fourier-transform infrared (FTIR), X-ray fluorescence (XRF), and field emission scanning electron microscope (FESEM). The current study employed the batch system to investigate the ideal pH to adsorb the CR dye and found that acidic pH decolourised the dye best. Extending the dye-DPF waste mixing period at 25°C reportedly removed more dye. Consequently, the influence of the starting dye and DPF waste quantity on dye removal was explored in this study. At 5 g/L dye concentration, 48% d
... Show MoreBackground: Rituximab is a chimeric IgG1 kappa immunoglobulin that has been genetically modified to incorporate human constant region sequences together with murine light- and heavy-chain variable region sequences. People use it to treat rheumatoid arthritis and certain malignancies. Objective: The study aimed to assess the potential association between the serum levels of Factor I, CD59, interleukins (IL)-6, and interferon-gamma (IFN)-γ and the response to Rituximab treatment in Iraqi rheumatoid arthritis patients. Methods: A cross-sectional study was conducted at the rheumatology center at Baghdad Teaching Hospital. Ninety adult patients who have been diagnosed with rheumatoid arthritis and are receiving Rituximab intravenous i
... Show MoreA nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
... Show MoreIn this paper, some estimators of the unknown shape parameter and reliability function of Basic Gompertz distribution (BGD) have been obtained, such as MLE, UMVUE, and MINMSE, in addition to estimating Bayesian estimators under Scale invariant squared error loss function assuming informative prior represented by Gamma distribution and non-informative prior by using Jefferys prior. Using Monte Carlo simulation method, these estimators of the shape parameter and R(t), have been compared based on mean squared errors and integrated mean squared, respectively
The use of composite materials has vastly increased in recent years. Great interest is therefore developed in the damage detection of composites using non- destructive test methods. Several approaches have been applied to obtain information about the existence and location of the faults. This paper used the vibration response of a composite plate to detect and localize delamination defect based on the modal analysis. Experiments are conducted to validate the developed model. A two-dimensional finite element model for multi-layered composites with internal delamination is established. FEM program are built for plates under different boundary conditions. Natural frequencies and modal displacements of the intact and damaged
... Show MoreThis study is concerned with the derivation of differential equation of motion for the free coupled vertical – torsional and lateral vibration of opened thin-walled curved beams. The curved beam to be considered in this study is of isotropic opened thin – walled (I) section with equal top and bottom flanges. The derivation depends on Hamilton's principle which required finding the potential and kinetic energy of the curved beam section due to internal stresses and all types of movements (Vertical,Torsional and Lateral) .The effect of restrained warping displacement is also considered in this study. Three differential equations are derived for vertical, torsional and lateral movement .and approximate solutions are developed by using the
... Show MoreThe Synthesis C!}f a; rw;v Schiff base ligan-d .N ' N - bis(2> 4,6-
trjpr;diOXY meth)l) benz1dine l 6L] aAd its c.omplexes w.ith· Co 1ll 1 , Ni('ll);
cu< I·> Zn(ll) .and Cd(TJJ are reported . The ltgand was prepared by the
reaction of 4,4-aniino-biphenyl benzidine with 2,4;6· tnliydro yace ophenon mQnohydmte ander reflux in m tbaool as solvent and a few d
... Show MoreThe present work aims to achieve pulsed laser deposition ofTiO2 nanostructures and investigate their nonlinear properties using z-scan technique.The second harmonic Q-switched Nd: YAG laser at repetition rate of 1Hz and wavelength of 532 nm with three different laser fluencies in the range of 0.77-1.1 J/cm2 was utilized to irradiate the TiO2 target. The products of laser-induced plasma were characterized by utilizing UV-Vis absorption spectroscopy, x-ray diffraction (XRD), atomic force Microscope (AFM),and Fourier transform infrared (FTIR). A reasonable agreement was found among the data obtained usingX-Ray diffraction, UV-Vis and Raman spectroscopy. The XRD results showed that the prepared TiO2
... Show MoreNew compounds containing heterocyclic units have been synthesized. These compounds include 2-amino 5- phenyl-1,3,4-thiadiazole (1) as starting material to prepare the Schiff bases 2N[3-nitrobenzylidene -2 hydroxy benzylidene and 4-N,N-dimethyl aminobenzylidene] -5-phenyl-1,3,4-thiadiazole (2abc) , 2N[3-nitrophenyl, 2-hydroxyphenyl or 4-N,N-dimethylaminophenyl] 3-]2-amino-5-phenyl-1,3,4-thiadiazole]-2,3-dihydro-[1,3]oxazepine-benzo-4,7-dione] (3abc), 2N[3-nitrophenyl,2-hydroxyphenyl,4-N,N-dimethylaminophenyl]-3-[2-amino-5-phenyl-1,3,4-thiadiazole-2-yl]-2,3-dihydro-[1,3]oxazepine-4,7-dione[(4abc), 2-N-[3-nitrophenyl, 2-hydroxyphenyl or 4-N,N-dimethylaminophenyl]-3-[2-amino-5-phenyl-1,3,4-thiadiazole-2yl]-1,2,3-trihydro-benzo-[1,2-e][1,3] diaz
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