The novel groups of organic chromophores containing triphenylamine (TPA) (ATP-I to ATP-IV) have been constructed by structural modification of electron donors with substitution biphenyl and bipyridine rings inserting a π-linkage. Density functional theory (DFT) and time-dependent type of it (TD-DFT) have been operated to study results of donating ability of TPA and spacer on absorption, geometrical, photovoltaic, and energetic attributes of these sensitizers. Structural attributes have been revealed that incorporation of TPA, acceptor and π bridge include a perfect coplanar conformation in TPA-III. Based on frequency computations and ground-state optimization, bandgap (Eg) energy, ELUMO, EHOMO have been determined. For enlightening maximum absorbance wavelength (λmax) and oscillator strength (f), TD-CAM-B3LYP computations have been employed. The absorption wavelength was shifted about ∼650 nm for TPA-III. Results indicate that among all dyes, TPA-III dye is considered the most promising candidates.
This research aims to improve the radiation shielding properties of polymer-based materials by mixing PVC with locally available building materials. Specifically, two key parameters of fast neutron attenuation (removal cross-section and half-value layer) were studied for composite materials comprising PVC reinforced with common building materials (cement, sand, gypsum and marble) in different proportions (10%, 30% and 50% by weight). To assess their effectiveness as protection against fast neutrons, the macroscopic neutron cross-section was calculated for each composite. Results show that neutron cross-section values are significantly affected by the reinforcement ratios, and that the composite material PVC + 50% gypsum is an effect
... Show MoreThe topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
The laminar fluid flow of water through the annulus duct was investigated numerically by ANSYS fluent version 15.0 with height (2.5, 5, 7.5) cm and constant length (L=60cm). With constant heat flux applied to the outer duct. The heat flux at the range (500,1000,1500,2000) w/m2 and Reynolds number values were ≤ 2300. The problem was 2-D investigated. Results revealed that Nusselt number decrease and the wall temperature increase with the increase of heat flux. Also, the average Nusselt number increase as Re increases. And as the height of the annulus increase, the values of the temperature and the local and average Nusselt number increase.
Optical properties of Rhodamine-B thin film prepared by PLD
technique have been investigated. The absorption spectra using
1064nm and 532 nm laser wavelength of different laser pulse
energies shows that all the curves contain two bands, B band and Q
bands with two branches, Q1 and Q2 band and a small shift in the
peaks location toward the long wavelength with increasing laser
energy. FTIR patterns for Rhodamine-B powder and thin film within
shows that the identified peaks were located in the standard values
that done in the previous researches. X-ray diffraction patterns of
powder and prepared Rhodamine-B thin film was display that the
powder has polycrystalline of tetragonal structure, while the thin film
The parameters of resistance spot welding (RSW) performed on low strength commercial aluminum sheets are investigated experimentally, the performance requirements and weldability issues were driven the choice of a specific aluminum alloy that was AA1050. RSW aluminum alloys has a major problem of inconsistent quality from weld to weld comparing with welding steel
alloys sheet, due to the higher thermal conductivity, higher thermal expansion, narrow plastic temperature range, and lower electrical resistivity. Much effort has been devoted to the study of describing the relation between the parameters of the process (welding current, welding time, and electrode force) and weld strength. Shear-tensile strength tests were performed to ind
The annealing temperature (200–500 °C) effects of optical frequency response on the dielectric functions of sol–gel derived CuCoO
The two body model of (Core+n) within the radial wave functions of the cosh potential has been used to investigate the ground state features such as the proton, neutron and matter densities, the root mean square (RMS) nuclear proton, neutron, charge and mass radii of unstable neutron-rich 14B, 15C, 19C and 22N nuclei. The calculated results show that the two body model with the radial wave functions of the cosh potential succeeds in reproducing neutron halo in these nuclei.
This paper presents an experimental and theoretical analysis to investigate the two-phase flow boiling heat transfer coefficient and pressure drop of the refrigerant R-134a in the evaporator test section of the refrigeration system under different operating conditions. The test conditions considered are, for heat flux (13.7-36.6) kW/m2, mass flux (52-105) kg/m2.s, vapor quality (0.2-1) and saturation temperature (-15 to -3.7) ˚C. Experiments were carried out using a test rig for a 310W capacity refrigeration system, which is designed and constructed in the current work. Investigating of the experimental results has revealed that, the enhancement in local heat trans
... Show MoreSARS-CoV-2 stands for severe acute respiratory syndrome coronavirus 2 which is the causative agent of spreading coronavirus disease 2019 that is known as COVID-19 pandemic, the disease leads to severe acute respiratory illness. Matrix metalloproteinases- 9 (MMP-9) plays several important physiological functions. This enzyme could also be implicated in the "cytokine storm" in some way, which may represent one of the possible scianrios during coronavirus infection, in addition to its role in the mechanism of lung fibrosis on molecular basis.. The tissue inhibitors of metalloproteinase (TIMPs) are well characterized for controlling the activity of MMPs in extracellular matrix remodeling. They also considered as signaling molecules anal
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