Within this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a π-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and time-dependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, π-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed EHOMO, ELUMO and bandgap (Eg) energies by performing frequency and ground-state calculations. Next, we performed TD-CAM-B3LYP calculations to compute oscillator strength (f) and the maximum adsorption wavelength (λmax). The absorption bands were extended up to ∼ 647 nm for AL-22. The findings demonstrated that AL-22 is the most promising dye among other dyes.
In the present work studies were carried out to extract a cationic dye (Methylene Blue MB) from an aqueous solution using emulsion liquid membrane process (ELM). The organic phase (membrane phase) consists of Span 80 as emulsifier, sulfuric acid solution as stripping agent and hexane as diluent.
In this study, important factors influencing the extraction of methylene blue dye were studied. These factors include H2SO4 concentration in the stripping phase, agitation speed in the dye permeation stage, Initial dye concentration and diluent type.
More than (98%) of Methylene blue dye was extracted at the following conditions: H2SO4 concentration (1.25) M, agitation
... Show MoreThe aim of this work is to develop an axi-symmetric two dimensional model based on a coupled simplified computational fluid dynamics (CFD) and Lagrangian method to predict the air flow patterns and drying of particles. Then using this predictive tool to design more efficient spray dryers. The approach to this is to model what particles experience in the drying chamber with respect to air temperature and humidity. These histories can be obtained by combining the particles trajectories with the air temperature/humidity pattern in the spray dryer. Results are presented and discussed in terms of the air velocity, temperature, and humidity profiles within the chambers and compared for drying of a 42.5% solids solution in a spray chamber
... Show MoreDensity functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca
... Show MoreThis paper focuses firstly on the production of monomers bis (2-hydroxyethyl) terephthalate (BHET) and oligomers by using two different form of MgO light active and Nano Magnesium oxide with different weight ratio (0.15, 0.25 and 0.5) by using chemical recycling glass condenser at 190 ˚C. The second purpose is to study the effect of catalyst ratio, time of reaction and yield of products of the product. Elemental analysis for Carbon –Hydrogen and Nitrogen (CHN), differential scanning calorimetry (DSC), infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA) have been investigated. Results indicated the catalytic activity was found to correlate with surface area; however, LA MgO has shown an exceptional activity, still it is h
... Show MoreUse of computer simulation to quantify the effectiveness of blowing agents can be an effective tool for optimizing formulations and for the adopting of new blowing agents. This paper focuses on a mass balance on blowing agent during foaming including the quantification of the amount that stays in the resin, the amount that ends up in the foam cells, and the pressure of the blowing agent in the foam cells. Experimental data is presented both in the sense of developing the simulation capabilities and the validating of simulation results.
In present project, new Schiff base of 4, 4'- (((1E, 1'E)-1,4-.phenylenebis- (methane-ylylidene))-bis-(azane-ylylidene)) bis-(5-(4-chlorophenyl) -4H -1,2,4-triazole-3-thione) (L3) has been synthesized by condensation of 4-amino-5-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione with benzene-1,4-dicarboxaldehyde. The new asymmetrical Schiff base (L3) used as a ligand to synthesize a new complex with Co(II), Ni(II), Cu(II), Pd(II), and Pt(IV) metal ions by 1:2 (Metal: ligand) ratio. New ligand and their complexes have been exanimated and Confirmed by Fourier-transform infrared (FT-IR), Ultraviolet-visible (UV-visible), Proton nuclear magnetic resonance (1HNMR), carbon13 nuclear magnetic resonance (13CNMR), carbon-hydrogen nitrogen sulf
... Show MoreThis study represents an optical biosensor for early skin cancer detection using cysteine-cupped CdSe/CdS Quantum Dots (QDs). The study optimizes QD synthesis, surface, optical functionalization, and bioconjugation to enhance specificity and sensitivity for early skin cancer cell detection. The research provides insights into QD interactions with skin cancer biomarkers, demonstrating high-contrast, precise cellular imaging. Cysteine-capped CdSe/CdS absorption spectra reveal characteristic peaks for undamaged DNA, while spectral shifts indicate structural changes in skin-cancer-damaged DNA. Additionally, fluorescence spectra show sharp peaks for undamaged DNA and notable shifts and intensity variations when interacting with skin cancer. This
... Show MoreMetasurface polarizers are essential optical components in modern integrated optics and play a vital role in many optical applications including Quantum Key Distribution systems in quantum cryptography. However, inverse design of metasurface polarizers with high efficiency depends on the proper prediction of structural dimensions based on required optical response. Deep learning neural networks can efficiently help in the inverse design process, minimizing both time and simulation resources requirements, while better results can be achieved compared to traditional optimization methods. Hereby, utilizing the COMSOL Multiphysics Surrogate model and deep neural networks to design a metasurface grating structure with high extinction rat
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