Blow-Up Results for Space-Time Fractional Stochastic Partial Differential Equations

Potential Analysis - Consider non-linear time-fractional stochastic reaction-diffusion equations of the following type, $$ \partial^{\beta}_{t}u_{t}(x)=-\nu(-{\Delta})^{\alpha/2}...     

Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

Alzheimer's disease is a major public brain infection that has resulted in many deaths as revealed by the world health organization (WHO). Conventional Alzheimer treatments such as chemotherapy, surgery, and radiotherapy are not very effective and are usually associated with several adverse effects. Therefore, it is necessary to find new therapeutic approach that completely treat Alzheimer disease without much side effects. In this research work, we report the experimental and in silico molecular modeling of the biological activity of a novel azo-based compound as potential candidate for Alzheimer's disease. The synthesized compound was obtained by coupling reactions with 4-amino-3-nitrobenzaldehyde. Suitable purification and characterization techniques were employed and density functional theory (DFT) computational approach as well as in-silico molecular modeling has been employed to assess the electronic properties and anti-Alzheimer's potency. Suitable protein targets often regarded as target sites for most therapeutic vaccines for the said disease (4EY7, 1QTN, 4EY7, and 6EUE) have been selected for molecular docking investigation. For proper valuation of the drug candidacy, molecular docking studies were compared with conventional Alzheimer drug (donepezil). Also, the spectroscopic properties of the studied compound were investigated and compared with experimental data. Our findings show that the studied structure is relatively stable and expresses greater binding affinities of ?6.10, ?9.01, ?5.90, and ?11.20 kcal/mol than donepezil which had binding affinities of: 5.30, ?6.30, 5.90, and ?10.70 kcal/mol for each protein target. Thus, demonstrating the efficacy of the studied compound as potential candidate for Alzheimer's disease.     

Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR,FT-Raman,UV–VIS,NMR, and DFT Methods

Spectroscopic (FT-IR, FT-Raman, UV–vis, and NMR) techniques have been extensively used for structural elucidation of compounds along with the study of geometrical and vibrational properties. Herein, 2-acetyl-5-methylfuran, a derivative of furan, was experimentally characterized and analyzed in details using FT-IR, FT-Raman, UV–vis, and ¹H NMR spectroscopic techniques conducted in different solvents. The experimentally analyzed spectral results were carefully compared with theoretical values obtained using density functional theory (DFT) calculations at the B3LYP/6–311?+?+?G (d, p) method to support, validate, and provide more insights on the structural characterizations of the titled compound. The correlated experimental and theoretical structural vibrational assignments along with their potential energy distributions (PEDs) and all the spectroscopic spectral investigations of the titled structure were observed to be in good agreements with calculated results.

     

Structural modification and band gap tailoring of zinc oxide thin films using copper impurities

The doping effects of Cu on structural, morphological and optical properties of ZnO thin films and their PEC properties have been investigated via chemical bath deposition (CBD) technique at 353 K bath temperature and a pH of 11.5 with post-deposition annealing at 673 K. The concentration of Cu in ZnO varied between 1 and 5 at.%. X-ray diffraction analysis revealed that the synthesized Cu-doped ZnO (CZO) thin films were highly crystalline with hexagonal wurtzite structure, showing strong preferential growth along the c-axis for 3 at.% Cu concentration. A shift in angular peak position of 0.545^o in 2θ towards higher angle was observed for CZO films which is an indication of effective substitution of Cu atoms on Zn lattice. Crystallite sizes were enhanced from 28 to 32 nm in the (002) crystal plane. Optical analysis indicates a red shift in the absorption band edge up to 450 nm upon Cu doping. Transmittance characteristics increased slightly from 80 to 90% in the visible range at optimum Cu concentration of 3 at.%. Optical energy band gap was found to decrease from 3.03 eV for undoped ZnO to 2.7 eV upon Cu doping. The morphological structures of the CZO thin films were strongly influenced by Cu impurities and its concentration. The water contact angles showed strong dependence on Cu impurities in ZnO and decreased considerably from 71.3 to 15.2°. The synthesized CZO films showed enhanced photoelectrochemical properties, giving a short circuit current (I _sc) of 0.098 mAcm^?2 and open circuit voltage (V _oc) of 796 mV for an optimum Cu concentration of 3 at.% with photoconversion efficiency of 0.062% and fill factor of 63%.

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Sol–gel synthesis,optical and structural characterization of ZrOS nanopowder

In this paper, we report the synthesis of tetragonal zirconium oxysulfide t-ZrOS nanopowder by the sol–gel method using water solution of a precursor containing thiourea [CS(NH₂)₂] and zirconium in the form of an anionic oxalate complex [Zr(C₂O₄)]^4?. The tetragonal t-ZrOS structure with space group P4/nmm revealed by X-ray patterns showed preferred orientation along (101) plane. For surface morphology, compositional and optical absorption studies, scanning electron microscopy, energy dispersive X-ray and ultraviolet–visible spectroscopy were employed for characterization of the powder respectively. A nearly constant value of the refractive index at higher wavelength λ ≥ 1,100 nm was found to be 2.19. High indirect and direct optical band gap of ~2.0 and 2.50 eV with absorbance <40 % were obtained for the powder.     

Fabrication and capacitive characteristics of conjugated polymer composite p-polyaniline/n-WO3 heterojunction

A nanocrystalline and porous p-polyaniline/n-WO₃ dissimilar heterojunction at ambient temperature is reported. The high-quality and well-reproducible conjugated polymer composite films have been fabricated by oxidative polymerization of anilinium ion on predeposited WO₃ thin film by chemical bath deposition followed by thermal annealing at 573 K for 1 h. Atomic force microscopy (AFM) analyses reveal a homogenous but irregular cluster of faceted spherically shaped grains with pores. The scanning electron microscopy confirms the porous network of grains, which is in good agreement with the AFM result. The optical absorption analysis of polyaniline/WO₃ hybrid films showed that direct optical transition exist in the photon energy range 3.50–4.00 eV with bandgap of 3.70 eV. The refractive index developed peak at 445 nm in the dispersion region while the high-frequency dielectric constant, ? _∞, and the carrier concentration to effective mass ratio, N/m^*, was found to be 1.58 and 1.10 × 10³⁹ cm^?3, respectively. The temperature dependence of electrical resistivity of the deposited films follows the semiconductor behavior while the C–V characteristics (Mott–Schottky plots) show that the flat band potential was ?791 and 830 meV/SCE for WO₃ and polyaniline.