Theoretical Investigation for Exploring the Antioxidant Potential of Chlorogenic Acid: A Density Functional Theory Study

The main objective of this research was to conduct a theoretical investigation into the antioxidant properties of chlorogenic acid. Calculations based on the density functional theory were performed using the B3LYP exchange-correlation functional and the 6-311G standard basis set to determine the theoretical parameters, such as bond dissociation enthalpy and spin density. H atom abstraction from ?OH groups was the most representative reaction pathway chosen for this study. From these calculations, it was estimated that bond dissociation enthalpies of hydroxyl groups were in the order of 3’-OH > 4’-OH > 2-OH > 1-OH. Spin densities of O-atoms of free radicals formed (after the removal of H atoms) from the hydroxyl groups of aromatic rings were lower than that of hydroxyl groups of alicyclic rings. On the basis of the calculated results, H atom abstraction from ?OH groups of aromatic ring should be the main mechanism for the antioxidant potential of chlorogenic acid. Moreover, a comparison of bond dissociation enthalpy values for different phenolic acid antioxidants showed that the chlorogenic acid is a potent antioxidant. This theoretical investigation might be helpful for the future applications of chlorogenic acid in the field of the pharmacy and food industries.     

Effect of Yttrium Doping in Barium Zirconium Titanate Ceramics: A Structural, Impedance, and Modulus Spectroscopy Study

In the current article, we studied the effect of yttrium [Y³⁺] ions’ substitution on the structure and electric behavior of barium zirconate titanate (BZT) ceramics with a general formula [Ba_1?x Y_2x/3](Zr_0.25Ti_0.75)O₃ (BYZT) with [x = 0, 0.025, and 0.05] which were prepared by the solid-state reaction method. X-ray diffraction patterns indicate that these ceramics have a single phase with a perovskite-type cubic structure. Rietveld refinement data confirmed [BaO₁₂], [ZrO₆], [TiO₆], and [YO₆] clusters in the cubic lattice. The Y³⁺ ions’ effects on the electric conductivity behavior of BZT ceramics as a function of temperature and frequency are described, which are based on impedance spectroscopy analyses. The complex impedance plots display a double semicircle which highlights the influences of grain and grain boundary on the ceramics. Impedance analyses showed that the resistance decreased with the increasing temperature and resulted in a negative temperature coefficient of the resistance property in all compositions. Modulus plots represent a non-Debye-type dielectric relaxation which is related to the grain and grain boundary as well as temperature-dependent electric relaxation phenomenon and an enhancement in the mobility barrier by Y³⁺ ions. Moreover, the electric conductivity increases with the replacement of Ba²⁺ by Y³⁺ ions may be due to the rise in oxygen vacancies.     

Mechanically driven phase transformation in single phase Al62.5Cu25Fe12.5 quasi-crystals: Effect of milling intensity

In this work the effect of mechanical milling on the structure, thermal stability and hardness of single phase Al_62.5Cu₂₅Fe_12.5 icosahedral quasi-crystals has been investigated for different milling intensities. The results indicate that, irrespective of the milling intensity used, the quasi-crystals transform to a body-centered cubic (bcc) phase during milling. This transformation starts when the grain size of the QC phase is about 10 nm, which represents the critical grain size initiating the phase transformation. Upon heating the milled powder displays grain growth of the bcc phase at low temperatures, followed by transformation to the original icosahedral QC phase at higher temperatures. The phase transformations occurring during milling and subsequent annealing have a remarkable effect on the indentation hardness, which can be tuned within a wide range (7–10 GPa) as a function of the volume fractions of the different phases. This suggests that a composite material with optimized mechanical properties can be produced by appropriate thermo-mechanical treatments.     

H~+,N~+和Ar~+离子束辐射诱导碳纳米结构的变化(英文)

在室温和高温下,以不同辐射剂量的H+、N+和Ar+离子辐照多壁碳纳米管和无定形碳纳米线。利用透射电镜和拉曼光谱研究多壁碳纳米管和无定形碳纳米线的结构变化及损伤。以70keV N+离子束辐射多壁碳纳米管在室温下可形成无定形碳纳米线。1000K下70keV的H+离子束照射导致无定形碳纳米线向金刚石结构转变。离子辐照多壁碳纳米管的有序程度足够高,70keV的N+和Ar+离子能够引起碳从多壁碳纳米管的剥落。离子辐射能够为缺陷的转化提供必需的动力学驱动力。     

Locating the normal to relaxor phase boundary in Ba(Ti1−xHfx)O3 ceramics

In this article, we report our studies on the relaxor behavior of Ba(Ti_1−xHf_x)O₃ ceramics, made with close compositions between 0.20 ≤ x ≤ 0.30, to locate the hafnium concentration boundary for the normal to relaxor crossover. X-ray diffraction followed by Rietveld refinement shows the occurrence of single-phase cubic structure for the synthesized Ba(Ti_1−xHf_x)O₃ ceramics. Temperature and frequency dependence of the real (?′) and imaginary (?″) parts of the dielectric permittivity has been studied in the temperature range of 90-350 K at frequencies of 0.1, 1, 10, and 100 kHz. A diffuse phase transition accompanying frequency dispersion is observed in the permittivity versus temperature plots revealing the occurrence of relaxor ferroelectric behavior. The T_m verses Hf concentration plot shows a discontinuous jump and change in the slope at x = 0.23. Quantitative characterization based on phenomenological models has also been presented. The plausible mechanism of the relaxor behavior has been discussed. Substitution of Hf⁴⁺ for Ti⁴⁺ in BaTiO₃ reduces the long-range polar ordering yielding a diffuse ferroelectric phase transition.     

Hydrolysis of SnCl2 on polyaniline: Formation of conducting PAni‐SnO2 composite with enhanced electrochemical properties

First time in the literature, we report that polyaniline‐EB can be doped by SnCl₂ to give conducting SnO₂ doped polyaniline novel material. The composite is characterized by Fourier transform infrared, ultraviolet‐visible, X‐ray diffraction, scanning electron micrograph, transmission electron microscopy, and electrochemical methods. The new composite exhibited improved electrochemical properties compared with the virgin polymer. The composite is also expected for its high sensitivity for recognizing volatile organic compounds. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2011     

Antioxidant activity of phenolics–saponins rich fraction prepared from defatted kenaf seed meal

The current study is aimed to determine the antioxidant properties of crude ethanolic extract (CEE) of defatted kenaf seed meal (DKSM) and its derived n-butanol (BF) and aqueous (AqF) fractions. Spectrophotometric assays showed that BF contained the highest amount of phenolic compounds and saponins, followed by CEE and AqF (p < 0.05). Similarly, HPLC-DAD analysis revealed that level of all the detected predominant phenolic compounds was significantly higher in BF (p < 0.05). Through multiple antioxidant assays, BF exhibited higher antioxidant activity than CEE and AqF, except for iron chelating activity (p < 0.05). Antioxidant activity of CEE and fractions were strongly correlated to their phenolic and saponin contents. This study showed that phenolic compounds and saponins could be extracted and partially purified simultaneously from DKSM by employing a simple alcoholic extraction–fractionation procedure. High antioxidative phenolics–saponins rich fraction from DKSM is a potential active ingredient that could be applied in nutraceuticals, functional foods as well as natural food preservatives.     

Development and evaluation of pH-dependent interpenetrating network of acrylic acid/polyvinyl alcohol

The objective of the present work was to synthesize interpenetrating networks (IPNs) of acrylic acid/polyvinyl alcohol (AA/PVA) by free radical polymerization using N,N-methylenebisacrylamide (MBAAm) and glutaraldehyde as cross-linkers. The IPNs were evaluated for swelling, diffusion coefficient and network parameters by using Flory–Huggins theory, i.e., the average molecular weight between cross-links (M _c), polymer volume fraction in swollen state (V _2,s), number of repeating units between cross-links (M _r) and cross-linking density (N). It was found that the degree of swelling of AA/PVA interpenetrating network increases greatly within the pH range 5–7 depending on composition. The gel fraction and porosity increased by increasing the concentration of AA or PVA, while by increasing the degree of cross-linking, porosity decreased and gel fraction increased. Selected samples were loaded with chlorpheniramine maleate as a model drug. Drug release was studied in USP, hydrochloric acid buffer solution of pH 1.2 and phosphate buffer solutions of pH 5.5 and 7.5. Drug release data were fitted into various kinetics models, e.g., zero-order, first-order, Higuchi and Peppas models. The results of the kinetics investigation showed that the drug release from IPNs followed non-Fickian diffusion. Fourier transform infrared spectra confirmed the formation of cross-linked IPNs as there was a shifting to lower frequency of 1,713–1,718 cm^?1 with reduced intensity, while scanning electron microscopy revealed uniform distribution of drug in IPNs.     

Spectroscopic studies of sol–gel grown CdS nanocrystalline thin films for optoelectronic devices

CdS is one of the highly photosensitive candidate of II–VI group semiconductor material. Therefore CdS has variety of applications in optoelectronic devices. In this paper, we have fabricated CdS nanocrystalline thin film on ultrasonically cleaned glass substrates using the sol–gel spin coating method. The structural and surface morphologies of the CdS thin film were investigated by X-ray Diffraction (XRD) and Field Emission Scanning Electron Microscopy (FESEM) respectively. The surface morphology of thin films showed that the well covered substrate is without cracks, voids and hole. The round shape particle has been observed in SEM micrographs. The particles sizes of CdS nanocrystals from SEM were estimated to be～10–12 nm. Spectroscopic properties of thin films were investigated using the UV–vis spectroscopy, Photoluminescence and Raman spectroscopy. The optical band gap of the CdS thin film was estimated by UV–vis spectroscopy. The average transmittance of CdS thin film in the visible region of solar spectrum found to be～85%. Optical band gap of CdS thin film was calculated from transmittance spectrum ～2.71 eV which is higher than bulk CdS (2.40 eV) material. This confirms the blue shifting in band edge of CdS nanocrystalline thin films. PL spectrum of thin films showed that the fundamental band edge emission peak centred at 459 nm also recall as green band emission.     

Top‐Down Fabrication of High Quality III–V Nanostructures by Monolayer Controlled Sculpting and Simultaneous Passivation

In the fabrication of III–V semiconductor nanostructures for electronic and optoelectronic devices, techniques that are capable of removing material with monolayer precision are as important as material growth to achieve best device performances. A robust chemical treatment is demonstrated using sulfur (S)‐oleylamine (OA) solution, which etches layer by layer in an inverse epitaxial fashion and simultaneously passivates the surface. The application of this process to push the limits of top‐down nanofabrication is demonstrated by the realization of InP‐based high optical quality nanowire arrays, with aspect ratios more than 50, and nanostructures with new topologies. The findings are relevant for other III–V semiconductors and have potential applications in III–V device technologies.