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Reduced environmental impact is key to sustainable textile dyeing and finishing. The use of synthetic dyes generates substantial amounts of wastewater discharges with a high load of heavy metal ions. As part of a long-term, environmentally friendly strategy, natural dyes with low concentrations of eco-friendly metal salts (alum, ferrous sulfate, copper sulfate, etc.) and biomordants produce natural shades with good colorimetric and fastness characteristics. The current study presents an eco-friendly strategy for dyeing and finishing wool with Millettia laurentii natural dye in conjunction with biomordants and metal salts. The research findings were summed up in terms of colorimetric analysis, color fastness (wash, rub, and light), and UV protection. Further, research analysis was conducted to assess the levels of chemical and biological oxygen demand in the resulting dyeing wastewater. The binary combinations of metal salts (ferrous sulfate and copper sulfate) and biomordants (sumac, pomegranate peel, gallnut, and yellow myrobalan) provided wool samples with a better color depth (K/S) values with a maximum value of 18.58 for copper sulfate and gallnut combination. Overall, mordanted samples showed better fastness and ultraviolet shielding properties compared to control dyed samples. The chemical and biological oxygen demand of the generated wastewater was found to be low in mixed metal-biomordant combinations compared to singly used biomordants with the lowest value of 832 and 537 mg O2/L, respectively for yellow myrobalan and ferrous sulfate combination (Fe + YM). The use of Millettia laurentii natural dye and a copper-gallnut mordant combination provided a practical solution for developing an environmentally sustainable technique of dyeing wool, with the added benefit of strong UV blocking effectiveness and minimization in corresponding COD and BOD values. [ABSTRACT FROM AUTHOR]

This study investigates the potential of Prangos ferulacea, as a sustainable flavonoid-based natural dye source for textile dyeing, UV protection, and antioxidant finishing. It examines the influence of dyeing conditions, and various mordant types, and evaluates their respective impacts on color characteristics, mechanical properties, antioxidant and UV protection properties. Quantitative analysis reveals the distinct yellow hue achieved through the use of aerial parts extract of P. ferulacea extract, with hues ranging from 70° to 96°, producing warm tones. In general, different natural mordants, when combined with specific metal mordants, create color variations. However, in particular, combinations of iron and copper mordants provide the most intense colors. Comprehensive color fastness assessments highlight the good washing and light fastness of aerial parts extract with copper and iron biomordant combinations. FT-IR and SEM analysis of undyed and dyed wool yarns provided additional support to the current dyeing results of enhanced color shade and high color depth values. Furthermore, the two-step mordanting and subsequent dyeing process provide a sustainable way of enhancing the shade range on wool fiber with 75.0% (o.w.f.) P. ferulacea aerial parts extract without any significant damage (tensile strength) to the surface of the wool. Wool yarns dyed with P. ferulacea whole plant extract showed enhanced antioxidant and UV protection properties, potentially enhancing the sustainability of textile products such as medical textiles and UV-protective clothing which in turn reduces the need for synthetic chemical agents in textiles. P. ferulacea emerges as a promising natural colorant, offering attractive hues, antioxidant, and UV protection benefits for sustainable textile dyeing. [ABSTRACT FROM AUTHOR]

New 2,6-bis(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone (2Tris@PMDA) and its polymeric hybrids with Anderson polyoxometalates (DiTA@PMDA) and with Lindquist polyoxometalates (DiTL@PMDA) have been synthesized and thoroughly characterized. Using dr. Blade's approach, TiO2 based thin films of 2Tris@PMDA, DiTA@PMDA, and DiTL@PMDA have been designed to explore the adsorption study, optical activity, and photocurrent generation. The calculated electrical conductivity values for 2Tris@PMDA, DiTA@PMDA and DiTL@PMDA were 2.8 × 103 S/m−1.90 × 103 S/m, 2.7 × 103 S/m−1.7 × 103 S/m, and 2 × 103 S/m−1.65 ×103 S/m, respectively. Furthermore, computational analysis for 2Tris@PMDA, DiTA@PMDA, and DiTL@PMDA has been studied at B3LYP using 6-31 G (d, p) and LanL2DZ level of density functional theory. It indicates that the conjugation of 2Tris@PMDA with polyoxometalates makes them a suitable candidate for dye sensitized solar cell due to the charge transfer process in DiTA@PMDA and DiTL@PMDA. [ABSTRACT FROM AUTHOR]

Researchers have closely inspected the progress in solar cell technology over the past few decades, driven by the increasing demand for renewable energy sources like solar power. In this study, the experimentally synthesized dye was employed as a reference molecule, with an acceptor–donor–acceptor (A–D–A) framework. Within this molecule, the cyanoacrylic acid group served as the anchoring acceptor moiety, while the electron donor moiety was oligothiophene. To enhance the optoelectronic and photovoltaic properties, we envisioned the development of five novel dyes to be used in the dye-sensitized solar cells, designated as UM1–UM5. These molecules were distinguished from the reference (R) by modifying the acceptor moiety. Various quantum analyses were investigated, including reorganization energies, absorption maxima, binding and excitation energies, transition density matrices (TDM), fill factor, LHE, Voc, dipole moments, and density of states (DOS). Our approach involved utilizing the DFT method along with the functional and basis set i.e., B3LYP and 6-311G (d,p) respectively, for comprehensive evaluation. The results unveiled that UM2, featuring the thioxothiazolidine group in its acceptor moiety, exhibited the most significant redshift in absorption (624 nm) compared to the other fabricated dyes. UM2 resulted in the lowest energy bandgap (2.30 eV), smallest excitation energy (1.98 eV), highest oscillator strength (2.16), improved electron and hole mobilities, and highest light harvesting efficiency (0.993), establishing it as the most suitable choice among the designed dyes. Additionally, adsorption of the R and UM1–UM5 on (TiO2)9 anatase surface and FMO analysis of these complexes confirmed effective electron injection from anchoring dyes to the semiconductor layer. These enhancements ultimately promise higher conversion efficiency in dye-sensitized SCs. [ABSTRACT FROM AUTHOR]

In early twenty-first century, 2D materials are among the most systematically reachable in the field of material science. Due to its semiconductor properties, the transition metal dichalcogenide family has received attention. In the current research, the GGA-PBE simulation approximation is used to tune energy bandgap (Eg), optical and electronic properties of TMDCs (transition metal dichalcogenide) such as WS2, PtS2, MoS2, WSe2, PtSe2, and MoSe2 by density functional quantum computing simulation. It is calculated that the energy bandgap (Eg) of WSe2, PtSe2, and MoSe2 shows a decrement trend with small Eg 1.43, 0.88, and 0.74 eV respectively as compared to WS2, PtS2, and MoS2 with large Eg 1.96, 1.62, and 1.50 eV respectively with direct to indirect semiconductor nature. In WSe2, PtSe2, and MoSe2 materials the extra gamma active states created which help to build the conduction and valance bands as a consequence of decrement in the Eg. A detailed study of optical conductivity shows that optical conductance increases with bandgap decrement (1.96–0.74 eV) in ultraviolet pattern with small shifts at larger energy bands. 2D-TMDCs MoS2 and MoSe2 shows maximum optical conductivity and absorbance 105 × 103Ω−1 cm−1, 2.78 × 105 cm−1 and 85 × 103Ω−1 cm−1, 3.1 × 105 cm−1 respectively as compared to WS2, PtS2, WSe2 and PtSe2 due to small energy bandgap. In the reflectivity, a significant increment is found in MoS2 and MoSe2 semiconductor materials as compared to WS2, PtS2, WSe2, and PtSe2 due to the decrement in the bandgap. The family of TMDCs such as WS2, PtS2, MoS2, WSe2, PtSe2, and MoSe2 are a capable semiconductors materials has a enhanced surface area for absorbance of photo-generated charge carriers and decrease the photo-generated charge carriers recombination rate and increment the charge transportation. The optical properties significantly enlarged MoS2 and MoSe2 materials have proficient energy absorbance, and refractive index as compared to WS2, PtS2, WSe2, and PtSe2 semiconductors, and all these materials are appropriate for photocatalytic and solar cell applications. [ABSTRACT FROM AUTHOR]

Despite the numerous treatment strategies used for Alzheimer's disease (AD), only a few cholinesterase inhibitor drugs, such as memantine, are effective in symptomatically relieving the hallmarks of AD, providing momentary recovery of memory and cognitive decline. These available drugs do not treat the underlying causes of AD, and their chronic use is associated with serious adverse effects and disease progression. Berberine is an isoquinoline alkaloid that has been reported to possess therapeutic potential against AD. Therefore, its activity was evaluated against an aluminum chloride (AlCl3)-induced AD rat model, and a berberine-enriched extract (BEE) was used to determine if its activity is equivalent to pure berberine (PB). The rats were administered 300 mg/kg of oral AlCl3 to induce AD and were then treated with oral PB at a dosage of 50 mg/kg, BEE at a dosage of 50 mg/kg, and rivastigmine at a dosage of 1 mg/kg as a standard drug for 21 days. In this study, various parameters were assessed to evaluate cognitive functions, such as behavioral analysis, antioxidant enzyme levels, acetylcholinesterase (AChE) activity, proinflammatory cytokine levels, real-time polymerase chain reaction (RT-PCR) analysis of different biomarkers (AChE, IL-1α, IL-1β, BACE-1, TNF-α) linked to AD, and histopathological changes in the rats' brains. After 21 days, the disease control group showed a significant decline in cognitive function, decreased levels of antioxidant enzymes, upregulated activity of the AChE enzyme, increased levels of proinflammatory cytokines, and marked elevation in mRNA expression of AD-associated biomarkers. On the other hand, the treatment groups showed significant improvements in memory deficits, elevated levels of antioxidant enzymes, reduced levels of proinflammatory cytokines, decreased AChE activity, and significant downregulation of the expression of predefined biomarkers. Histological examination of the treatment groups showed less neuroinflammation and fewer amyloid plaques compared to the disease control group. In conclusion, both PB and BEE have comparable neuroprotective potential to mitigate the pathological hallmarks of AD. However, controlled clinical trials are needed to assess their efficacy and safety. [ABSTRACT FROM AUTHOR]

MXene is regarded as an innovative 2D nanomaterial for energy storage applications. In this study, we calculated the structural, electronic, optical, and mechanical properties of Ti3X2 (X = C, N, P, S) MXene materials using the CASTEP simulation package based on the density functional theory. The calculated lattice parameters at zero pressure are in good agreement with the previously reported results. We also calculate the studied materials' formation energy to check the compounds' stability. The negative formation energy values suggest that Ti3X2 (X = C, N, P, S) compounds are stable and can be synthesized experimentally. The electronic properties, i.e., electronic band structures, total density of state and partial density of state, suggest that Ti3X2 (X = C, N, P, S) compounds are metallic. To understand the behavior of light scattering, we calculate the optical properties of Ti3X2 (X = C, N, P, S). The maximum reflectivity occurs at 62%, 56%, 49%, and 33% for Ti3P2, Ti3C2, Ti3N2 and Ti3S2, respectively. Optical properties also suggest the metallic nature of studied materials. Mechanical properties suggest that Ti3C2 is ductile behavior and Ti3N2, Ti3P2, and Ti3S2 are brittle behavior. [ABSTRACT FROM AUTHOR]

A series of derivatives (DOCD2–DOCD6) with D–π–A configuration was designed by substituting various efficient donor moieties via the structural tailoring of o-DOC6-2F. Quantum-chemical approaches were used to analyze the optoelectronic properties of the designed chromophores. Particularly, M06/6-311G(d,p) functional was employed to investigate the non-linear optical (NLO) response (linear polarizability ⟨α⟩, first (βtot) and second (γ tot) order hyperpolarizabilities) of the designed derivatives. A variety of analyses such as frontier molecular orbital (FMO), absorption spectra, transition density matrix (TDMs), density of states (DOS), natural bond orbital (NBO) and global reactivity parameters (GRPs) were employed to explore the optoelectronic response of aforementioned chromophores. FMO investigation revealed that DOCD2 showed the least energy gap (1.657 eV) among all the compounds with an excellent transference of charge towards the acceptor from the donor. Further, DOS pictographs and TDMs heat maps also supported FMO results, corroborating the presence of charge separation states along with efficient charge transitions. NBO analysis showed that π-linker and donors possessed positive charges while acceptors retained negative charges confirming the D–π–A architecture of the studied compounds. The λmax values of designed chromophores (659.070–717.875 nm) were found to have broader spectra. The GRPs were also examined utilizing energy band gaps of EHOMO and ELUMO for the entitled compounds. Among all the derivatives, DOCD2 showed the highest values of βtot (7.184 × 10–27 esu) and γ tot (1.676 × 10–31 esu), in coherence with the reduced band gap (1.657 eV), indicating future potentiality for NLO materials. [ABSTRACT FROM AUTHOR]

Nano-composites consisting of polyvinyl alcohol (PVA) immersed with Sr0.7Cr0.3Fe12O19 hexaferrites nanoparticles were successfully synthesized by two-step process. Nanoparticles (Sr0.7Cr0.3Fe12O19) were prepared by the sol–gel auto-combustion method and then embedded with polyvinyl alcohol matrix by the ultrasound in situ emulsion technique. The result indicates that the fabricated nanoparticles were homogeneously diffused in the matrix of PVA. Characterization of the synthesized material was done by the X-ray diffraction, Raman spectra and EDX analysis. The peaks of the XRD pattern become more intense with increasing the ferrite content in the polymer matrix which suggests that the crystallinity was improved with the addition of the ferrite content in the polymer matrix. Crystallite size and cell volume lie in the range of 34–59 nm and 688.83–693.82 nm, respectively. The magnetic field-dependent magnetic properties of the synthesized samples were inspected at room temperature by the vibrating sample magnetometry (VSM). The linearity of Ms, Hc, Mr values and shape of the hysteresis loop clearly indicate that the prepared ferrites nanoparticles were dispersed evenly within the polymer matrix. With the addition of ferrites in polymer composites, saturation magnetization, remanence, and coercivity were found to be enhanced. Saturation magnetization and remanent magnetization ranges from 6–42 emu/g and 4–22 emu/g, respectively, and magnetocrystalline anisotropy ranges from 3.7–5.6 (105 erg/cm3). At low frequency, dielectric constant and dielectric loss are high with few relaxation peaks. Both the real and imaginary parts of permittivity demonstrate increasing trend with the addition of ferrite content in the polymer matrix. AC conductivity of the Ferrite–PVA nano-composites was found to be increased with the increase of frequency following the Joncher's law. The increasing behavior of dielectric parameters with increasing ferrite ratio in PVA is suitable for different applications, especially in energy storage devices. [ABSTRACT FROM AUTHOR]

Highlights: Animal- and human-inspired nanostructures as supercapacitor electrode materials are summarized. Structural formation and supercapacitive electrochemical applications are comprehensively summarized. Future outlooks such as large-scale production and other properties are proposed. Human civilization has been relentlessly inspired by the nurturing lessons; nature is teaching us. From birds to airplanes and bullet trains, nature gave us a lot of perspective in aiding the progress and development of countless industries, inventions, transportation, and many more. Not only that nature inspired us in such technological advances but also, nature stimulated the advancement of micro- and nanostructures. Nature-inspired nanoarchitectures have been considered a favorable structure in electrode materials for a wide range of applications. It offers various positive attributes, especially in energy storage applications, such as the formation of hierarchical two-dimensional and three-dimensional interconnected networked structures that benefit the electrodes in terms of high surface area, high porosity and rich surface textural features, and eventually, delivering high capacity and outstanding overall material stability. In this review, we comprehensively assessed and compiled the recent advances in various nature-inspired based on animal- and human-inspired nanostructures used for supercapacitors. This comprehensive review will help researchers to accommodate nature-inspired nanostructures in industrializing energy storage and many other applications. [ABSTRACT FROM AUTHOR]

Under ultraviolet (UV) and visible light irradiation, semiconductive photocatalysis is leading to the disinfection and mineralization of organic compounds and other harmful contaminants. Some heavy metals and refractive organic compounds are not transferred to the next step, making mineralization difficult. The current study uses a straightforward hydrothermal technique to synthesise BiVO4/Au/Black phosphorene, a semiconductive composite photocatalyst. Black phosphorene levels in the composite ranged from 1 to 3%. Overall, four samples were created, with the composite with a 3% black phosphorene content being the most effective in the photodegradation of methylene blue. Ultraviolet (UV–vis) and photoluminescence (PL) spectroscopies were employed to assess the optical characteristics of the materials, whereas X-ray diffraction (XRD) and scanning electron microscope (SEM) were utilised to determine the morphology and crystallinity. The bandgap of the produced photocatalysts ranged from 2.5 to 2.25 eV, with decreased recombination when the quantity of black phosphorene in the composite was increased. [ABSTRACT FROM AUTHOR]

Aluminum-substituted M-type hexaferrites with nominal composition SrAl2xFe12-2xO19 with x = (0.0,0.2,0.4,0.6,0.8,1.0) were successfully prepared by sol gel auto combustion route. The confirmation of M-type hexagonal ferrites with high purity phase was done by the XRD analysis. Lattice parameters a and c, c/a ratio and cell volume have been calculated. Lattice parameter 'a' varies from (5.86–5.88) Å, 'c' varies from (22.87 to 23.08) Å, Cell volume lies in the range of (687.10–688.90) Å3 and crystallite size varies from 39 to 61 nm. Optical properties of materials were determined by optical bandgap. The value of bandgap Eg was decreased linearly with the increase of Aluminum substitution and it approaches to maximum within energy range of 1.74 to 2.80 eV. Permittivity, permit loss, tan loss, ac conductivity, real and imaginary parts of electric modulus was also discussed. Maximum value of dielectric constant (15.5) was obtained for SrAl2xFe12-2xO19 at x = 1.0 composition at 2.5 GHz frequency. Similarly Maximum Q-value was obtained for this composition. On the basis of space charge polarization and hopping of electrons between Fe3+ and Fe2+, the observed change in dielectric parameters have been explained. The Maxwell Wagner and Koop's models have been used to explain the change in ac conductivity as a function of frequency. Based on these properties, the prepared materials are highly recommended in high frequency devices such as modulator, sensing, switching, security and energy storage devices. [ABSTRACT FROM AUTHOR]

In this study, five new asymmetrical fullerene-free acceptor molecules (N1 to N5) have been designed for organic solar cell applications. Density functional theory and time dependent density functional theory has been employed for exploring the opto-electronic, photovoltaic and geometric properties of the designed molecules. A narrow energy band gap with high red-shifting in the absorption spectrum has been noted. High open circuit voltage with good values of reorganizational energy of electron suggested that designed molecules are effective contributor for solar cell applications. Transition density matrix and frontier molecular orbitals analysis also expressed the presence of charge density within a molecule with different types of transitions. Finally, blend study also performed for exploring the charge transfer between donor polymer and acceptor molecule. [ABSTRACT FROM AUTHOR]

Many species of devastating insect pests have acquired a high degree of resistance to insecticides in the field during the last few decades. Spodoptera exigua, for example, is the most damaging pests of economic crops with a worldwide spread. In a present study, the comparative growth, reproduction, and detoxification enzyme activity were evaluated along with exposure to three insecticides at low lethal doses of lufenuron, indoxacarb, and spinosad as compared to the control. Results indicate that the larval developmental time was significantly extended on lufenuron (21.5 ± 29 days) followed by indoxacarb (20.28 ± 0.24 days) and spinosad (19.74 ± 0.23 days) as compared to that on the control (18.13 ± 0.13 days). Similarly, the lowest number of eggs of S. exigua females were recorded on lufenuron (328.75 ± 50.81 eggs) followed by spinosad (367 ± 36.4 eggs) and indoxacarb (411.58 ± 42.38 eggs) as compared to that on the control (560.2 ± 13.47). Interestingly, the lowest intrinsic rate of increase (r) (0.121 ± 0.009) and highest mean generation time (T) (36.2 ± 0.35 days) were observed when larvae were treated to a low lethal concentration (LC20) of lufenuron as compared to that of indoxacarb, spinosad, and control. In addition, considerably lower activity of all detoxification enzymes in larvae was recorded on lufenuron after control as compared to that on indoxacarb and spinosad. Our study serves as a reference and basis for the toxicity and low lethal evaluation of lufenuron, indoxacarb, and spinosad on life table parameters and enzymatic properties in S. exigua, which may contribute to identifying targets for effective control of S. exigua. [ABSTRACT FROM AUTHOR]

Disinfection and mineralization of organic compounds and other harmful pollutants is a trend in semiconductor based photocatalysts under UV and visible light irradiation. Some heavy metals and refractive organic materials do not get transported to other phases and impossible to completely mineralize. Current research provides an experimental synthesis of a semiconductor composite–photocatalysts ZnO/Ag/phosphorene by a simple hydrothermal method. The concentration of Phosphorene in the composite was varied from 1 to 5%. Overall, four samples were made from which the composite with 5% concentration of phosphorene was the most efficient among all. The optical properties of prepared materials were determined through UV–Vis and PL spectroscopies; however, for morphology and crystallinity, the XRD and SEM were used. The prepared photocatalysts showed a bandgap between 3.14 and 2.43 eV, whereas the lesser recombination was observed on increasing the concentration of phosphorene in composite. [ABSTRACT FROM AUTHOR]

In this work, A series of nanocrystalline Ca–Ba–Co-based Y-type hexaferrite having general chemical formula CaBaCo2-xZnxNdyFe12-yO22 where x = 0.00 to1.0 and y = 0.00 to 0.1 were prepared using the sol–gel autocombustion technique. Prepared samples were characterized by X-ray diffraction (XRD), Fourier transform infrared radiation (FTIR), vibrating sample magnetometer (VSM), and dielectric measurements. XRD analysis of samples having various dopants concentrations in powder system matrix revealed that there was a single-phase pattern of Y-type hexaferrite. The measured structural parameters via lattice constants (a, c), unit cell volume Vcell, X-ray density (dx), bulk density (db), and porosity (P) were calculated through XRD data. FTIR (Fourier transform infrared) spectroscopy analysis showed the locations of ions including their corresponding bonds in the structure of the lattice matrix. It was observed that with increasing the Zn–Nd concentration the values of the dielectric parameters were decreased. At low frequency, due to surface charge polarization, the measurements of dielectric constant and dielectric loss were observed to be higher. Resonance peaks for all examined samples were also observed. Dielectric parameters consisting of impedance and modulus study attributed the presence of grains, while the grain boundaries might play a significant role in conduction mechanism. Magnetic characteristics measured from M–H (Hysteresis loop) curve that was measured from VSM represents that the prepared sample exhibits typical characteristics associated with the ferromagnetic substances. The calculated values for saturation magnetization and coercivity were found in the range from 25.8 to 51.1 emu/g and 0.061–0.063Oe. The increasing Ms and Hc values revealed that the prepared sample powder could be a leading candidate for PMR (perpendicular recording media) applications. Because of suppression of magnetic super exchange interaction anomalous behavior in magnetic parameters of Zn–Nd-doped was observed. The prepared samples with superb structural and magnetic characteristics are capable for high-frequency applications. [ABSTRACT FROM AUTHOR]

Organic solar cells (OSCs) with bulk heterojunction (BHJ) structures consisting of electron-donor and electron-acceptor materials have achieved impressive progress over the past decade, demonstrating their great potential in practical applications. In this study, we have designed five fullerene-free acceptor-based molecules containing indaceno-dithiophene as a central core moiety. We studied the optoelectronic features of these newly architecture molecules by using DFT and TD-DFT approaches. For the investigation of the optoelectronic characteristics of the reference and newly designed molecules, we performed different parameters including FMO's, absorption maxima, excitation energy, transition density matrix (TDM) along with binding energy, dipole moment, the partial density of states, charge mobility, and charge transfer analysis. Among all engineered molecules, SK1 has proven to be the most efficient solar cell due to its promising optoelectronic and photovoltaic properties. SK1 reveals smaller band-gap (Egap = 1.959 eV) and lesser λh (0.0070 eV) and λe (0.0051 eV). SK1 illustrated comparable binding energy value (0.33 eV) and lowest excitation energy (1.62 eV) which will lead to improved power conversion efficiency values. The SK1 molecule demonstrated the highest λmax value (764 nm) in the solvent phase which could lead to redshift absorption for achieving the high efficiency of OSCs. This molecular modeling approves that the best working efficiency of organic solar devices can be achieved by terminal group modifications due to their promising photovoltaic and optoelectronic properties. It is evident from the current analysis that all the theoretically fabricated molecules (SK1–SK5) are fabulous and highly suggested to experimental workers for their synthesis and advancement of these highly competent solar devices in the future. [ABSTRACT FROM AUTHOR]

Hexaferrites of Sr1-xCrxFe12O19 with x = (0.0, 0.1, 0.2, 0.3, 0.4, 0.5) were fabricated by citrate sol–gel technique. Characterization of grown samples such as structural and morphological analysis was performed by XRD and Scanning Electron Microscopy (SEM). Effect of Cr3+ incorporation on the electrical, structural and dielectric properties of Sr1-xCrxFe12O19x = (0.0, 0.1, 0.2, 0.3, 0.4, 0.5) was reported. Confirmation of single phase M-type hexaferrite structure was carried out by the x-ray diffraction analysis. Lattice parameters have been reported to boost as the content of Cr3+ rises, which is due to the ionic size of the cation involved. SEM analysis indicates the decrease in grain size with the substitution of Cr3+. The dielectric constant and ac conductivity represent increasing behavior, while dielectric and tan loss indicate decreasing behavior with the increase in frequency and with Cr3+ content. The increasing decreasing trend of saturation magnetization was observed, and it is due to the different site occupancy of iron at different crystallographic sites. The coercivity values (6.64-6.72 KOe) of all samples were found to be in the range of M-type hexaferrites. These dielectric parameters values are appropriate for different applications in high-frequency devices such as modulators, phase shifters and also in longitudinal recording media. [ABSTRACT FROM AUTHOR]

The beet army worm, Spodoptera exigua, is a widely distributed polyphagous pest of economically important crops worldwide. The management of this pest insect continues to face many challenges. Despite synthetic chemicals posing a serious threat to the environment, these remain the conventional approach for controlling S. exigua in the field. An over-reliance on chemical control has not only led to selection for resistance to insecticides and to a reduction of natural enemies, but has also polluted various components of ecosystem. Given these increasing pressures on the ecosystem, there is a need to implement integrated pest management (IPM) approaches exploiting a wider range of tools (biotechnological approaches, microbial control, biological control, cultural control, and use of host plant resistance) for an alternative to chemical control. The IPM approach can not only reduce the hazard of chemical residues in the environment and associated health problems, but may also provide best strategies to control insect pests. This review synthesizes published information on insecticide resistance of S. exigua and explores alternative IPM approaches to control S. exigua. [ABSTRACT FROM AUTHOR]

The magnesium-rich intermetallic ternary compound NdNiMg15 in space group P-4/nmm (no. 26) space group in trigonal phase is studied theoretically using hybrid functional theory (HP-B3PW91) in the density functional theory (DFT) framework. The calculation results are in good agreement with experimental data. The metallic nature of the compound is estimated from the electronic properties. The magnetic as well as metallic character of the compound is due to the Nd 4f electrons. The title compound exhibits good conductivity as revealed by the thermoelectric analysis. The magnetic phase of the material indicates its stability within the G-type antiferromagnetic phase (G-AFM), governed by direct Nd–Nd exchange interactions with a magnetic moment of 3.57µB/Nd per unit cell. The AFM phase of the studied compound is also confirmed by post-DFT measurements at TN = 8.15 K as well as θ = −2.5 K. The antiferromagnetic nature of this compound could enable its use in magnetic probes to read data stored in antiferromagnetic moments while leaving them unaffected by disturbing magnetic fields. [ABSTRACT FROM AUTHOR]

Meteloxetin (1), a new phenolic amino-oxetane, and eight known new source phenols (2–9) have been bioassay-directed isolated from methanolic extract of Datura metel Linn. Their structures were elucidated through modern spectroscopic data. The plant extract showed the significant inhibition potential against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), and its dichloromethane (DCM) fraction exhibited the remarkable inhibition potentials against AChE with IC50 (inhibition concentration) value 1.32 ± 0.02 µg/ml and BChE with IC50 value 1.13 ± 0.01 µg/ml, when compared with the standard drug eserine (AChE, IC50 0.04 ± 0.01 µg/ml) and galanthamine (BChE, IC50 0.92 ± 0.01 µg/ml). The bioactive DCM fraction was subjected to systematic isolation protocol to isolate the 1–9 compounds, and all were subjected to evaluate their AChE and BChE inhibition potentials. From these isolates, compound 1 showed the effective inhibition potential against BChE with IC50 value 0.84 ± 0.03 µg/ml and excellent inhibition potential against AChE with IC50 value 0.07 ± 0.02 µg/ml. This strong inhibition potential of 1 is due to the presence of amino-oxetane groups in it. The in silico studies indicate that oxetane rings contain high-energy oxygen, which makes it a marvelous pharmacophore with diverse biological potentials. The potent nature of compound 1 has also been evaluated by exploring its electronic properties, molecular electrostatic potential and Hirshfeld analysis by density functional theory. [ABSTRACT FROM AUTHOR]

The optoelectronic properties of heterocyclic BODIPY fluorophores such as 4,4-difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) are explored in the solid-state bulk state. The effects of elements from the chalcogenide family (O, S, and Se) on the density of states, band structure, dielectric functions, extinction coefficient, indices of refraction and reflectance, loss function, and electrical conductivity are investigated. The differences in the rings of 4,4-difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene with X = O [2-/3-furyl (Comp1/4)], X = S [2-thienyl (Comp2)], and X = Se [2-selenenyl (Comp3)] are systematically compared. Among the various chalcogens, Comp3 including Se atom was found to be suitable in terms of significantly enhanced dielectric constant, conductivity, refractive index, and extinction coefficient values. The 2-furyl is favorable over the 3-furyl, 2-thienyl, and 2-selenenyl due to the significant contribution of this group to the p-orbitals from 0 to −4 eV. These results reveal that the studied BODIPY derivatives might be proficient multipurpose organic semiconductor materials. [ABSTRACT FROM AUTHOR]

The synthesis of 1-benzyl-2-((2-Aminoethyl) amino)-5-oxopyrrolidine-3,4-diyl diacetate (boad), an oxopyrrolidine type ligand; designed to coordinate lanthanides (Eu3+ and Tb3+) to get luminescent material. The target complexes showed good photoluminescence properties, which indicate that this type of compound can be used as sensitizers having luminescence for the green (Tb3+) and red (Eu3+) emission. The obtained results revealed that sensitizer efficiency can be improved by adding ligands like acac (Eu(acac)3, which has also enhanced the luminescence quantum output and period for Eu3+ ions. The ground state geometries were developed by using density functional theory at B3LYP/6-31G** level. The charge transfer analysis and electronic properties were performed. The Europium and Terbium complexes formation with boad ligand was explored based on molecular electrostatic potential, MDC-q charges, and frontier molecular orbitals (FMOs) analysis. [ABSTRACT FROM AUTHOR]

In this work, the corrosion inhibition performance of 1,2,3 – Benzotriazole (BTA) as an organic inhibitor for cold rolled mild steel in an acidic medium was investigated. For this, different loading ratios of BTA were utilized and their efficiency as corrosive inhibitor either within the coating film or within the electrolyte was discussed. The first set of the samples was fabricated by the incorporation of 0.1 wt.%, 0.5 wt.%, and 1.0 wt.% BTA within the acrylic polymer host matrix. The influence of BTA to the structural, optical, and adhesion properties of the acrylic coating films was examined. The obtained results revealed no significant changes resulted from the addition of different concentrations of BTA. The other set of the samples was developed by dissolving different concentration of BTA specifically, 100 ppm, 500 ppm, and 1000 ppm within the acidic electrolyte. All tested substrates were coated with acrylic based coating systems in the presence of polyisocyanate (NCO) as a curing agent. 0.5 M H2SO4 was used as the corrosive electrolyte and the corrosion protection performance of the two sets of the samples was investigated via electrochemical impedance spectroscopy (EIS). The obtained results confirmed the way of introduction influenced the performance of the BTA as a corrosion inhibitor. The best corrosion protection and the intact behavior was observed by adding 0.1 wt.% of BTA within the acrylic coating film even after 30 days of exposure of coated substrate to H2SO4 solution. [ABSTRACT FROM AUTHOR]

A series of 2-amino-4-aryl-5-oxo-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (4a–m) were synthesized via a one-pot three component condensation reaction between 4-hydroxy-2H-chromen-2-one, various aryl aldehydes and malononitrile in the presence of piperidine as a catalyst in ethanol under microwave irradiation conditions, with good to excellent yields. The structure elucidations of all the synthesized compounds were accomplished by spectral data, IR, 1H NMR, 13C NMR, MS, and elemental analyses. The targeted compounds were assessed for their in vitro anticancer activity against mammary gland breast cancer cell line (MCF-7), human colon cancer (HCT-116), and liver cancer (HepG-2) by using sulphorhodamine B assay (SRB) method, while doxorubicin, was utilized as standard reference drug. The cancer cells were treated with the synthesized compounds at differentiable dosages, and cell viability was determined. Compounds 4e, 4f, and 4m exhibited excellent antitumor activity versus all cancer cell lines with IC50 values ranging from 0.2 to 1.7 μM. The cell cycle arrest behavior of compounds 4e, 4f, and 4m was investigated. The results illustrated that the potent cytotoxic compounds 4e, 4f, and 4m induce cell cycle arrest at the G2/M phases and trigger apoptosis in the different tested cancer cells. Finally, the structure activity relationship (SAR) survey highlighted the antitumor activity of the new molecules that was remarkably influenced by the hydrophilicity of certain substituents at certain positions. [ABSTRACT FROM AUTHOR]

The use of low-cost adsorbents produced from rice husks that can selectively remove zinc (II) ion from wastewater effluent has been investigated. The disorder and fatal diseases can be triggered in living organisms by accumulating the heavy metals in the wastewater. Adsorption is an operative cleansing and separation method used in the industry to remove contaminants from effluents. In order to convert the rice husk to the adsorbent, digestion and carbonization processes were performed. Rice husks digested nitric acid at 1.0 M to reduce the organic constituents and further carbonized at 400, 600 and 800 °C to eliminate the non-carbon element in rice husks. The physiochemical characteristics of the digested and carbonized rice husks were analyzed using scanning electron microscope (SEM), X-ray diffraction (XRD) and atomic adsorption spectrophotometer (AAS). The SEM morphological characteristics showed the high pyrolysis effect on the organic matter left the samples with more pores and cavities, which enhanced the surface area and uptake, especially for 800 °C carbonized samples. The samples' physical characteristics using XRD showed that the treatment with HNO3 illustrated a pattern close to the activated carbon with slightly lower intensities. The applied feed-forward back-propagation neural network algorithm showed high validity (R2 ≈ 0.9686) for the tested experimental data sets and hence can be applied for forthcoming studies with nearby conditions. The outcomes showed that the increment of the carbonization temperature is correlated with the contact time and can increase the metal uptake percentage and adsorption capacity. The adsorption followed the Langmuir isotherm, which indicates monolayer coverage. The data showed that adsorption kinetics follow the pseudo-second-order rate expression. [ABSTRACT FROM AUTHOR]

Intensity-dependent nonlinear optical absorption and optical limiting behavior of Ni2+-doped (γ and β)-BaB2O4 nanostructures were examined by open-aperture Z-scan technique under nanosecond pulsed green laser excitation. Observation of reverse saturable absorption (RSA) with variation in nonlinear absorption coefficient as function of on-axis peak intensity ascertains the presence of sequential 2PA process (1PA + ESA). Due to the introduced near-resonant energy state through incorporation of Ni2+ ions, the material exhibits excited state absorption (ESA). Here, the observed sequential 2PA in Ni2+-doped γ-BaB2O4 involves the 1T1g(G) states of 3d8–3d8 and 1T1g(D) states of Ni2+, while Ni-doped β-BaB2O4 undergoes the electronic transition involving intraionic 3d8–3d8 transition of Ni2+ and self-trapped excitonic state of BBO. Interestingly, as the dopant concentration and on-axis intensity increased, 2PA coefficient was found to be increased. 0.05 M Ni2+-doped β-BaB2O4 nanostructures possess higher 2PA coefficient (2.31 × 10−10 m/W) and lower onset limiting threshold (0.79 × 1012 W/m2), which makes it a promising candidate for optical limiting applications. The result suggests that band structure tunability to induce excited state absorption with enhanced nonlinear absorption coefficient is possible through Ni doping in β-BaB2O4 nanostructures. [ABSTRACT FROM AUTHOR]

The uses of rice husk are constantly increasing since the last decay. Rice husk is a by-product attained from agricultural activities and has a potential use as a bio-sorbent for the adsorption of heavy metal ions, for example, lead removal from water and other aqueous solutions. The basic objective of this research is to synthesis environment-friendly adsorbent using rice husks. The study also investigated the effects of rice husk treatment on the elimination of Pb(II) ion from aqueous solutions. The results of adsorption capability also been related to the commercial activated carbon (CAC). Rice husks were treated in a few processes which were the pretreatment of raw rice husks, chemical activation, and carbonization process. Subsequently, it was characterized using X-ray diffraction (XRD) and SEM. The structure of the adsorbent using rice husks is found to be amorphous. Based on the treated rice husks characterization, the optimum carbonization temperature is found to be 600 °C. Temperature alteration showed 50–60% weight loss, with up to 3.475% removal. Artificial neural network modeling was applied to predict the experimental data sets using feed forward back-propagation neural network (FFBPNN) and Levenberg–Marquardt (L–M) training algorithm. The customized neural network was applied to emphasize the predicted adsorption capacity and removal/uptake percentage of the investigated bio-sorbents. The outcomes from the artificial neural network model showed high validity of the predicted data compared to the initially examined experimental data sets. The adsorption efficiency increases with the increment of carbon presence ratio in the adsorbent. The adsorption measurements are well presented by the Langmuir isotherm. The kinetic modelling revealed that the adsorption of Pb(II) ions followed the pseudo-second-order models. The reported results in this work can deliberate the rice husks as a potential alternative to commercial adsorbents with lower cost and better environmental aspects. ArticleHighlights: The performance of rice husk adsorption has been investigated on three carbonization temperatures 400, 600, 800 °C and results were analysed Carbonized rice husk at 800 °C gave a higher value of adsorption capacity and percent metal uptake of Pb(II) ions. Our experimental results were correlated with the Langmuir and Freundlich models with satisfactory agreement The neural network and training algorithm to predict the bio-sorption capacity and removal percentage showed high validity and reliability. Adsorption kinetics of Pb(II) ion on carbonized rice husks follows the linear pseudo-second-order rate expression. [ABSTRACT FROM AUTHOR]

Donor–bridge–acceptor (D–π–A) compounds have garnered significant attention, and have led to increased efficiency of photovoltaic devices. In this study, an effective D–π–A dye (TPA-PT) was designed that contains tri-phenyl-amine, thiophene-pyrimidine and cyanoacetic acid as donor (D), π-bridge and acceptor (A), respectively. The TPA-PT was adsorbed on the semiconductor surfaces, i.e., Ti3O6H and Ti6O12H clusters, and light was shed on the adsorption behavior by bidentate bridging @Ti3O6H and chelating @Ti6O12H modes. The frontier molecular orbitals (FMOs) and structural and optical properties are studied by applying density functional theory (DFT) and time-dependent DFT (TD-DFT). Important parameters including charge transfer mechanism, electronic coupling constants (|VRP|), band alignment, electron injection (ΔGinject), relative electron injection (ΔGrinject) and light-harvesting efficiency are comprehensively investigated. The charge transfer from TPA-PT dye to the semiconductor surface of Ti3O6H and Ti6O12H clusters is explored as well. Additionally, the computed values of open-circuit photo-voltage (Voc) are presented for two cases of TiO2 and PCBM. [ABSTRACT FROM AUTHOR]

In order to tune the optoelectronic and charge transfer properties of 4,6-di(thiophen-2-yl)pyrimidine (1), some new compounds were designed, i.e., 4,6-bis(benzo[b]thiophen-2-yl)pyrimidine (2), 4,6-bis(naphtho[2,3-b]thiophen-2-yl)pyrimidine (3), 4,6-bis(anthra[2,3-b]thiophen-2-yl)pyrimidine (4), 4,6-bis(tetraceno[2,3-b]thiophen-2-yl)pyrimidine (5) and 4,6-bis(pentaceno[2,3-b]thiophen-2-yl)pyrimidine (6). Compounds 2–6 were designed by assimilation of benzene, naphthalene, anthracene, tetracene and pentacene, respectively at both ends of compound 1. Integration of oligocene end cores reduces the energy gap resulting in a red shift in the absorption and fluorescence emission spectra. The legible intra-molecular charge transfer is significant from electron-rich moieties to the electron-deficient core (pyrimidine). The elongation of π -conjugation led to escalate the electron affinity, lower the ionization potential and hole reorganization energy. The hole reorganization energies of compounds 3–6 exposed that these materials would be effective hole transport contenders to be used in diverse semiconductor devices. [ABSTRACT FROM AUTHOR]

In today's competitive and media-influenced health care environment, resource utilization is driven by patient outcome. A key criterion to evaluate the quality of health care services is to assess patients' satisfaction. The objectives of this study were to compare patients' satisfaction in the first and last quarters after Primary Health Care Centers' (PHCCs) integration with Ministry of Health (MOH) hospitals in Jeddah, and to identify the factors contributing toward patient's satisfaction in first and last quarters. This cross-sectional study was conducted among patients visiting PHCCs in the first and last quarters. Randomly selected participants were interviewed using a validated closed-ended questionnaire, part of which also included modified Patient Satisfaction Questionnaire (PSQ18) with its subscales and standard cutoffs. Chi-squared test and multinomial logistic regression analysis were run to find the factors associated with satisfaction. The overall satisfaction in our study participants was 66.3% in the first quarter as compared with 83% in the last quarter. The mean scores of most PSQ18 subscales in the first and last quarters after the integration showed significant difference. Multinomial logistic regression analysis of the first quarter after integration showed three to fourfold increase in satisfaction of individuals who perceive an improvement in registration counters' load, cleanliness of centers, satisfaction with the staff's behavior, and ease in referral as compared with non-satisfaction [OR 3.60 (p = 0.018); OR 4.33 (p = 0.001); OR 2.47 (p = 0.055); and OR 4.45 (p = 0.005), respectively]. However, in the last quarter those satisfied with the staff's behavior (OR 2.48, p = 0.038), and dental facilities (OR 2.74, p = 0.043) had an odds ratio of ≥2. PHCCs integration with the hospitals is an effective strategy, which not only has improved functionality but has a significant effect on patient's satisfaction. Treating patients served by PHCCs integrated with hospitals is thus recommended. [ABSTRACT FROM AUTHOR]

We developed a green, inexpensive and simple method for the synthesis of silver nanoparticles from the Opuntia Ficus (OF) Indica fruit juice. The synthesized AgNPs were used as sensor for the detection of toxic metal (Hg2+) using colorimetric technique as well as to investigate the antimicrobial activities against number of clinical isolates of human microbes. The synthesized AgNPs nanoparticles were characterized using UV-Vis spectroscopy, FTIR spectroscopy, scanning electron microscopy and EDX methods. The green synthesized AgNPs showed surface plasmon resonance absorption band at 441 nm, which confirm the formation of AgNPs that were also established by FTIR and EDX analyses. The colour of AgNPs changes from blood red to white in the presence of Hg2+ only, which can be differentiated and detected by the naked eye within few seconds without the prerequisite of surface amendment from other metals (Co, Ni, Fe, Mn, Pb, Zn, Cr). A good linear response (R2=0.97) was obtained towards Hg2+ ions in the concentration range of 10-3 to 10-8M. In addition, all growth of the tested microbial stains ceased in varied range. OFAg-2 had the highest inhibition effect followed by OFAg-1, while OF did not show any antimicrobial activities. Candida albican and Klebsiella pneumonia are the most susceptible microbes by OFAg-2 and OFAg-1 respectfully. Klebsiella oxytocam, Proteus mirabilis and Klebsiella oxytoca had the moderate susceptibility from OFAg-2 and OF, while Staphylococcus aureus was found to be the lowest susceptible microbes. Therefore, OFAg-2 and OFAg-1 probably could be promising pharmaceutical agents against many microbial strains. [ABSTRACT FROM AUTHOR]

Implementing Paris Climate Accord is inhibited by the high energy consumption of the state-of-the-art CO2 capture technologies due to the notoriously slow kinetics in CO2 desorption step of CO2 capture. To address the challenge, here we report that nanostructured TiO(OH)2 as a catalyst is capable of drastically increasing the rates of CO2 desorption from spent monoethanolamine (MEA) by over 4500%. This discovery makes CO2 capture successful at much lower temperatures, which not only dramatically reduces energy consumption but also amine losses and prevents emission of carcinogenic amine-decomposition byproducts. The catalytic effect of TiO(OH)2 is observed with Raman characterization. The stabilities of the catalyst and MEA are confirmed with 50 cyclic CO2 sorption and sorption. A possible mechanism is proposed for the TiO(OH)2-catalyzed CO2 capture. TiO(OH)2 could be a key to the future success of Paris Climat e Accord. [ABSTRACT FROM AUTHOR]

Here, we report the simple and cost effective colorimetric technique for the determination of toxic metals (Hg) in aqueous sample by using bioextract silver nanoparticles (AgNPs). The indigenous AgNPs were synthesised by green and ecologically friendly style using extract of fig (Ficus carica) leaf. The synthesized AgNPs were confirmed by UV-vis spectroscopy, FT-IR spectroscopy, and scanning electron microscopy methods. The synthesis of AgNPs was observed by its colour changing from light yellow to dark brownish. The existence of furanocoumarins bioactive materials in the fig leaf extract, which act as bio-reducing and capping agent, help in the formation of stabilized silver nanoparticles. In addition, the bacterial activity of the synthesized silver nanoparticles was tested against gram-negative ( Klebsiella oxytocam, Pseudomonas aeruginosam, Shigella flexneri and Proteus mirabilis), gram-positive ( Staphylococcus aureus and Micrococcus luteus) and one Candida ( Candida albicans) human pathogen and the results showed moderate activity. [ABSTRACT FROM AUTHOR]

Intensity- and concentration-dependent nonlinear absorption of Cu-doped (γ and β) - BaB 2 O 4 nanostructures was measured by a standard open aperture Z-scan setup under nanopulsed (9 ns, 10 Hz) laser excitation (532 nm) at various peak intensities (1.26–2.52 GW/ cm 2) . Intensity-dependent 2PA coefficient exposes the involvement of accumulative 2PA process rather than genuine 2PA. From ground state absorption studies, existence of new energy states due to Cu incorporation has availed a near-resonant state favoring excited state absorption leading to sequential 2PA. Among the samples, 0.05 M Cu-doped γ - BaB 2 O 4 (2.6 × 10 - 10 m/W, 0.78 × 10 12 W / m 2) and 0.03 M Cu-doped β - BaB 2 O 4 (2.5 × 10 - 10 m/W, 1.21 × 10 12 W / m 2) exhibit higher 2PA coefficient and lower onset limiting threshold. The presence of CT and intragap states of Cu 2 + ions-induced strain in visible region transformed genuine 2PA in pristine (γ and β) - BaB 2 O 4 nanorods into sequential 2PA (1PA + 2PA) in Cu-doped (γ and β) - BaB 2 O 4 . By simple hydrothermal process, concentration-dependent Cu-doped (γ and β) - BaB 2 O 4 nanostructures were prepared and their structural and optical properties were studied. Thus, Cu-doped (γ and β) - BaB 2 O 4 exhibit sequential 2PA (1PA + ESA)-based optical limiting with enhanced 2PA coefficient than its pristine (γ and β) - BaB 2 O 4 nanorods. [ABSTRACT FROM AUTHOR]

A facile and convenient method for the synthesis of acridines and its derivatives was developed through one-pot, three-component condensation reaction of aromatic aldehydes, 5,5-dimethyl-1,3-cyclohexanedione, aryl amines or ammonium acetates in the presence of a catalytic amount of cobalt–alanine metal complex using aqueous ethanol as a reaction medium is reported. The present described novel methodology offers several advantages over the traditional methods reported in the literature, such as mild reaction conditions, inexpensive catalyst, short reaction times, excellent yields of products, simplicity and easy workup are the advantages of this procedure. [ABSTRACT FROM AUTHOR]