Exploration of Nonlinear Optical Properties for the First Theoretical Framework of Non-Fullerene DTS(FBTTh2)2-Based Derivatives.

Organic compounds having significant nonlinear optical (NLO) applications are being employed in the optoelectronics field. In the current work, a series of non-fullerene acceptor (NFA) based compounds are designed by modifying the acceptors with different substituents using DTS(FBTTh 2 ) 2 R1 as a reference compound. To study the NLO responses to the tuning of various acceptors, DFT and TD-DFT based parameters were calculated at the M06 level along with the 6-31G(d,p) basis set. The designed compounds (MSTD2-MSTD7) showed smaller values of the energy gap in comparison to the reference compound. The energy gaps of the title compounds were linked to global reactivity insights; MSTD7 provided a lower band gap, with smaller and larger quantities for hardness and softness characteristics, respectively. Further, UV-vis analyses were performed for all of the designed compounds, displaying wavelengths red-shifted from that of DTS(FBTTh 2 ) 2 R1 . The intraelectron transfer (ICT) process and stability of the title compounds were explored via frontier molecular orbital (FMO) and natural bond orbital (NBO) studies, respectively. Out of all the designed compounds, the highest value of linear polarizability ⟨α⟩ of 3.485 × 10-22 esu, first hyperpolarizability (ßtotal) of 13.44 × 10-27 esu and second-order hyperpolarizability ⟨γ⟩ of 3.66 × 10-31 esu were exhibited by MSTD7. In short, all of the designed compounds exhibited promising NLO properties because of their low charge transport resistance. These NLO properties may be useful for experimental researchers to uncover NLO materials for modern applications.

Functional miscibility and thermomechanical properties enhancement of substituted phthalic acetylated modified chitin filler in biopolymer composite.

The miscibility between hydrophobic and hydrophilic biopolymers has been of significant challenge. This study used a novel simplified chitin modification method to produce phthalic chitin using phthalic anhydride in a substitution reaction. The FT-IR functional group analysis was used to confirm the substitution reaction. The modified chitin was used as compatibilizer in polylactic acid (PLA)/starch biocomposite to enhance its properties. The biocomposite was prepared using melt extrusion and compression moulding technique. The biocomposite's morphological, thermomechanical and water absorption properties were characterized using scanning electron microscope, tensile test, dynamic mechanical analysis, thermogravimetry analysis, differential scanning calorimetry, thickness swelling and water absorption test. The FT-IR study shows a successful substitution reaction of the amine hydrogen ion present in the chitin as opposed to substituting the hydrogen ion in the hydroxide group. The tensile and impact properties of biocomposite incorporated with modified chitin showed better results compared with other samples. The SEM images showed uniform miscibility of the modified biocomposite. The dynamic mechanical analysis showed improved modulus value with the incorporation of modified chitin. The thermal properties showed improved thermal stability of the modified biocomposite. Furthermore, the percentage of water absorbed by biocomposite with modified chitin is reduced compared with the PLA/starch biocomposite. The produced biodegradable ternary blend can be used as a substitute for plastics in industrial applications.

Assessing the Radiological Risks Associated with High Natural Radioactivity of Microgranitic Rocks: A Case Study in a Northeastern Desert of Egypt.

This study aimed to evaluate the radiological hazards of uranium (238U), thorium (232Th), and potassium (40K) in microgranitic rocks from the southeastern part of Wadi Baroud, a northeastern desert of Egypt. The activity concentrations of the measured radionuclides were determined by using a gamma-ray spectrometer (NaI-Tl-activated detector). The mean (238U), (232Th), and (40K) concentrations in the studied rocks were found to be 3680.3, 3635.2, and 822.76 Bq/kg, respectively. The contents in these rocks were elevated, reaching up to 6.3 wt%. This indicated the alkaline nature of these rocks. The high ratios of Th/U in the mineralized rocks could be related to late magmatic mineralization, suggesting the ascent of late magmatic fluids through weak planes such as faults and the contact of these rocks with older granites. The present data were higher than those of the United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR) guideline limits. All the radiological hazard results indicated high human health risks. This confirmed that this area is not radiologically safe, and care must be taken when working in this area. This study showed that the area under investigation had high U content suitable for uranium extraction that could be used in the nuclear fuel cycle.

Boost the Crystal Installation and Magnetic Features of Cobalt Ferrite/M-Type Strontium Ferrite Nanocomposites Double Substituted by La3+ and Sm3+ Ions (2CoFe2O4/SrFe12-2xSmxLaxO19).

Spinel cobalt ferrite/hexagonal strontium hexaferrite (2CoFe2O4/SrFe12-2xSmxLaxO19; x = 0.2, 0.5, 1.0, 1.5) nanocomposites were fabricated using the tartaric acid precursor pathway, and the effects of La3+-Sm3+ double substitution on the formation, structure, and magnetic properties of CoFe2O4/SrFe12-2xSmxLaxO19 nanocomposite at different annealing temperatures were assayed through X-ray diffraction, scanning electron microscopy, and vibrating sample magnetometry. A pure 2CoFe2O4/SrFe12O19 nanocomposite was obtained from the tartrate precursor complex annealed at 1100 °C for 2 h. The substitution of Fe3+ ion by Sm3-+La3+ions promoted the formation of pure 2CoFe2O4/SrFe12O19 nanocomposite at 1100 °C. The positions and intensities of the strongest peaks of hexagonal ferrite changed after Sm3+-La3+ substitution at ≤1100 °C. In addition, samples with an Sm3+-La3+ ratio of ≥1.0 annealed at 1200 °C for 2 h showed diffraction peaks for lanthanum cobalt oxide (La3Co3O8; dominant phase) and samarium ferrite (SmFeO3). The crystallite size range at all constituent phases was in the nanocrystalline range, from 39.4 nm to 122.4 nm. The average crystallite size of SrFe12O19 phase increased with the number of Sm3+-La3+ substitutions, whereas that of CoFe2O4 phase decreased with an x of up to 0.5. La-Sm co-doped ion substitution increased the saturation magnetization (Ms) value and the subrogated ratio to 0.2, and the Ms value decreased with the increasing number of double substitutions. A high saturation magnetization value (Ms = 69.6 emu/g) was obtained using a La3+-Sm3+ co-doped ratio of 0.2 at 1200 for 2 h, and a high coercive force value (Hc = 1192.0 Oe) was acquired using the same ratio at 1000 °C.

Effect of MWCNTs Functionalization on Thermal, Electrical, and Ammonia-Sensing Properties of MWCNTs/PMMA and PHB/MWCNTs/PMMA Thin Films Nanocomposites.

Partially biodegradable polymer nanocomposites Poly(3-Hydroxybutyrate) (PHB)/MultiwalledCarbon Nanotubes (MWCNTs)/Poly(Methyl Methacrylate) (PMMA)and non-biodegradable nanocomposites (MWCNTs/PMMA) were synthesized, and their thermal, electrical, and ammonia-sensing properties were compared. MWCNTs were chemically modified to ensure effective dispersion in the polymeric matrix. Pristine MWCNTs (p-MWCNTs) were functionalized with -COOH (a-MWCNTs) and amine groups (f-MWCNTs). Then, PHB grafted multiwalled carbon nanotubes (g-MWNTs) were prepared by a 'grafting to' technique. The p-MWCNTs, a-MWCNTs, f-MWCNTs, and g-MWCNTs were incorporated into the PMMA matrix and PMMA/PHB blend system by solution mixing. The PHB/f-MWCNTs/PMMA blend system showed good thermal properties among all synthesized nanocomposites. Results from TGA and dTGA analysis for PHB/f-MWCNTs/PMMA showed delay in T5 (about 127 °C), T50 (up to 126 °C), and Tmax (up to 65 °C) as compared to neat PMMA. Higher values of frequency capacitance were observed in nanocomposites containing f-MWCNTs and g-MWCNTs as compared to nanocomposites containing p-MWCNTs and a-MWCNTs. This may be attributed to their excellent interaction and good dispersion in the polymeric blend. Analysis of ammonia gas-sensing data showed that PHB/g-MWCNTs/PMMA nanocomposites exhibited good sensitivity (≈100%) and excellent repeatability with a constant response. The calculated limit of detection (LOD) is 0.129 ppm for PHB/g-MWCNTs/PMMA, while that of all other nanocomposites is above 40 ppm.

Structural and Magnetoelectrical Properties of MFe2O4 (M = Co, Ni, Cu, Mg, and Zn) Ferrospinels Synthesized via an Egg-White Biotemplate.

Nanocrystalline metal ferrites (MFe2O4, M = Co, Ni, Cu, Mg, and Zn) were successfully synthesized via autocombustion synthesis using egg white. X-ray diffraction (XRD) measurements revealed the crystallization of the entire ferrites either in the tetragonal structure, such as in the case of CuFe2O4, or cubic spinels such as in other studied ferrites. The Fourier transform infrared spectral study revealed the characteristic vibration bands of ferrites. Compared to other synthesis methods, the observed variation in the obtained structural parameters could be due to the different cation distribution of the prepared ferrites. In agreement with XRD measurements, the transmission electron microscopy images showed agglomerated particles with cubic morphology for all ferrites. On the other hand, CuFe2O4 showed tetragonal morphology. The magnetization values were found to vary with the type of the metal ion, and CoFe2O4 showed the highest one (42.8 emu/g). Generally, the lower magnetization values obtained than those reported in the literature for all studied ferrites could be attributed to the smaller particle sizes or the cation redistribution. The obtained coercivity values are observed to be higher than their related values in the literature, exhibiting the impact of the present synthesis route. Ac-conductivity as a function of temperature and frequency indicated semiconducting properties with the observed change in the conduction mechanism by increasing the temperature. The obtained low dielectric constant values could suggest using the entire ferrites in high-frequency applications such as microwave devices.

A Robust and Highly Precise Alternative against the Proliferation of Intestinal Carcinoma and Human Hepatocellular Carcinoma Cells Based on Lanthanum Strontium Manganite Nanoparticles.

In this report, lanthanum strontium manganite at different Sr2+ ion concentrations, as well as Gd3+ or Sm3+ ion substituted La0.5-YMYSr0.5MnO3 (M = Gd and Sm, y = 0.2), have been purposefully tailored using a sol gel auto-combustion approach. XRD profiles confirmed the formation of a monoclinic perovskite phase. FE-SEM analysis displayed a spherical-like structure of the La0.8Sr0.2MnO3 and La0.3Gd0.2Sr0.2MnO3 samples. The particle size of the LSM samples was found to decrease with increased Sr2+ ion concentration. For the first time, different LSM concentrations were inspected for their cytotoxic activity against CACO-2 (intestinal carcinoma cells) and HepG-2 (human hepatocellular carcinoma cells). The cell viability for CACO-2 and HepG-2 was assayed and seen to decrease depending on the Sr2+ ion concentration. Half maximal inhibitory concentration IC50 of CACO-2 cell and HepG-2 cell inhibition was connected with Sr2+ ion ratio. Low IC50 was noticable at low Sr2+ ion content. Such results were correlated to the particle size and the morphology. Indeed, the IC50 of CACO-2 cell inhibition by LSM at a strontium content of 0.2 was 5.63 ± 0.42 µg/mL, and the value increased with increased Sr2+ ion concentration by up to 0.8 to be = 25 ± 2.7 µg/mL. Meanwhile, the IC50 of HepG-2 cell inhibition by LSM at a strontium content of 0.2 was 6.73 ± 0.4 µg/mL, and the value increased with increased Sr2+ ion concentration by up to 0.8 to be 31± 3.1 µg/mL. All LSM samples at different conditions were tested as antimicrobial agents towards fungi, Gram positive bacteria, and Gram negative bacteria. For instance, all LSM samples were found to be active towards Gram negative bacteria Escherichia coli, whereas some samples have presumed antimicrobial effect towards Gram negative bacteria Proteus vulgaris. Such results confirmed that LSM samples possessed cytotoxicity against CACO-2 and HepG-2 cells, and they could be considered to play a substantial role in pharmaceutical and therapeutic applications.

Fabrication and Characterization of Sulfonated Graphene Oxide-Doped Polymeric Membranes with Improved Anti-Biofouling Behavior.

In this study, cellulose acetate (CA) was blended with sulfonated graphene oxide (SGO) nanomaterials to endow a nanocomposite membrane for wastewater treatment with improved hydrophilicity and anti-biofouling behavior. The phase inversion method was employed for membrane fabrication using tetrahydrofuran (THF) as the solvent. The characteristics of CA-SGO-doped membranes were investigated through thermal analysis, contact angle, SEM, FTIR, and anti-biofouling property. Results indicated that anti-biofouling property and hydrophilicity of CA-SGO nanocomposite membranes were enhanced with addition of hydrophilic SGO nanomaterials in comparison to pristine CA membrane. FTIR analysis confirmed the successful decoration of SGO groups on CA membrane surface while revealing its morphological properties through SEM analysis. Thermal analysis performed using DSC confirmed the increase in thermal stability of CA-SGO membranes with addition of SGO content than pure CA membrane.

Investigating the Antibacterial Activity of Polymeric Membranes Fabricated with Aminated Graphene Oxide.

A novel, functionalized graphene oxide-based cellulose acetate membrane was fabricated using the phase inversion method to improve the membrane characteristics and performance. We studied the effect of aminated graphene oxide (NH2-GO) composite on the CA membrane characteristics and performance in terms of membrane chemistry, hydrophilicity, thermal and mechanical stability, permeation flux, and antibacterial activity. The results of contact angle and water flux indicate the improved hydrophilic behavior of composite membranes in comparison to that of the pure CA membrane. The AGO-3 membrane showed the highest water flux of about 153 Lm-2h-1. The addition of hydrophilic AGO additive in CA membranes enhanced the antibacterial activity of AGO-CA membranes, and the thermal stability of the resulting membrane also improved since it increases the Tg value in comparison to that of a pristine CA membrane. The aminated graphene oxide (NH2-GO) was, therefore, found to be a promising additive for the fabrication of composite membranes with potent applications in wastewater treatment.

The Role of Orientation and Temperature on the Mechanical Properties of a 20 Years Old Wind Turbine Blade GFR Composite.

This work evaluates the mechanical properties of the glass fiber reinforced polymer (GFRP) material taken from an out of service 100 KW power wind turbine blade which has been in service life of 20 years old. Investigated samples were taken from two positions of undamaged regions at 1.6 m and 5.4 m from the rotor hub, respectively. Microstructure investigation and lay-up analysis were carried out. Fiber weight fraction of the investigated samples was ranging between 0.55-0.60. Tensile and compression tests were carried out at the temperature range from -10 °C to +50 °C on specimens which were machined so as to be loaded in the blade length direction LD, transverse to the blade length TD and off axis; 45° to the blade length. Tensile elastic modulus of the investigated GFRP was determined in the three direction tested. The number of fiber fabric layers found to be decreasing along the blade length away from the root and the density of the fibers along the length is the highest (858 gm/mm2) and in the transverse direction is the lowest (83 gm/mm2). The microstructure of the GFRP composite showed good wetting for the fiber by the polymer with some features of lack of penetration at the high density fiber bundles and some production porosity in the matrix. The tensile Properties at room temperature (RT) and high temperature are almost similar with the highest properties for the samples aligned with the blade length. The compressive strength is highest at the transverse direction samples and lowest at the blade length direction and decreasing with the increase of the test temperature. The bending properties are significantly affected by the fiber orientation with the highest properties for samples aligned with the blade length and the lowest for the samples with the transverse direction.

Synthesis of Eco-Friendly Biopolymer, Alginate-Chitosan Composite to Adsorb the Heavy Metals, Cd(II) and Pb(II) from Contaminated Effluents.

Efficient removal of Cd(II) and Pb(II) from contaminated water is considered a fundamental point of view. Synthetic hydrogel biopolymers based on chitosan and alginate (cost-effective and eco-friendly) were successfully designed and characterized by highly efficient removal contaminants. The sorbents are characterized by FTIR, SEM-EDX, TGA, XPS analyses and textural properties which are qualified by N2 adsorption. The sorption properties are firstly investigated by the effect of pH, sorption isotherms, uptake kinetics, and selectivity from multi-metal solution with equi-molar concentration. The sorbent with 1:3 ratios (of chitosan and alginate respectively) is the most effective for metal removal (i.e., 0.81 mmol Cd g-1 and 0.41 mmol Pb g-1). Langmuir and Sip's models fitted better the adsorption isotherms compared to the Freundlich model. Uptake kinetics was well fitted by pseudo-first-order rate equation, while the saturation was achieved within 40 min. The sorbent shows good reproducibility through duplicate the experiments with negligible decreasing efficiency (>2.5%). The sorbent was applied for water treatment on samples collected from the industrial area (i.e., 653 and 203 times over the MCL for Cd(II) and Pb(II) respectively according to WHO). The concentration of Cd and Pb was drastically decreased in the effluents as pH increased with removal efficiency up to 99% for both elements at pH 5.8 and SD equivalent 1 g L-1 for 5 h.

Developed Process Circuit Flowsheet of Al Amar Ore for Production of Nanocrystalline Ferrite and Improving Gold Recovery.

Al Amar gold ore is rich in sulfides of base metals and is commercially applied for the production of copper concentrate via floatation and gold bullion by cyanidation of tailing. The current process flowsheet suffers from low gold recovery (∼60%) and loss of metals in the hazardous stockpiled residue. This work addresses these drawbacks by a newly experimental redesign of the process circuit. The innovative flowsheet comprises a sequence of operations, including acid leaching of the roasted ore, gold recovery from the leach residue, and preparation of a valuable zinc-copper-lead ferrite from the filtrate by coprecipitation followed by heat treatment. The ore is roasted at 650 °C and then leached in 20% HCl, where most of Zn, Cu, Pb, and Fe contents are dissolved, while pristine gold remains in the residue. Most of the gold (∼93%) can be recovered by cyanidation of the acid leach residue. Stoichiometric ratios of dissolved Zn, Cu, Pb, and Fe in the acid leach solution can be kept at 0.6:0.3:0.1:2.0, respectively, only by adding a small amount of ferric chloride. These metals are coprecipitated at varying pH values from 8 to 10, and the produced powders are annealed at temperatures from 600 to 1100 °C. X-ray diffraction (XRD) charts reveal sharp peaks of the targeted Zn0.6Cu0.3Pb0.1Fe2O4 phase at 600 °C, while a highly crystalline single phase is obtained at 1100 °C, independently of precipitation pH. The crystalline size of the produced powders increases with annealing temperatures (from 18-27 nm at 600 °C to 85-105 nm at 1100 °C). The finest size is found at pH 12. Scanning electron microscopy (SEM) investigation shows uniform cubic microstructures of samples annealed at 1100 °C. The produced ferrite powders exhibit soft magnetic characteristics. Saturation magnetization, M s, substantially increases with pH. Coercivity, H c, increases with increasing annealing temperatures, from 600 to 800 °C, and decreases above 800 °C. Preliminary cost-benefit analysis revealed that the profit margin of the proposed process flowsheet is promising. The wastewater is almost free of heavy metals. Our advances in high gold recovery and preparation of valuable magnetic nanocrystalline ferrite provide exciting opportunities to enhance and maximize Al Amar ore production for practical applications.