Possible origin of ferromagnetism in antiferromagnetic orthorhombic-YFeO3: A first-principles study

Rare-earth orthoferrites (RFeO₃) are well-known for the antiferromagnetic ground state. However, some of the recent experimental results suggest that the few members of RFeO₃ family possess ferromagnetism. In the present investigation we report the possible origin of ferromagnetism in antiferromagnetic YFeO₃ using density functional theory. For this purpose, we have considered pure as well as self-doping in YFeO₃ i.e. by considering the point defect at Y, Fe and O sites. Our finding suggests that the point defects in YFeO₃ results in the mixed-valence state of Fe, which may result in ferromagnetism through Zener double exchange mechanism.     

Mechanical,thermal and dynamic‐mechanical behavior of banana fiber reinforced polypropylene nanocomposites

Natural fiber‐reinforced nanocomposites based on polypropylene/nanoclay/banana fibers were fabricated by melt mixing in a twin‐screw extruder followed by compression molding in this current study. Maleic anhydride polypropylene copolymer (MA‐g‐PP) was used as a compatibilizer to increase the compatibility between the PP matrix, clay, and banana fiber to enhance exfoliation of organoclay and dispersion of fibers into the polymer matrix. Variation in mechanical, thermal, and physico‐mechanical properties with the addition of banana fiber into the PP nanocomposites was investigated. It was observed that 3 wt% of nanoclay and 5 wt% of MA‐g‐PP within PP matrix resulted in an increase in tensile and flexural strength by 41.3% and 45.6% as compared with virgin PP. Further, incorporation of 30 wt% banana fiber in PP nanocomposites system increases the tensile and flexural strength to the tune of 27.1% and 15.8%, respectively. The morphology of fiber reinforced PP nanocomposites has been examined by using scanning electron microscopy and transmission electron microscopy. Significant enhancement in the thermal stability of nanocomposites was also observed due to the presence of nanoclay under thermogravimetric analysis. Dynamic mechanical analysis tests revealed an increase in storage modulus (E′) and damping factor (tan δ), conforming the strong interaction between nanoclay/banana fiberand MA‐g‐PP in the fiber‐reinforced nanocomposites systems. POLYM. COMPOS., © 2011 Society of Plastics Engineers.     

Composition and Recyclability Analysis of Poly(Vinyl Chloride) Recovered from Computer Power Cables and Commercial Wires

The product‐based recycling of the electrical and electronic devices and their by‐products are limited due to their complex characteristics and dissimilar material characteristics. However, such recycling procedures give clear ideas about the composition and possible recycling options of the materials present in them. Consequently, the present study deals with isolation and recycling of the major polymeric fraction present in the waste computer power supply cables (CPS) and electrical power supply (EPS) wires isolated from the household items. The composition analysis of CPS and EPS indicates that the poly(vinyl chloride) (PVC) is the major polymeric fraction along with minor content of polyethylene (PE) and polycarbonate (PC). Further, this research compares the mechanical recyclability of the PVC recovered from the CPS and EPS. Among the PVC's analyzed, PVC isolated from the EPS has been indicated superior mechanical properties. Similarly, thermal degradation analysis (TGA) indicated higher thermal stability for the PVC isolated from EPS. Besides, the flammability of the PVC specimens was studied and concluded with the possible mechanism occurring during combustion. Moreover, this study points out that PVC recovered from EPS and CPS can be mechanically recycled for the elimination of the waste. J. VINYL ADDIT. TECHNOL., 26:213–223, 2020. © 2019 Society of Plastics Engineers     

Acrylic-ester-polyol based novel two-component polyurethane clear coat: Evaluation of performance characteristics

In the current study, a combination of acrylic polyol (AP) and ester polyol (EP) were synthesized and reacted at variable ratios with hexamethylene diisocyanates and isophorone diisocyanates to prepare a transparent two-component polyurethane (PU) coating formulation. The formations of the polyol system, isocyanate system, and the PU systems were confirmed by ¹H nuclear magnetic resonance and Fourier-transform infrared spectroscopy. Transparency of the coatings was examined using haze, and gloss measurement, which showed acrylic-ester-polyurethane (aePU-5 and aePU-6) have 91.5% and 91.8% transparency and gloss of 90.3 and 90.7 GU respectively. The thermal properties like T_g and the thermal stability of the coatings were verified using differential scanning calorimetry, and thermogravimetric analysis respectively which was found to increase with increasing EP content and decreasing AP content which may be ascribed to improved compatibility of copolymers, and homogeneity in PU along with enhanced crosslinking density. The degree of adhesion of coating with the substrate was validated from lap-shear, and cross-cut tape test which showed improved performance at AP:EP ratio of 60:40. The coatings were found to exhibit resistance toward pencil hardness with aePU-5 and aePU-6 having the optimum resistance of 9H. The surface morphology and topography were observed under scanning electron microscopy, and atomic force microscopy, respectively. The outcome confirms the higher smoothness of the surfaces subjected to the increase in EP content. The PU system with 40 wt% AP content and 60 wt% EP designated as aePU-5 was found to exhibit optimum performance.     

Thermoelectric properties of plasma sprayed of calcium cobaltite (Ca2Co2O5)

The thermoelectric properties of calcium cobaltite deposits produced by the plasma spray process are investigated from room-temperature to 873 K. Synthesis of Ca₃Co₂O₆ and Ca₂Co₂O₅ powders were prepared by the solid-state reaction from CaO and CoO_x starting powders. During their subsequent plasma spray Ca particles experience preferential evaporation within the plasma, resulting in a complex interplay among process conditions, stoichiometry, and resultant phases. The as-sprayed material predominantly contains amorphous and secondary phases. Upon annealing, the deposits show sensitivity to phase evolution and therefore thermoelectric properties. Through screening studies, optimal annealing conditions were identified which show a p-type Seebeck coefficient value of 180 μV K^?1, electrical conductivity of 1.09 × 10⁴ S m^?1, thermal conductivity of 1.16 W m^-1 K^-1 at 873 K. The resultant figure of merit value reached 0.266 for this combination of processing and thermal treatment and is in line with data reported from other techniques for this system.     

Perspectives on Inhibiting β‐Amyloid Aggregation through Structure‐Based Drug Design

Targeting β‐amyloid (Aβ) remains the most desired strategy in Alzheimer’s disease (AD) drug discovery research. Many peptides that specifically target Aβ aggregates are known, encompassing efforts from both industrial and academic research settings. However, in clinical terms, not much success has been gained with peptide research; in turn, small drug‐like molecules are already globally recognized as showing promise as an alternate approach. Aβ aggregation inhibitors are the most important part of the multifunctional drug design regimen for treating AD. Unfortunately, rational drug design approaches with small molecules are still in the initial stages. Herein we highlight, update, and elaborate on the structural anatomy of Aβ and known Aβ aggregation inhibitors in hopes of helping to optimize their use in structure‐based drug design approaches toward inhibitors with greater specificity. Furthermore, we present the first review of efforts to target a previously uncharacterized region of acetylcholinesterase: the N‐terminal 7–20 sub‐region, which was experimentally elucidated to participate in Aβ aggregation and deposition.     

Exploring the Molecular Interactions of 7,8-Dihydroxyflavone and Its Derivatives with TrkB and VEGFR2 Proteins

7,8-Dihydroxyflavone (7,8-DHF) is a TrkB receptor agonist, and treatment with this flavonoid derivative brings about an enhanced TrkB phosphorylation and promotes downstream cellular signalling. Flavonoids are also known to exert an inhibitory effect on the vascular endothelial growth factor receptor (VEGFR) family of tyrosine kinase receptors. VEGFR2 is one of the important receptors involved in the regulation of vasculogenesis and angiogenesis and has also been implicated to exhibit various neuroprotective roles. Its upregulation and uncontrolled activity is associated with a range of pathological conditions such as age-related macular degeneration and various proliferative disorders. In this study, we investigated molecular interactions of 7,8-DHF and its derivatives with both the TrkB receptor as well as VEGFR2. Using a combination of molecular docking and computational mapping tools involving molecular dynamics approaches we have elucidated additional residues and binding energies involved in 7,8-DHF interactions with the TrkB Ig2 domain and VEGFR2. Our investigations have revealed for the first time that 7,8-DHF has dual biochemical action and its treatment may have divergent effects on the TrkB via its extracellular Ig2 domain and on the VEGFR2 receptor through the intracellular kinase domain. Contrary to its agonistic effects on the TrkB receptor, 7,8-DHF was found to downregulate VEGFR2 phosphorylation both in 661W photoreceptor cells and in retinal tissue.     

Bio-hydrometallurgical processing of low grade chalcopyrite for the recovery of copper metal

A process flowsheet was developed to recover copper metal from the lean sulfide ore of copper available at Malanjkhand, Hindustan Copper Limited (HCL), India. Copper pregnant leach solution (PLS) obtained from bio-heap leaching of chalcopyrite containing 0.3% copper was purified through solvent extraction (SX) and the copper recovered by electrowinning (EW). The copper-free raffinate obtained from SX stripping unit was returned back to the bioleaching circuit. The purity of the electrolytic copper produced at pilot scale was found to be 99.96%. During electrowinning, the effect of flow rate of electrolyte on current efficiency and energy consumption was also studied.     

Coumarin‐based polymer and its silver nanocomposite as advanced antibacterial agents: Synthetic path,kinetics of polymerization,and applications

A novel polymer bearing coumarin pendants of 4‐allyloxy‐2H‐chromen‐2‐one (ACO) was synthesized by atom transfer radical polymerization (ATRP) in toluene at 110°C using 2‐Bromoisobutyryl bromide (BIBB), Cu (I) Br, and 2,2′‐bipyridyl (bpy) as initiator, catalyst, and ligand, respectively. The most appropriate molar concentration ratio of [ACO] : [BIBB] : [Cu (I) Br] : [bpy] was found to be 40 : 1 : 1 : 2 for controlled polymerization. Successful chain extension polymerization of poly (4‐allyloxy‐2H‐chromen‐2‐one) (PACO) confirms the livingness of the process. The activation energy (E_a) (76.26 kJ mol^?1) and enthalpy of activation (ΔH^?) (73.07 kJ mol^?1) were in good agreement to each other proving the feasibility of the reaction and negative value of entropy of activation (ΔS^?) (?320 J mol^?1 K^?1) supported the highly restricted movement of reacting species in transition state during polymerization. Initial polymer decomposition temperature of PACO was found to be 130°C. SEM analysis revealed that polymer surface is not smooth with pointed rod like shapes. The polymer/Ag nanocomposite was synthesized and examined in view of antibacterial effect against Enterococcus faecalis, Staphylococcus aureus, Escherichia coli, Proteus mirabilis, and Klebsiella pneumonae. PACO and its Ag nanocomposite (PACON) have been found to be active selectively against bacterial pathogen E. fecalis with minimum inhibitory concentration of 50 and 32 μg mL^?1, respectively. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012