Origin of semiconductor and half-metallic behaviors in the perovskite materials RbXF3 (X = Co,Mn, Fe or V): A GGA + U approach

In this paper, we study and discuss the structural, and electronic properties of the RbXF3 (X = Co, Mn, V or Fe) Perovskite Materials using the Density Functional Theory (DFT). Also, the origin of both semi-conductor (SM) and half-metallic (HM) characters have been outlined. The density functional theory (DFT) has been applied to illustrate the physical properties of the RbXF₃ (X = Co, Mn, Fe or V) perovskite materials. The generalized gradient approximation introduced by Perdew–Burke and Ernzerhof (GGA-PBE) with Hubbard correction has been used for modeling the physical properties of the RbXF₃ (X = Co, Mn, V or Fe) perovskite compounds. The total and partial densities of states of each solar perovskite RbVF₃ (X = Co, Mn, Fe or V) material have been illustrated and discussed. In addition, the contribution of the different elements: Rb, Co, Mn, Fe, V and F, has been investigated revealing the most contributing ones in the valance and conduction bands. The magnetic behavior of the studied solar perovskites RbVF₃ (X = Co, Mn, Fe or V) materials, has been outlined. It is found that the perovskites RbCoF₃ and RbFeF₃ are half-metallic, while the materials RbMnF₃ and RbVF₃ exhibit a semi-conductor behavior.     

Ultrafast laser machining of tapered microchannels in glass and PDMS

The ability to fabricate tapered microchannels with customizable cross sections in a variety of materials is highly desirable for microfluidic applications. This article examines ultrafast laser machining of tapered microchannel trenches in both hard (soda-lime and borosilicate glasses) and soft (PDMS elastomer) transparent solids. A simple model for channel width and depth as a function of processing parameters and threshold fluence is presented. Estimated channel sizes from the model are in good agreement with experimental results. We also show that the channel depth is a linear function of the number of laser pulses per channel width. All measurement data are found to collapse onto a single curve, which can serve as a useful guide for micromachining of tapered channels in transparent materials.     

A novel tridentate Schiff base dioxo-molybdenum(VI) complex: Synthesis,crystal structure and catalytic performance in green oxidation of sulfides by urea hydrogen peroxide

A new dioxo-molybdenum(VI) complex [MoO₂(L)(CH₃OH)] has been synthesized, using 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand (H₂L) and MoO₂(acac)₂. A monoclinic space group P2₁/c was determined by X-ray crystallography from single-crystal data of this complex. The high catalytic activity of this new Schiff base complex has been observed in the oxidation of various sulfides by urea hydrogen peroxide in ethanol affording sulfoxides and sulfones using different molar ratio of oxidant/sulfide in high/excellent yields and selectivity under mild and eco-friendly conditions. The relative high stability and desired turnover numbers have been observed for this Mo-catalyst in the oxidation reactions.     

Extraction of male steroids and progesterone from water by vegetable oil gels and their determination by partial filling capillary micellar electrokinetic chromatography

Microemulsion gels were synthetized from macadamia, linseed, olive, walnut, rapeseed, sesame, and coconut oils and frying oil made from sunflower, palm, and rapeseed oils. The gels were similar as polyacrylamide–based gels with exception of replacing dodecyl sulfate with vegetable oils. The gels were modified with celluloses, cotton, or lignin to make the emulsions sustainable for water purification. They were used to compare sorption properties when they were used as solid‐phase adsorbents in isolation of steroids from water. Hydrophobicity features of the gels were compared by detecting adsorption and extraction efficiency of nonpolar androstenedione, testosterone, and progesterone, which exist in wastewater and drinking water. Quantification was done with partial filling–micellar electrokinetic chromatography with 29.5 mM sodium dodecyl sulfate–3.4 mM sodium taurocholate as the micelle and 20 mM ammonium acetate (pH 9.68) as the electrolyte. UV‐detection was used. Methanol was the best eluent for extraction of steroids from gels. The highest recoveries were from frying oil and rapeseed oil gels modified with celluloses. They also possessed the best floating properties on water surface. Lignin modified gels were too hydrophilic, when in touch with water they filled up with water. They also had the lowest capacity.     

Copper Salt Catalyzed Synthesis of Functionalized 2H‐Pyranes

A copper‐catalyzed reaction between terminal alkynes, oxiranes, and malonitrile has been described. In this transformation, copper acetylide was attacked on oxiranes to form homopropargyl alkoxy‐copper intermediate that was further transferred to 2H‐pyrane skeletons by reaction with malonitrile. We found that the reaction was not productive without hexafluoroisopropanol.     

Thermal-exergetic behavior of a vertical double-tube heat exchanger with bubble injection

The use of air bubbles as a heat transfer improvement technique for heat exchangers has been proposed by some researchers. The vertical motion of tiny bubbles because of density difference with liquid provides extra vibration, eddies, turbulences, and consequently further heat transfer rate. The variety of affected parameters, such as injection method, air mass flow rate, bubbles size, number of perforations that forms bubbles, etc., has added to the complexity of this phenomena so that any change in the said parameters significantly influences the thermal-exergetic behavior of the heat exchanger. The quality and quantity of the impact of bubbles on the thermal performance of heat exchangers are different for any type of them. Moreover, each type of heat exchanger requires a specific injection method depending on the heat exchanger structure. In the present research, an injection way is proposed for vertical double-tube heat exchangers, and the effect of bubbles on thermal-exergetic characteristics is experimentally studied and discussed, which have not been performed before. Nondimensional exergy destruction, number of heat transfer units, and effectiveness are the main evaluated parameters in the present paper. Results showed a significant thermal improvement of the heat exchanger under the bubble injection.     

Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds

MP2/aug-cc-pVTZ calculations were carried out on complexes wherein the proton or the lithium cation is located between π-electron systems, or between π-electron and σ-electron units. The acetylene or its fluorine and lithium derivatives act as the Lewis base π-electron species similarly to molecular hydrogen, which acts as the electron donor via its σ-electrons. These complexes may be classified as linked by π-H∙∙∙π/σ hydrogen bonds and π-Li∙∙∙π/σ lithium bonds. The properties of these interactions are discussed, and particularly the Lewis acid units are analyzed, because multi-center π-H or π-Li covalent bonds may occur in these systems. Various theoretical approaches were applied here to analyze the above-mentioned interactions—the Quantum Theory of Atoms in Molecules (QTAIM), the Symmetry-Adapted Perturbation Theory (SAPT) and the Non-Covalent Interaction (NCI) method.     

The optimum conditions for methanol conversion to dimethyl ether over modified sulfated zirconia catalysts prepared by different methods

Sulfated zirconia (SZ) and two promoted 1%Mn/SZ catalysts which have been prepared via sol gel (Mn/SZ-S) and impregnation (Mn/SZ-I) methods were studied.The morphology of the catalysts was characterized by XRD,BET,NH_3-TPD,ICP,SEM and FT-IR analysis.The conversion of methanol to dimethyl ether and hydrocarbons was carried out in the temperature range of 120-300 ℃.The Mn/SZ-S showed the highest activity due to the high surface area with suitable acidity.The optimum condition of Mn/SZ-S catalyst was investigated at 200°C and LHSV of 0.02 h~(-1) in a time range from 30 to 210 min.It was found that the total conversion decreased from 80.18% to 53.26% at 210 min.The reusability of this catalyst was studied at the optimum condition up till four cycles for 1 h.The characterization of the reused catalyst showed a significant change in the structure and surface acidity due to the blockage of the surface acid sited by carbonaceous materials.     

Shape of the particles produced by seeded dispersion polymerization of styrene

In this work, seeded dispersion polymerization of styrene was carried out in the presence of various types of seed particles. We found that in the case of polystyrene and poly(methyl methacrylate) seeds, the shape of the resulting particles remained spherical. For styrene/poly(nbutyl methacrylate) (PnBMA) and styrene/poly(lauryl methacrylate) seeding particles, raspberry like particles were produced along with those of occluded morphology. We studied the effects of various polymerization factors such as concentrations of a stabilizer, an initiator, and a monomer, a weight ratio of methanol to water, a type of initiator, weight ratio of styrene to Pn-BMA seed particles, and polymerization temperature on the formation of these raspberry-like particles. The experimental results showed that the increase of concentrations of the initiator and the stabilizer as well as that of methanol favors the formation of such particles by increasing their surface roughness. An increase of the temperature of polymerization had the same effect on the morphology of resulting product. We hypothesized that the nucleation and growth of specifically fine-structured polystyrene domains on the surface of the Pn-BMA particles guides the formation of non-linear morphology during seeded polymerization in colloidal solution.     

Rapid and mild synthesis of quinazolinones and chromeno[d]pyrimidinones using nanocrystalline copper(I) iodide under solvent-free conditions

This paper describes a very simple, efficient synthesis of quinazolinones and chromeno[d]pyrimidinones from the reaction of aryl aldehydes, urea/thiourea and active methylene compounds(dimedone/4-hydroxycoumarin) using nano-sized CuI particles under solvent-free conditions. The highlights of this new method are based on using an effective and recyclable catalyst, affording high yields of products, mild reaction conditions, facile work-up and purification.