A note on strong skew Jordan product preserving maps on von Neumann algebras

Periodica Mathematica Hungarica - Let $$\mathcal {A}$$ be a von Neumann algebra acting on the complex Hilbert space $$\mathcal {H}$$ and $$\Phi {:}\,\mathcal {A} \longrightarrow \mathcal {A}$$ be a...     

A Fe<Subscript>3</Subscript>O<Subscript>4</Subscript>@SiO<Subscript>2</Subscript>@graphene quantum dot core-shell structured nanomaterial as a fluorescent probe and for magnetic removal of mercury(II) ion

The authors describe the synthesis of a multifunctional nanocomposite with an architecture of type Fe₃O₄@SiO₂@graphene quantum dots with an average diameter of about 22 nm. The graphene quantum dots (GQDs) were covalently immobilized on the surface of silica-coated magnetite nanospheres via covalent linkage to surface amino groups. The nanocomposite displays a strong fluorescence (with excitation/emission peaks at 330/420 nm) that is fairly selectively quenched by Hg²⁺ ions, presumably due to nonradiative electron/hole recombination annihilation. Under the optimized experimental conditions, the linear response to Hg²⁺ covers the 0.1 to 70 μM concentration range, with a 30 nM lower detection limit. The high specific surface area and abundant binding sites of the GQDs result in a good adsorption capacity for Hg²⁺ (68 mg?g^?1). The material, due to its superparamagnetism, can be separated by using a magnet and also is recyclable with EDTA so that it can be repeatedly used for simultaneous detection and removal of Hg²⁺ from contaminated water.

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Graphical abstract A schematic view of preparation process for the Fe₃O₄@SiO₂@graphene quantum dots nanocomposite (denoted as Fe₃O₄@SiO₂@GQDs). The graphene quantum dots were covalently immobilized on the surface of silica-coated magnetite nanospheres (Fe₃O₄@SiO₂) via covalent linkage to surface amino groups.

     

Expedient Catalytic Access to Knöevenagel Condensation Using Sr<Subscript>3</Subscript>Al<Subscript>2</Subscript>O<Subscript>6</Subscript> Nanocomposite in Room Temperature

Sr₃Al₂O₆ nanocomposite was prepared by sol gel method using aluminum isopropoxide, strontium nitrate, acetylacetone and polyethylene glycol as template, followed by calcination at 900 °C. This nanocomposite was characterized by various techniques including X-ray powder diffraction, infrared spectroscopy, elemental analysis, scanning transmission microscope and transmission electron microscope. It was found that Sr₃Al₂O₆ nanocomposite successfully catalyzes the Knöevenagel condensation of aromatic aldehydes with malononitrile in room temperature in ethanol. Expedient access to the corresponding Knöevenagel adducts in moderate to high yields within 6 min is promising. The recovered catalyst was reused for three times without significant loss of activity.     

Guanine-Stabilized Formamidinium Lead Iodide Perovskites

Formamidinium (FA) lead iodide perovskite materials feature promising photovoltaic performances and superior thermal stabilities. However, conversion of the perovskite α-FAPbI₃ phase to the thermodynamically stable yet photovoltaically inactive δ-FAPbI₃ phase compromises the photovoltaic performance. A strategy is presented to address this challenge by using low-dimensional hybrid perovskite materials comprising guaninium (G) organic spacer layers that act as stabilizers of the three-dimensional α-FAPbI₃ phase. The underlying mode of interaction at the atomic level is unraveled by means of solid-state nuclear magnetic resonance spectroscopy, X-ray crystallography, transmission electron microscopy, molecular dynamics simulations, and DFT calculations. Low-dimensional-phase-containing hybrid FAPbI₃ perovskite solar cells are obtained with improved performance and enhanced long-term stability.     

Selection of Conditions for Cellulase and Xylanase Extraction from Switchgrass Colonized by <Emphasis Type="Italic">Acidothermus cellulolyticus</Emphasis>

Solid-state fermentation has been widely used for enzyme production. However, secreted enzymes often bind to the solid substrate preventing their detection and recovery. A series of screening studies was performed to examine the role of extraction buffer composition including NaCl, ethylene glycol, sodium acetate buffer, and Tween 80, on xylanase and cellulase recovery from switchgrass. Our results indicated that the selection of an extraction buffer is highly dependent on the nature and source of the enzyme being extracted. While a buffer containing 50 mM sodium acetate at pH 5 was found to have a positive effect on the recovery of commercial fungal-derived cellulase and xylanase amended to switchgrass, the same buffer had a significant negative effect on enzyme extraction from solid fermentation samples colonized by the bacterium Acidothermus cellulolyticus. Xylanase activity was more affected by components in the extraction buffers compared to cellulase. This study demonstrated that extraction followed by diafiltration is important for assessing enzyme recovery from solid fermentation samples. Reduction in activity due to compounds present in the switchgrass extracts is reversible when the compounds are removed via diafiltration.     

Theoretical study of the effects of substitution,solvation, and structure on the interaction between nitriles and methanol

We report an investigation on intermolecular interactions in R? CN ··· H? OCH₃ (R = H, CH₃, F, Cl, NO₂, OH, SH, SCH₃, CHO, COCH₃, CH₂Cl, CH₂F, CH₂OH, CH₂COOH, CF₃, SCOCH₃, SCF₃, OCHF₂, CH₂CF₃, CH₂OCH₃, and CH₂CH₂OH) complexes using density functional theory. The calculations were conducted on B3LYP/6‐311++G** level of theory for optimization of geometries of complexes and monomers. An improper hydrogen bonding (HB) in the H₃CO? H ··· NC? R complexes was observed in that N atom of the nitriles functions acts as a proton acceptor. Furthermore, quantum theory of “Atoms in Molecules” (AIM) and natural bond orbital (NBO) method were applied to analyze H‐bond interactions in respective complexes. The electron density (ρ) and Laplacian (?²ρ) properties, estimated by atoms in molecules calculations, indicate that H ··· N bond possesses low ρ and positive ?²ρ values, which are in agreement with partially covalent character of the HBs, whereas O? H bonds have negative ?²ρ values. In addition, the weak intermolecular force due to dipole–dipole interaction (U) is also considered for analysis. The examination of HB in these complexes by quantum theory of NBO method fairly supports the ab initio results. Natural population analysis data, the electron density, and Laplacian properties, as well as, the ν(O? H) and γ(O? H) frequencies of complexes, calculated at the B3LYP/6‐311++G** level of theory, are used to evaluate the HB interactions. The calculated geometrical parameters and conformational analysis in water phase solution show that the H₃CO? H ··· NC? R complexes in water are more stable than that in gas phase. The obtained results demonstrated a strong influence of the R substituent on the properties of complexes. Numerous correlations between topological, geometrical, thermodynamic properties, and energetic parameters were also found. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Electron spin resonance spectra of nitrogen heterocyclic radical ions

Abstract

We introduce a representative benchmark database of 20 cycloreversion reaction energies obtained by means of the high-level W1 thermochemical protocol. We use these benchmark values to assess the performance of a variety of contemporary DFT, double-hybrid DFT (DHDFT), standard ab initio, and compound thermochemistry methods. We show that this set of reaction energies provides an extremely challenging test for nearly all of the considered DFT and DHDFT methods. For example, about 80% of the considered functionals result in root-mean-square deviations (RMSDs) above 10 kJ mol^?1. The best DFT and DHDFT procedures are ωB97X and DSD-PBEP86-D3, with RMSDs of 4.7 and 7.9 kJ mol^?1, respectively. Coupled with the fact that the barrier heights for these reactions also pose a significant challenge for many DFT methods, this work shows that only a handful of functionals can quantitatively describe all aspects of the potential energy surface of this important class of reactions. In addition, this work shows that London dispersion effects are particularly large for this class of reactions. For example, empirical D3 dispersion corrections reduce the RMSDs for the DFT and DHDFT procedures by amounts ranging from 3.5 (PBE and B2K-PLYP) to 22.0 (BLYP) kJ mol^?1.     

Microperoxidase-11/NH2-FSM16 as a H2O2-resistant heterogeneous nanobiocatalyst: a suicide-inactivation study

The catalytic activity of heme peptides is an area of intense investigation. They are utilized for exploring the fine details of structural and functional properties of an active site, and to create minimized and industrial catalysts. The peroxidase activity and kinetics of suicide-inactivation of microperoxidase-11/FSM16 as a heterogeneous nanobiocatalyst in oxidation reaction of guaiacol were studied in the presence of high concentration of hydrogen peroxide (2?mM), as its natural suicide-substrate. The substrate concentration was first-order in relation to aromatic substrate (AH), and the ratio of suicide-substrate (H₂O₂) was kept much higher than the benign substrate (guaiacol). The results of kinetic analysis confirmed a similar mechanism for suicide-peroxide inactivation of horseradish peroxidase (HRP), microperoxidase (MP-11) and MP-11/NH₂-FSM16. Inactivation kinetic parameters, including intact activity of MP-11/NH₂-FSM16, ??_i, and the apparent inactivation rate constant (k _i) were obtained as 0.229?±?0.009?min^?1 and 0.651?±?0.041?min^?1 at [H₂O₂]?=?2.0?mM, respectively, in 5.0?mM phosphate buffer solution (PBS; pH 7.0) at 27?°C. Our results indicated that covalent immobilization of microperoxidase onto NH₂-FSM16 protected the heme group against peroxide inactivation resulting in generation of an efficient peroxide-resistant heterogeneous nanobiocatalyst.     

Multi-objective optimization of pin fin to determine the optimal fin geometry using genetic algorithm

In this study, one dimensional heat transfer in a pin fin is modeled and optimized. We used Bezier curves to determine the best geometry of the fin. The model equations are solved to analyze the heat transfer. Total heat transfer rate and fin efficiency factor are considered as two objective functions and multi-objective optimization carried out to maximize heat transfer rate and fin efficiency simultaneously. Fast and elitist non-dominated sorting genetic algorithm (NSGA-II) is used to determine a set of multiple optimum solutions, called ‘Pareto optimal solutions. The optimized results are presented with Pareto front which demonstrate conflict between two objective functions in the optimized point, both energy conservation and thermal analysis are carried out to verify the solution method and the results shows good precision.     

Wavefront study in a Gaussian beam passed through a nonlinear optical medium

We present a numerical model to study the wavefront of a Gaussian laser beam propagated through a nonlinear Kerr media. The model is based on the Gaussian decomposition method. The interaction between a laser beam and a self-focusing or self-defocusing media is discussed from the viewpoint of wavefront distortion. The method is useful for simulation of the wavefront of the beam next to the sample. We also compare our results with those obtained from z-scan method. There is a quite good agreement between data from z-scan method and our results.